Gaussian 16 GINC-DEPAZ12 APULGAR Optimization triticonazole_E CONF12 octanol EM64L-G16RevC.01 28-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 43 43 84 84 618 (5D, 7F) 6-311+G(d,p) 123 123 C1[X(C17H21ClN3O)] C1[X(C17H21ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 297.6543999999999 1 1 AuxInfo=1/0/N:11,12,18,19,21,20,9,7,13,10,15,14,16,8,17,5,6,22,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,20.2/rA:43nONN2NCCCC3CCCCC3C3C3C3C3C3C3C3C3ClHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s1s5;s5;s6;s7s8;s2s6;s5;s5;s8;s2s4;s3s4;s13;;s16;s16;s17s19;s17s18;s17;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s1;s14;s15;s18;s19;s20;s21;s13;s4;/rC:-1.6009,.3283,1.6233;-.52,-1.7768,.0902;.1897,-2.0238,1.2042;1.458,-2.1303,-.5586;-3.7686,.2601,.439;-2.2197,.0219,.406;-4.1252,.3312,-1.0461;-1.7663,.8353,-.8067;-2.9779,1.1155,-1.6752;-1.9374,-1.4713,.1648;-4.0489,1.6139,1.1015;-4.5551,-.8116,1.1828;-.5581,1.2586,-1.2035;.2362,-1.8376,-.982;1.3971,-2.235,.7915;.8184,1.1246,-.7007;3.5178,.8413,-.014;1.22,1.0613,.6347;1.8236,1.0786,-1.6766;3.159,.9256,-1.3505;2.5565,.9232,.9788;5.1827,.6437,.4169;-5.0969,.7989,-1.2107;-4.1854,-.6736,-1.473;-3.1954,2.1868,-1.6715;-2.8025,.841,-2.7165;-2.3936,-1.8149,-.761;-2.3285,-2.0759,.9811;-5.0975,1.8799,.9603;-3.8746,1.5864,2.1788;-3.4545,2.4329,.6884;-4.5391,-1.7783,.677;-4.186,-.9542,2.2009;-5.6029,-.515,1.2602;-1.6998,1.2714,1.7983;-.0784,-1.6931,-2.0024;2.2426,-2.467,1.4169;.496,1.1248,1.4297;1.5518,1.151,-2.7229;3.9072,.8785,-2.1306;2.8387,.8798,2.0224;-.5758,1.7706,-2.1639;2.2792,-2.2369,-1.1433; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6516461/Gau-3968642.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6516461/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization triticonazole_E CONF12 octanol 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 34.9688527 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /usr/local/gaussian/gaussian16/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 1 1 2 2 2 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 15 16 16 17 17 17 18 18 19 19 20 21 6 35 3 10 14 15 14 15 43 6 7 11 12 8 10 9 23 24 9 13 25 26 27 28 29 30 31 32 33 34 16 42 36 37 18 19 20 21 22 21 38 20 39 40 41 1.3995 0.9643 1.3437 1.4518 1.3135 1.2933 1.3258 1.3556 1.0137 1.5675 1.529 1.5331 1.5232 1.529 1.5387 1.5256 1.0909 1.0934 1.5168 1.3403 1.0931 1.091 1.0878 1.0885 1.091 1.0917 1.093 1.0911 1.0923 1.0917 1.4716 1.0885 1.0776 1.0769 1.396 1.4017 1.3863 1.3844 1.7311 1.387 1.0772 1.3831 1.0835 1.082 1.082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 10 2 14 14 15 6 6 6 7 7 11 1 1 1 5 5 8 5 5 5 9 9 23 6 6 9 7 7 7 8 8 25 2 2 2 6 6 27 5 5 5 29 29 30 5 5 5 32 32 33 8 8 16 2 2 4 3 3 4 13 13 18 20 20 21 16 16 21 16 16 20 17 17 19 17 17 18 1 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 35 10 14 14 15 15 43 43 7 11 12 11 12 12 5 8 10 8 10 10 9 23 24 23 24 24 9 13 13 8 25 26 25 26 26 6 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 16 42 42 4 36 36 4 37 37 18 19 19 21 22 22 21 38 38 20 39 39 19 40 40 18 41 41 109.0653 120.7829 111.3534 127.8579 104.9893 107.0791 125.8455 127.0671 102.5373 108.9019 114.433 109.6322 112.7424 108.4142 112.662 116.2523 105.5273 103.2329 109.3934 109.7255 104.4234 111.9771 110.4465 112.7852 110.6619 106.6201 108.3937 132.0783 119.4837 105.6424 110.6549 112.6523 109.7554 111.815 106.369 113.0371 107.4203 105.8122 111.278 110.8212 108.1911 109.579 112.0227 113.5137 106.6929 106.926 107.7612 112.9179 111.868 109.8189 108.1468 106.7168 107.0789 135.5015 113.2754 111.0696 106.2675 126.7835 126.9429 110.31 125.6496 124.0396 126.8765 115.8423 117.2724 120.5326 119.7252 119.7407 121.2677 120.6651 118.0661 122.1297 119.3561 118.5087 118.9411 120.8944 120.1637 119.8098 120.5476 119.6426 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 35 35 10 14 3 3 3 14 14 14 3 3 10 10 2 2 15 15 43 43 14 14 43 43 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 6 6 6 7 7 7 12 12 12 6 6 6 7 7 7 11 11 11 1 1 5 5 10 10 1 1 1 5 5 5 8 8 8 5 5 5 23 23 23 24 24 24 6 6 6 13 13 13 6 6 9 9 8 8 42 42 13 13 19 19 13 13 18 18 21 21 22 22 20 20 22 22 16 16 38 38 16 16 39 39 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 6 6 6 3 3 10 10 10 10 10 10 14 14 14 14 15 15 14 14 14 14 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 20 20 20 20 5 8 10 15 15 6 27 28 6 27 28 4 36 4 36 4 37 2 36 2 36 3 37 3 37 1 8 10 1 8 10 1 8 10 9 23 24 9 23 24 9 23 24 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 9 13 9 13 9 13 2 27 28 2 27 28 2 27 28 8 25 26 8 25 26 8 25 26 7 25 26 7 25 26 16 42 16 42 18 19 18 19 21 38 21 38 20 39 20 39 19 40 19 40 18 41 18 41 17 41 17 41 17 40 17 40 -64.2033 54.6464 176.4909 -179.0845 0.1045 86.0191 -150.8383 -35.4391 -93.0242 30.1185 145.5176 0.0601 179.2072 179.1776 -1.6753 -0.2272 -179.9127 -0.1943 -179.3396 -179.2037 1.651 0.2714 179.963 179.2651 -1.0433 161.4835 35.2845 -81.4821 45.3827 -80.8162 162.4172 -76.1037 157.6974 40.9308 -39.6578 -162.0023 79.3363 75.9158 -46.4287 -165.0902 -163.2082 74.4473 -44.2141 169.1881 -72.6003 49.7334 57.7342 175.9458 -61.7206 -65.7263 52.4854 174.819 -67.5732 54.706 173.4586 49.1042 171.3834 -69.864 170.673 -67.0478 51.7048 -142.0594 40.4442 -18.1901 164.3136 98.3414 -79.155 -59.8254 179.1953 58.7621 178.7249 57.7456 -62.6876 66.1415 -54.8378 -175.271 28.6794 -90.0498 151.0243 150.493 31.7638 -87.1621 -90.1685 151.1023 32.1764 -6.0486 113.2772 -128.9284 171.8168 -68.8574 48.937 1.3551 176.3057 -175.9156 -0.9649 -33.7374 147.3767 151.2331 -27.6528 179.4786 -0.8959 -1.6494 177.9761 -178.5768 0.5599 2.4259 -178.4375 -0.6824 178.9927 179.7732 -0.5517 1.4259 -178.6128 -179.0297 0.9316 -0.218 179.8203 -179.853 0.1854 -1.2933 179.0292 179.5631 -0.1145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 640 A 618 A 977 640 2056.5205931793 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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 NBasis= 618 RedAO= T EigKep= 1.15D-06 NBF= 618 NBsUse= 614 1.00D-06 EigRej= 9.68D-07 NBFU= 614 Berny optimization. local minimum Step number 17 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00250 0.00339 0.00464 0.00540 0.00692 0.00896 0.01027 0.01362 0.01573 0.01913 0.01981 0.02105 0.02197 0.02210 0.02252 0.02277 0.02285 0.02300 0.02337 0.02415 0.02438 0.02594 0.02727 0.02808 0.02816 0.03184 0.03677 0.04330 0.04640 0.04816 0.05220 0.05299 0.05365 0.05452 0.05669 0.05737 0.05842 0.06091 0.06878 0.07095 0.07222 0.07678 0.08143 0.08500 0.08827 0.10030 0.10438 0.12023 0.13745 0.15363 0.15893 0.15966 0.15994 0.15998 0.15999 0.16000 0.16001 0.16002 0.16004 0.16011 0.16032 0.16067 0.16162 0.16452 0.17366 0.18075 0.20326 0.20677 0.22016 0.22413 0.23173 0.23666 0.24889 0.25012 0.25108 0.25882 0.26160 0.27613 0.28071 0.28646 0.29341 0.29673 0.30343 0.30518 0.32546 0.34445 0.34457 0.34531 0.34552 0.34607 0.34626 0.34688 0.34697 0.34731 0.34814 0.34994 0.35131 0.35164 0.35576 0.35732 0.35755 0.35794 0.36283 0.36368 0.36403 0.38456 0.42411 0.42881 0.43502 0.45377 0.46602 0.47367 0.47731 0.48136 0.49162 0.51661 0.54623 0.55016 0.56614 0.60577 0.64627 0.68773 1.07870 -4.43493166e-08 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 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 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 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0.00002 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00005 -0.00006 -0.00006 -0.00006 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00002 0.00014 0.00018 0.00006 0.00010 0.00015 0.00019 -0.00012 -0.00016 -0.00019 0.00002 -0.00002 -0.00005 -0.00009 -0.00013 -0.00015 -0.00014 -0.00006 -0.00006 -0.00010 -0.00002 -0.00002 -0.00015 -0.00007 -0.00007 0.00005 -0.00003 -0.00003 0.00001 -0.00006 -0.00006 -0.00024 -0.00015 -0.00019 -0.00011 0.00025 0.00020 0.00016 0.00012 -0.00001 0.00003 0.00004 0.00008 0.00001 -0.00003 -0.00004 -0.00008 0.00002 0.00007 0.00001 0.00006 -0.00001 -0.00002 -0.00000 -0.00001 -0.00002 -0.00001 -0.00006 -0.00005 0.00001 -0.00005 0.00005 -0.00001 2.69044 1.82469 2.58351 2.77183 2.50068 2.46413 2.52667 2.58292 1.91856 2.99145 2.90959 2.91461 2.89315 2.90526 2.92384 2.90222 2.06361 2.06836 2.88475 2.54519 2.06843 2.06533 2.05522 2.05466 2.06548 2.06584 2.06776 2.06526 2.06787 2.06734 2.78698 2.05987 2.03464 2.03549 2.65438 2.66431 2.62888 2.62657 3.33673 2.63010 2.03745 2.62648 2.05010 2.04649 2.04693 1.90116 2.10996 1.93943 2.23376 1.82880 1.87154 2.19527 2.21618 1.78342 1.89956 1.99414 1.91821 1.97190 1.89355 1.96004 2.02465 1.82843 1.80449 1.91008 1.93696 1.82605 1.95005 1.91992 1.96993 1.92832 1.87027 1.88807 2.30775 2.08712 1.84827 1.93074 1.96612 1.90841 1.94788 1.86295 1.98758 1.86864 1.84249 1.93606 1.91606 1.90947 1.90811 1.94173 1.96799 1.87678 1.87860 1.88741 1.96611 1.94070 1.91130 1.89333 1.87083 1.87825 2.37598 1.97066 1.93494 1.85742 2.20935 2.21641 1.92758 2.19104 2.16457 2.20996 2.02658 2.04664 2.11241 2.08554 2.08524 2.11870 2.09419 2.07009 2.13032 2.08355 2.06927 2.07256 2.10616 2.10445 2.08532 2.10215 2.09568 -1.14576 0.92408 3.06590 -3.12711 0.00523 1.60707 -2.52949 -0.49608 -1.52357 0.62306 2.65647 -0.00470 3.14050 3.12681 -0.01117 -0.00366 3.13737 0.00230 3.14026 -3.11903 0.01894 0.00096 -3.14008 3.12197 -0.01907 2.81917 0.62379 -1.44118 0.79091 -1.40447 2.81375 -1.32826 2.75955 0.69458 -0.68589 -2.82280 1.38544 1.32882 -0.80809 -2.88304 -2.83674 1.30953 -0.76541 2.96416 -1.24880 0.87521 1.02438 3.09461 -1.06457 -1.13954 0.93069 3.05469 -1.16071 0.96890 3.04233 0.86848 2.99809 -1.21166 2.99999 -1.15358 0.91985 -2.48944 0.67720 -0.33609 2.83055 1.71009 -1.40646 -1.13309 3.04073 0.92827 3.04509 0.93573 -1.17673 1.06459 -1.04478 3.12595 0.48669 -1.57927 2.62046 2.61058 0.54463 -1.53883 -1.57894 2.63829 0.55483 -0.08439 1.99634 -2.22977 3.03587 -1.16658 0.89050 0.02631 3.09948 -3.08792 -0.01475 -0.39712 2.73928 2.81191 -0.33487 3.11823 -0.00129 -0.01812 -3.13764 -3.10708 0.02330 0.02983 -3.12297 -0.00841 3.12677 3.13331 -0.01470 0.01966 -3.12995 -3.12206 0.01151 -0.00586 -3.13946 3.11395 -0.01965 -0.01700 3.13100 3.13572 0.00053 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000005 0.001369 0.000223 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.217476e-08 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 1 1 2 2 2 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 15 16 16 17 17 17 18 18 19 19 20 21 6 35 3 10 14 15 14 15 43 6 7 11 12 8 10 9 23 24 9 13 25 26 27 28 29 30 31 32 33 34 16 42 36 37 18 19 20 21 22 21 38 20 39 40 41 1.4237 0.9656 1.3671 1.4668 1.3233 1.304 1.3371 1.3668 1.0153 1.583 1.5397 1.5423 1.531 1.5374 1.5472 1.5358 1.092 1.0945 1.5265 1.3469 1.0946 1.0929 1.0876 1.0873 1.093 1.0932 1.0942 1.0929 1.0943 1.094 1.4748 1.09 1.0767 1.0771 1.4046 1.4099 1.3912 1.3899 1.7657 1.3918 1.0782 1.3899 1.0849 1.083 1.0832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 3 3 10 2 14 14 15 6 6 6 7 7 11 1 1 1 5 5 8 5 5 5 9 9 23 6 6 9 7 7 7 8 8 25 2 2 2 6 6 27 5 5 5 29 29 30 5 5 5 32 32 33 8 8 16 2 2 4 3 3 4 13 13 18 20 20 21 16 16 21 16 16 20 17 17 19 17 17 18 1 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 35 10 14 14 15 15 43 43 7 11 12 11 12 12 5 8 10 8 10 10 9 23 24 23 24 24 9 13 13 8 25 26 25 26 26 6 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 16 42 42 4 36 36 4 37 37 18 19 19 21 22 22 21 38 38 20 39 39 19 40 40 18 41 41 108.9274 120.8958 111.1202 127.9815 104.7841 107.2313 125.7794 126.9777 102.1802 108.8387 114.2574 109.9031 112.9804 108.4947 112.3077 116.0024 104.7656 103.3882 109.4375 110.9743 104.6228 111.7292 110.0032 112.8691 110.486 107.1601 108.1777 132.2232 119.5845 105.8966 110.6258 112.6488 109.3468 111.603 106.7387 113.8772 107.0672 105.5695 110.924 109.7856 109.4039 109.3278 111.2535 112.7565 107.531 107.6347 108.1412 112.6497 111.1951 109.5093 108.4794 107.1907 107.6154 136.1331 112.9111 110.864 106.4227 126.5857 126.9912 110.4408 125.5379 124.0212 126.6216 116.1144 117.2633 121.0288 119.4947 119.4765 121.3925 119.9883 118.6076 122.0578 119.3791 118.5601 118.7514 120.6736 120.574 119.482 120.4436 120.0728 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 35 35 35 10 14 3 3 3 14 14 14 3 3 10 10 2 2 15 15 43 43 14 14 43 43 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 6 6 6 7 7 7 12 12 12 6 6 6 7 7 7 11 11 11 1 1 5 5 10 10 1 1 1 5 5 5 8 8 8 5 5 5 23 23 23 24 24 24 6 6 6 13 13 13 6 6 9 9 8 8 42 42 13 13 19 19 13 13 18 18 21 21 22 22 20 20 22 22 16 16 38 38 16 16 39 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 6 6 6 3 3 10 10 10 10 10 10 14 14 14 14 15 15 14 14 14 14 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 20 20 20 5 8 10 15 15 6 27 28 6 27 28 4 36 4 36 4 37 2 36 2 36 3 37 3 37 1 8 10 1 8 10 1 8 10 9 23 24 9 23 24 9 23 24 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 9 13 9 13 9 13 2 27 28 2 27 28 2 27 28 8 25 26 8 25 26 8 25 26 7 25 26 7 25 26 16 42 16 42 18 19 18 19 21 38 21 38 20 39 20 39 19 40 19 40 18 41 18 41 17 41 17 41 17 40 17 -65.6339 52.9599 175.6727 -179.159 0.3078 92.058 -144.955 -28.4477 -87.311 35.676 152.1833 -0.2753 179.9316 179.1443 -0.6489 -0.2169 179.7552 0.1329 179.9249 -178.7011 1.0909 0.0587 -179.9139 178.8746 -1.098 161.5349 35.7484 -82.5576 45.3272 -80.4593 161.2347 -76.0973 158.1162 39.8102 -39.3081 -161.7428 79.3703 76.1261 -46.3086 -165.1955 -162.5424 75.0229 -43.864 169.8315 -71.5532 50.1443 58.6933 177.3087 -60.9939 -65.289 53.3264 175.0239 -66.5005 55.5171 174.3165 49.7607 171.7784 -69.4223 171.8855 -66.0969 52.7025 -142.6422 38.7904 -19.2595 162.1731 97.9723 -80.5951 -64.9143 174.2304 53.1971 174.4699 53.6146 -67.4188 61.0012 -59.8541 179.1126 27.8929 -90.4823 150.1443 149.5813 31.2061 -88.1674 -90.4577 151.1671 31.7936 -4.838 114.3834 -127.7546 173.9421 -66.8365 51.0255 1.5209 177.596 -176.9138 -0.8388 -22.7676 156.9378 161.1013 -19.1933 178.6617 -0.0758 -1.0407 -179.7781 -178.0228 1.3371 1.7111 -178.9289 -0.483 179.1463 179.5248 -0.8459 1.1273 -179.3318 -178.8805 0.6604 -0.335 -179.8776 178.4195 -1.1231 -0.9745 179.3958 179.6605 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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-D3 -0.0590014428 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 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 0 297.6543999999999 AuxInfo=1/0/N:11,12,18,19,21,20,9,7,13,10,15,14,16,8,17,5,6,22,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,20.2/rA:43nONN2NCCCC3CCCCC3C3C3C3C3C3C3C3C3ClHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s1s5;s5;s6;s7s8;s2s6;s5;s5;s8;s2s4;s3s4;s13;;s16;s16;s17s19;s17s18;s17;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s1;s14;s15;s18;s19;s20;s21;s13;s4;/rC:-1.6009,.3283,1.6233;-.52,-1.7768,.0903;.1897,-2.0238,1.2042;1.458,-2.1303,-.5586;-3.7686,.2601,.439;-2.2197,.0219,.406;-4.1252,.3312,-1.0461;-1.7663,.8353,-.8068;-2.9779,1.1155,-1.6752;-1.9374,-1.4714,.1648;-4.0489,1.6139,1.1015;-4.5551,-.8116,1.1828;-.5581,1.2586,-1.2035;.2362,-1.8376,-.982;1.3971,-2.235,.7916;.8184,1.1246,-.7007;3.5178,.8413,-.014;1.22,1.0613,.6347;1.8236,1.0786,-1.6766;3.159,.9256,-1.3505;2.5565,.9232,.9788;5.1827,.6437,.4169;-5.0969,.7989,-1.2107;-4.1854,-.6736,-1.473;-3.1954,2.1868,-1.6715;-2.8025,.841,-2.7165;-2.3936,-1.8149,-.761;-2.3285,-2.0759,.9812;-5.0975,1.8799,.9603;-3.8746,1.5864,2.1788;-3.4545,2.4329,.6884;-4.5391,-1.7783,.677;-4.186,-.9542,2.2009;-5.6029,-.515,1.2602;-1.6998,1.2714,1.7983;-.0784,-1.6931,-2.0024;2.2426,-2.467,1.4169;.496,1.1248,1.4297;1.5518,1.151,-2.723;3.9072,.8785,-2.1306;2.8387,.8798,2.0224;-.5758,1.7706,-2.1639;2.2792,-2.2369,-1.1433; 0.000000 2.819564 0.000000 2.985737 1.343741 0.000000 4.490284 2.111556 2.174243 0.000000 2.471044 3.850128 4.633573 5.833227 0.000000 1.399514 2.494730 3.259961 4.368959 1.567474 0.000000 3.673917 4.328056 5.406340 6.121185 1.528962 2.415613 0.000000 2.487883 3.029941 4.005532 4.387742 2.427366 1.529013 2.424029 0.000000 3.660057 4.186057 5.308484 5.608834 2.413930 2.470273 1.525561 1.516814 0.000000 2.340777 1.451782 2.431073 3.533568 2.535030 1.538717 3.082536 2.508722 3.340668 0.000000 2.813834 4.997215 5.586557 6.863022 1.533084 2.522749 2.502632 3.075377 3.017553 3.854187 0.000000 3.196976 4.290347 4.897298 6.397589 1.523229 2.598535 2.541388 3.801058 3.790730 2.885170 2.479094 0.000000 3.153421 3.299837 4.138938 3.995676 3.741976 2.623140 3.689048 1.340274 2.469452 3.350728 4.198211 5.094741 0.000000 3.853990 1.313457 2.194564 1.325846 4.738898 3.378612 4.871243 3.344310 4.419384 2.484618 5.883445 5.356769 3.204081 0.000000 4.031196 2.092194 1.293317 1.355580 5.747541 4.280584 6.360684 4.689148 6.037480 3.477760 6.676012 6.132561 4.473079 2.156656 0.000000 3.447949 3.291630 3.733137 3.320167 4.804889 3.416227 5.018752 2.602971 3.919349 3.883572 5.213250 6.014231 1.471578 3.031865 3.721333 0.000000 5.398650 4.813445 4.557300 3.656463 7.323579 5.810898 7.729226 5.343217 6.710328 5.927829 7.687410 8.326848 4.266401 4.345378 3.822244 2.799756 0.000000 3.077682 3.373225 3.302056 3.415686 5.056314 3.600550 5.650594 3.323657 4.791741 4.074792 5.318312 6.095887 2.565109 3.461905 3.304724 1.395969 2.397753 0.000000 4.814538 4.094841 4.538027 3.417724 6.034780 4.669253 6.028635 3.701764 4.801601 4.902852 6.518468 7.241339 2.434889 3.392136 4.153742 1.401732 2.385549 2.388902 0.000000 5.644213 4.786856 4.903278 3.585968 7.185888 5.729931 7.314760 4.956027 6.148388 5.832197 7.644584 8.303191 3.734888 4.039058 4.204974 2.437250 1.386343 2.778340 1.383145 0.000000 4.248955 4.188624 3.786495 3.590869 6.382647 4.894126 7.006844 4.677855 6.140848 5.156693 6.642553 7.323005 3.817834 4.104928 3.369479 2.425357 1.384363 1.386982 2.759052 2.405914 0.000000 6.897268 6.203745 5.715342 4.745527 8.959537 7.428447 9.427348 7.058482 8.437669 7.431837 9.307639 9.875691 5.996726 5.708036 4.770486 4.530720 1.731064 3.990588 3.981891 2.701558 2.700121 0.000000 4.524935 5.410606 6.461291 7.209223 2.185472 3.390568 1.090926 3.355263 2.192379 4.126610 2.666195 2.935291 4.562058 5.953582 7.442197 5.946198 8.697562 6.586189 6.941841 8.258102 7.961433 10.408836 0.000000 4.155796 4.134721 5.304007 5.899708 2.168231 2.806861 1.093391 2.927956 2.167944 2.893538 3.446627 2.684938 4.118683 4.598513 6.223430 5.372905 7.985199 6.055649 6.262605 7.517536 7.349481 9.647216 1.751563 0.000000 4.105071 5.096147 6.120238 6.444342 2.914589 3.155055 2.167666 2.148618 1.093138 4.282075 2.957323 4.357255 2.834716 5.333469 6.834415 4.263912 7.044446 5.106920 5.139855 6.486272 6.457900 8.771222 2.398825 3.033360 0.000000 4.532176 4.465473 5.703740 5.624710 3.350826 3.280324 2.190818 2.172776 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AuxInfo=1/0/N:11,12,18,19,21,20,9,7,13,10,15,14,16,8,17,5,6,22,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,20.2/rA:43nONN2NCCCC3CCCCC3C3C3C3C3C3C3C3C3ClHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s1s5;s5;s6;s7s8;s2s6;s5;s5;s8;s2s4;s3s4;s13;;s16;s16;s17s19;s17s18;s17;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s1;s14;s15;s18;s19;s20;s21;s13;s4;/rC:1.5093,.1419,1.6449;.5099,1.7844,-.5232;-.2281,2.4576,.4101;-1.4378,1.9948,-1.3607;3.6694,-.2625,.4556;2.1205,.0511,.3623;3.9827,-.7764,-.9615;1.588,-1.0567,-.5611;2.7667,-1.6346,-1.3404;1.9152,1.4472,-.2721;3.888,-1.3912,1.4838;4.5307,.9368,.8605;.3472,-1.5308,-.7837;-.2153,1.5065,-1.5947;-1.4132,2.5715,-.1218;-1.0121,-1.2191,-.3039;-3.6878,-.6842,.3568;-1.349,-.5701,.8954;-2.0727,-1.6122,-1.1456;-3.4003,-1.3439,-.8337;-2.6741,-.3057,1.2291;-5.3667,-.3222,.7665;4.9213,-1.3339,-.9911;4.0862,.067,-1.6513;2.9222,-2.6764,-1.043;2.574,-1.6397,-2.4162;2.4363,1.5219,-1.2238;2.2836,2.216,.4028;4.9225,-1.7388,1.4249;3.7172,-1.0367,2.5037;3.2379,-2.254,1.3097;4.5378,1.7247,.1032;4.1888,1.368,1.8064;5.5662,.6126,.9995;1.5431,-.7244,2.0701;.1166,.9864,-2.4771;-2.2623,3.0491,.3377;-.5724,-.2473,1.5701;-1.8523,-2.1317,-2.0721;-4.1956,-1.6484,-1.5027;-2.9095,.198,2.1588;.3205,-2.3077,-1.5479;-2.2342,1.9264,-1.9867; 0.5611713 0.1618121 0.1495600 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= 637 636 637 637 637 MxSgAt= 43 MxSgA2= 43. 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 NBasis= 618 RedAO= T EigKep= 1.14D-06 NBF= 618 NBsUse= 614 1.00D-06 EigRej= 8.75D-07 NBFU= 614 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= 637 637 637 637 637 MxSgAt= 43 MxSgA2= 43. 1 4.98059582e-01 1.60685218e+00 -3.02662182e+00 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 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006777904 0.002344554 0.011961438 -0.010440738 0.001627973 -0.004170745 -0.002696696 -0.001874580 0.018295639 0.010951865 -0.002121243 -0.006237950 -0.004160384 -0.000550612 0.001906268 -0.003839623 -0.002740141 -0.008466881 -0.004738135 -0.001302096 -0.003977468 0.001231999 0.002548722 -0.001233802 -0.000862785 0.001637283 -0.004683136 -0.006522058 -0.005106412 0.000036488 -0.002146384 0.005637172 0.002883133 -0.002808618 -0.003211353 0.002187913 0.001913251 0.001788449 -0.000842911 -0.004096101 -0.000120585 -0.015947038 0.013694950 -0.004002521 0.007377793 -0.003598768 0.001365966 -0.001447115 -0.007017505 0.000917754 -0.001744897 -0.002531809 0.001078212 0.004928173 0.000377396 0.000465020 -0.005253273 0.002563259 -0.000216562 -0.004698503 -0.000130461 0.000079816 0.005288905 0.014427976 -0.001842412 0.003792686 -0.000918340 0.000488139 0.000302025 0.000559351 -0.000856223 0.000055054 0.000032030 0.001145518 0.000588119 0.000502240 -0.000381816 -0.001212630 0.000196406 0.001089405 0.000290277 0.000745100 0.001527547 0.000884198 -0.001656171 -0.000155421 -0.000631286 0.001135113 -0.001080601 0.001183540 0.001253148 0.000030996 -0.000837790 0.000377230 -0.000964655 -0.001006453 0.001336942 0.000369789 0.001222229 -0.001561402 0.000944953 -0.000246244 0.000402337 0.000785308 0.000529186 0.000009422 0.000528627 0.000892215 0.000135986 0.000154906 0.000017972 -0.001548989 -0.000665331 -0.000038397 -0.000345965 0.000152433 -0.001003819 0.001129560 -0.000001535 -0.000122856 0.000779927 -0.000100212 0.000749602 0.000050658 0.000322943 -0.000953332 0.001036884 0.000262825 -0.000616330 0.018295639 0.004080632 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1360.28745617382 -1360.28745741919 -0.000001245376 -1360.28745741259 0.000000006605 -1360.28745743822 -0.000000025628 -1360.28745743865 -0.000000000428 -1360.28745743896 -0.000000000313 -1360.28745743882 0.000000000142 -1360.28745743903 -0.000000000214 -1360.28745744 8 1.355148335489e+03 -7.234254788378e+03 2.483395971883e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414746111 LenY= 1414335871 Requested convergence on RMS density matrix=1.00D-08 within 128 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. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT167602.700S 2024-10-28T21:39:40.000 Mulliken charges: 1 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 O N N N C C C C C C C C C C C C C C C C C Cl H H H H H H H H H H H H H H H H H H H H H -0.165462 0.318555 -0.145212 -0.051743 0.417330 -0.020118 -0.563139 0.002143 -0.466615 -0.614988 -0.605007 -0.583482 0.285588 0.013245 -0.035889 0.758143 0.704510 -1.257608 -0.243351 -0.696961 -0.669158 0.402614 0.173105 0.166181 0.203164 0.186475 0.233194 0.252939 0.167738 0.169180 0.170003 0.159899 0.174695 0.163550 0.269332 0.248579 0.223954 0.172223 0.158185 0.179378 0.176090 0.164925 0.403814 1.00000 -101.56721 -19.14435 -14.46316 -14.43822 -14.39675 -10.31578 -10.29188 -10.26245 -10.25052 -10.24575 -10.20706 -10.20020 -10.19818 -10.19699 -10.19654 -10.19549 -10.19062 -10.18967 -10.17750 -10.17081 -10.16322 -10.16202 -9.48179 -7.24620 -7.23677 -7.23636 -1.15676 -1.05360 -0.99962 -0.91640 -0.90693 -0.86897 -0.85654 -0.80322 -0.79660 -0.77257 -0.76334 -0.72504 -0.71213 -0.69994 -0.69248 -0.66229 -0.64604 -0.63542 -0.62989 -0.60530 -0.58169 -0.56333 -0.54861 -0.54143 -0.53266 -0.52065 -0.50538 -0.49861 -0.48736 -0.47597 -0.46928 -0.46195 -0.45586 -0.44515 -0.44114 -0.43661 -0.42665 -0.41752 -0.41175 -0.40219 -0.39215 -0.38885 -0.38205 -0.37910 -0.37025 -0.36928 -0.36271 -0.36192 -0.35657 -0.34635 -0.33832 -0.33016 -0.32887 -0.32109 -0.29817 -0.28840 -0.27939 -0.23778 -0.06312 -0.06063 -0.04055 -0.03097 -0.01156 -0.00337 -0.00012 0.00307 0.00802 0.01165 0.01920 0.02061 0.02221 0.03067 0.03833 0.04093 0.04383 0.04485 0.04769 0.05274 0.05517 0.05845 0.06379 0.06907 0.07139 0.07265 0.07691 0.08155 0.08240 0.08972 0.09336 0.09822 0.10019 0.10461 0.10496 0.10823 0.10973 0.11439 0.11897 0.12228 0.12483 0.12765 0.12892 0.13401 0.13540 0.13834 0.14206 0.14739 0.15037 0.15067 0.15411 0.15620 0.16052 0.16203 0.16649 0.16807 0.17035 0.17444 0.17798 0.18143 0.18185 0.18453 0.18673 0.19181 0.19327 0.19750 0.20022 0.20359 0.20732 0.20817 0.20999 0.21070 0.21279 0.21564 0.21770 0.22191 0.22330 0.22443 0.22672 0.22938 0.23386 0.23825 0.24010 0.24248 0.24510 0.25008 0.25046 0.25262 0.25765 0.25941 0.26109 0.26545 0.26939 0.27309 0.27554 0.27745 0.28158 0.28224 0.28773 0.29003 0.29242 0.29534 0.29783 0.30105 0.30562 0.31196 0.31501 0.31853 0.31887 0.32403 0.33042 0.33262 0.33557 0.33707 0.34242 0.34574 0.34999 0.35480 0.35767 0.36027 0.37394 0.37986 0.38480 0.39116 0.39457 0.40122 0.40841 0.41053 0.42151 0.42788 0.43176 0.44708 0.45407 0.46604 0.47985 0.48217 0.48770 0.49222 0.50037 0.50342 0.51493 0.51915 0.52732 0.53473 0.54032 0.54613 0.55261 0.55410 0.55607 0.56456 0.57016 0.57495 0.58328 0.58415 0.59170 0.59475 0.60354 0.60821 0.61172 0.62238 0.62698 0.62767 0.63547 0.63768 0.64803 0.64959 0.65594 0.66538 0.66841 0.67044 0.67355 0.67762 0.68320 0.68560 0.68851 0.69444 0.69715 0.70003 0.70414 0.71411 0.71945 0.72457 0.72813 0.73193 0.73511 0.73809 0.74598 0.74668 0.75587 0.75774 0.76365 0.77799 0.78086 0.78648 0.79275 0.79657 0.79995 0.80525 0.81337 0.82374 0.83542 0.84082 0.84679 0.84784 0.85730 0.85850 0.86655 0.87243 0.87337 0.88025 0.88078 0.89119 0.89800 0.91166 0.91661 0.92840 0.93635 0.93764 0.95342 0.95824 0.96997 0.97482 0.97937 0.98665 0.99837 1.00212 1.01404 1.02196 1.03190 1.04098 1.04757 1.06635 1.07378 1.07783 1.08299 1.10202 1.10481 1.11478 1.12196 1.12889 1.13836 1.14910 1.15098 1.15628 1.17658 1.18206 1.19138 1.21023 1.21769 1.22246 1.24348 1.25283 1.26416 1.27228 1.28329 1.28946 1.30481 1.31212 1.32891 1.34977 1.35481 1.35784 1.38206 1.39943 1.40757 1.41959 1.43557 1.45397 1.45896 1.46720 1.47842 1.49038 1.50449 1.50944 1.51739 1.52211 1.52787 1.53007 1.54206 1.54853 1.55536 1.55980 1.57915 1.58499 1.59232 1.59570 1.60062 1.60982 1.61615 1.62738 1.63006 1.63535 1.64329 1.64963 1.65529 1.66018 1.66317 1.67380 1.68104 1.68724 1.69700 1.70220 1.70655 1.71163 1.72621 1.73215 1.73702 1.74240 1.74781 1.76251 1.76488 1.77497 1.77936 1.78876 1.79539 1.80357 1.81546 1.82290 1.82367 1.82931 1.84788 1.85722 1.86209 1.86518 1.88283 1.89557 1.90738 1.91894 1.91998 1.93122 1.94015 1.94282 1.95856 1.96550 1.97363 1.97441 1.98785 1.99282 2.01040 2.02257 2.02639 2.04259 2.05734 2.06514 2.07520 2.08046 2.08768 2.10202 2.10963 2.13503 2.13684 2.14911 2.15757 2.17458 2.18765 2.20155 2.20568 2.22061 2.22756 2.24958 2.25483 2.26001 2.26658 2.27026 2.27880 2.29396 2.29880 2.30302 2.31629 2.34164 2.35868 2.37459 2.38081 2.40122 2.41218 2.42831 2.44517 2.46210 2.46576 2.47039 2.48551 2.49352 2.49972 2.50096 2.50518 2.53502 2.54397 2.54985 2.55196 2.55805 2.57464 2.58291 2.58673 2.59478 2.61611 2.62148 2.63516 2.63942 2.65014 2.66204 2.67563 2.68310 2.69214 2.70875 2.71010 2.72172 2.72977 2.73232 2.74310 2.74960 2.75996 2.76828 2.78464 2.79468 2.79861 2.80192 2.81775 2.82560 2.83405 2.83906 2.84922 2.85777 2.86423 2.87256 2.88024 2.89301 2.90516 2.92600 2.92819 2.93861 2.94314 2.95959 2.96707 2.96881 2.99922 3.00626 3.01406 3.03517 3.04628 3.06535 3.07389 3.10674 3.11123 3.12682 3.14447 3.14992 3.16354 3.18233 3.19237 3.20172 3.22759 3.25578 3.28091 3.30296 3.34073 3.34903 3.38213 3.40729 3.42899 3.44909 3.46763 3.50890 3.54602 3.55649 3.58695 3.65811 3.66839 3.68452 3.69190 3.69673 3.76823 3.79275 3.80155 3.80462 3.82438 3.83024 3.83865 3.85675 3.90074 3.90757 3.91724 3.93549 3.98973 4.00012 4.10304 4.11687 4.14702 4.16511 4.17576 4.21046 4.25199 4.29817 4.34734 4.39682 4.53095 4.56033 4.75327 4.82660 4.89058 5.00863 5.24170 5.44569 5.48845 5.68790 9.77355 23.59614 23.75301 23.77287 23.81636 23.86609 23.90481 23.91593 23.92102 23.94325 23.96333 23.98094 23.99067 24.00395 24.02471 24.09325 24.16430 24.24322 25.85495 26.13260 26.64928 35.47258 35.50462 35.62613 49.99267 215.76633 1-A. Mulliken charges: 1 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 O N N N C C C C C C C C C C C C C C C C C Cl H H H H H H H H H H H H H H H H H H H H H -0.178485 0.260964 -0.127623 -0.076113 0.442754 0.067195 -0.557516 0.067136 -0.465030 -0.595471 -0.602161 -0.596910 0.202336 -0.007029 -0.037799 0.403144 0.772293 -1.115302 -0.279206 -0.737789 -0.495477 0.406150 0.175412 0.166648 0.204068 0.189665 0.234566 0.253764 0.167770 0.169051 0.168556 0.161506 0.174147 0.164587 0.262508 0.249042 0.228870 0.194170 0.160534 0.181699 0.175200 0.162625 0.405552 1.00000 7.89309668e-01 1.86499048e+00 -3.19868642e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0062 4.7403 -8.1302 9.6227 -116.7636 -119.6413 -117.8185 -13.8350 7.9620 -9.1446 1.3109 -1.5668 0.2559 -13.8350 7.9620 -9.1446 92.9953 44.6573 -30.1287 -21.3753 31.9854 -33.0583 -18.0852 9.2560 -28.2536 -7.7339 -7400.4286 -1609.8048 -914.0820 -137.3524 131.2432 -108.2722 -21.9636 31.7188 -51.4844 -1394.8455 -1334.6586 -409.0027 1.5592 30.9619 -30.9041 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1360.2874574 4.431E-9 9.552E-6 1.7939347,2.245919,-4.0398537,-11.570182,-2.5982354,5.9435191 C01 [X(C17H21Cl1N3O1)] -0.7328644 -2.8385421 -2.3954922 -0.000002860 0.000002314 0.000012079 -0.000001917 -0.000010171 -0.000026915 0.000007883 0.000002383 0.000004717 -0.000015314 -0.000004314 -0.000001596 0.000003115 0.000002135 0.000004161 -0.000003348 0.000003626 -0.000021724 0.000006070 0.000019068 0.000014255 0.000003930 0.000011029 0.000008890 -0.000002759 -0.000007321 -0.000000940 -0.000000586 0.000006245 0.000011737 0.000011877 0.000004100 0.000007712 0.000006074 0.000014225 0.000008521 -0.000008167 -0.000010133 -0.000008101 -0.000004776 0.000000368 0.000012518 -0.000024655 -0.000010185 -0.000009053 0.000005976 0.000000984 0.000001419 -0.000034758 -0.000010414 -0.000021538 0.000000874 -0.000001979 -0.000014423 -0.000001488 -0.000007298 -0.000001735 0.000011896 -0.000009139 -0.000007895 0.000016241 -0.000007930 -0.000006513 0.000018656 -0.000016187 -0.000011588 -0.000001099 0.000008898 0.000007307 -0.000009929 0.000010453 0.000004522 -0.000000296 0.000004200 0.000006311 -0.000004703 0.000006670 0.000005572 0.000000026 -0.000004578 0.000010158 -0.000003060 0.000008331 0.000008330 0.000007515 0.000010799 0.000009036 0.000009668 0.000009942 0.000004189 0.000005865 0.000006679 0.000009792 -0.000002215 0.000009569 0.000009581 0.000003461 0.000010249 0.000006998 0.000002748 0.000012544 0.000011365 0.000011086 -0.000000211 -0.000000757 -0.000006573 0.000000569 -0.000000851 -0.000003185 -0.000007882 -0.000006104 0.000008846 -0.000002346 -0.000002803 -0.000002542 -0.000010158 -0.000005954 -0.000002276 -0.000017127 -0.000011244 0.000005585 -0.000009072 -0.000011134 -0.000000710 -0.000005223 -0.000001981 -0.000010175 -0.000013714 -0.000006325 297.6543999999999 AuxInfo=1/0/N:11,12,18,19,21,20,9,7,13,10,15,14,16,8,17,5,6,22,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,20.2/rA:43nONN2NCCCC3CCCCC3C3C3C3C3C3C3C3C3ClHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s1s5;s5;s6;s7s8;s2s6;s5;s5;s8;s2s4;s3s4;s13;;s16;s16;s17s19;s17s18;s17;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s1;s14;s15;s18;s19;s20;s21;s13;s4;/rC:-1.5982,.382,1.6455;-.5449,-1.8376,.1088;.2318,-2.1384,1.193;1.4026,-2.2319,-.66;-3.7854,.2881,.4409;-2.2248,.0238,.4183;-4.135,.2974,-1.0585;-1.7521,.7892,-.8284;-2.963,1.0326,-1.7254;-1.9617,-1.4937,.2695;-4.0458,1.6812,1.0494;-4.5872,-.7464,1.2352;-.5363,1.2138,-1.2228;.1569,-1.8965,-1.0115;1.4158,-2.3723,.6995;.8402,1.131,-.6999;3.5436,.9495,.0356;1.2176,.9239,.6372;1.8739,1.2695,-1.6487;3.2152,1.1715,-1.2979;2.5563,.8367,1.0074;5.241,.8091,.501;-5.0983,.7764,-1.2461;-4.2063,-.7287,-1.4327;-3.1633,2.1072,-1.7805;-2.7808,.6934,-2.7482;-2.4877,-1.8962,-.5931;-2.2883,-2.0136,1.1667;-5.0957,1.9486,.9049;-3.8496,1.6869,2.1248;-3.4375,2.4651,.588;-4.5653,-1.7382,.7768;-4.2172,-.8305,2.2616;-5.6351,-.4364,1.2853;-1.6676,1.3376,1.7654;-.2066,-1.7074,-2.0071;2.2901,-2.6389,1.2693;.4628,.8086,1.3984;1.6214,1.4482,-2.6885;3.9896,1.2722,-2.0482;2.8232,.6746,2.0446;-.5522,1.6985,-2.1991;2.1892,-2.34,-1.2928; Gaussian 16 GINC-DEPAZ12 APULGAR Optimization triticonazole_E CONF12 octanol EM64L-G16RevC.01 123 C1[X(C17H21ClN3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) 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 0 297.6543999999999 AuxInfo=1/0/N:11,12,18,19,21,20,9,7,13,10,15,14,16,8,17,5,6,22,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,20.2/rA:43nONN2NCCCC3CCCCC3C3C3C3C3C3C3C3C3ClHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s1s5;s5;s6;s7s8;s2s6;s5;s5;s8;s2s4;s3s4;s13;;s16;s16;s17s19;s17s18;s17;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s1;s14;s15;s18;s19;s20;s21;s13;s4;/rC:-1.5982,.382,1.6455;-.5449,-1.8376,.1088;.2318,-2.1384,1.193;1.4026,-2.2319,-.66;-3.7854,.2881,.4409;-2.2248,.0238,.4183;-4.135,.2974,-1.0585;-1.7521,.7892,-.8284;-2.963,1.0326,-1.7254;-1.9617,-1.4937,.2695;-4.0458,1.6812,1.0494;-4.5872,-.7464,1.2352;-.5363,1.2138,-1.2228;.1569,-1.8965,-1.0115;1.4158,-2.3723,.6995;.8402,1.131,-.6999;3.5436,.9495,.0356;1.2176,.9239,.6372;1.8739,1.2695,-1.6487;3.2152,1.1715,-1.2979;2.5563,.8367,1.0074;5.241,.8091,.501;-5.0983,.7764,-1.2461;-4.2063,-.7287,-1.4327;-3.1633,2.1072,-1.7805;-2.7808,.6934,-2.7482;-2.4877,-1.8962,-.5931;-2.2883,-2.0136,1.1667;-5.0957,1.9486,.9049;-3.8496,1.6869,2.1248;-3.4375,2.4651,.588;-4.5653,-1.7382,.7768;-4.2172,-.8305,2.2616;-5.6351,-.4364,1.2853;-1.6676,1.3376,1.7654;-.2066,-1.7074,-2.0071;2.2901,-2.6389,1.2693;.4628,.8086,1.3984;1.6214,1.4482,-2.6885;3.9896,1.2722,-2.0482;2.8232,.6746,2.0446;-.5522,1.6985,-2.1991;2.1892,-2.34,-1.2928; Optimization triticonazole_E CONF12 octanol 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 34.9688527 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 14.2400000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.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 1 1 2 2 2 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 15 16 16 17 17 17 18 18 19 19 20 21 6 35 3 10 14 15 14 15 43 6 7 11 12 8 10 9 23 24 9 13 25 26 27 28 29 30 31 32 33 34 16 42 36 37 18 19 20 21 22 21 38 20 39 40 41 1.4237 0.9656 1.3671 1.4668 1.3233 1.304 1.3371 1.3668 1.0153 1.583 1.5397 1.5423 1.531 1.5374 1.5472 1.5358 1.092 1.0945 1.5265 1.3469 1.0946 1.0929 1.0876 1.0873 1.093 1.0932 1.0942 1.0929 1.0943 1.094 1.4748 1.09 1.0767 1.0771 1.4046 1.4099 1.3912 1.3899 1.7657 1.3918 1.0782 1.3899 1.0849 1.083 1.0832 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 6 3 3 10 2 14 14 15 6 6 6 7 7 11 1 1 1 5 5 8 5 5 5 9 9 23 6 6 9 7 7 7 8 8 25 2 2 2 6 6 27 5 5 5 29 29 30 5 5 5 32 32 33 8 8 16 2 2 4 3 3 4 13 13 18 20 20 21 16 16 21 16 16 20 17 17 19 17 17 18 1 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 35 10 14 14 15 15 43 43 7 11 12 11 12 12 5 8 10 8 10 10 9 23 24 23 24 24 9 13 13 8 25 26 25 26 26 6 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 16 42 42 4 36 36 4 37 37 18 19 19 21 22 22 21 38 38 20 39 39 19 40 40 18 41 41 108.9274 120.8958 111.1202 127.9815 104.7841 107.2313 125.7794 126.9777 102.1802 108.8387 114.2574 109.9031 112.9804 108.4947 112.3077 116.0024 104.7656 103.3882 109.4375 110.9743 104.6228 111.7292 110.0032 112.8691 110.486 107.1601 108.1777 132.2232 119.5845 105.8966 110.6258 112.6488 109.3468 111.603 106.7387 113.8772 107.0672 105.5695 110.924 109.7856 109.4039 109.3278 111.2535 112.7565 107.531 107.6347 108.1412 112.6497 111.1951 109.5093 108.4794 107.1907 107.6154 136.1331 112.9111 110.864 106.4227 126.5857 126.9912 110.4408 125.5379 124.0212 126.6216 116.1144 117.2633 121.0288 119.4947 119.4765 121.3925 119.9883 118.6076 122.0578 119.3791 118.5601 118.7514 120.6736 120.574 119.482 120.4436 120.0728 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 35 35 35 10 14 3 3 3 14 14 14 3 3 10 10 2 2 15 15 43 43 14 14 43 43 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 6 6 6 7 7 7 12 12 12 6 6 6 7 7 7 11 11 11 1 1 5 5 10 10 1 1 1 5 5 5 8 8 8 5 5 5 23 23 23 24 24 24 6 6 6 13 13 13 6 6 9 9 8 8 42 42 13 13 19 19 13 13 18 18 21 21 22 22 20 20 22 22 16 16 38 38 16 16 39 39 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 6 6 6 3 3 10 10 10 10 10 10 14 14 14 14 15 15 14 14 14 14 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 20 20 20 20 5 8 10 15 15 6 27 28 6 27 28 4 36 4 36 4 37 2 36 2 36 3 37 3 37 1 8 10 1 8 10 1 8 10 9 23 24 9 23 24 9 23 24 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 9 13 9 13 9 13 2 27 28 2 27 28 2 27 28 8 25 26 8 25 26 8 25 26 7 25 26 7 25 26 16 42 16 42 18 19 18 19 21 38 21 38 20 39 20 39 19 40 19 40 18 41 18 41 17 41 17 41 17 40 17 40 -65.6339 52.9599 175.6727 -179.159 0.3078 92.058 -144.955 -28.4477 -87.311 35.676 152.1833 -0.2753 179.9316 179.1443 -0.6489 -0.2169 179.7552 0.1329 179.9249 -178.7011 1.0909 0.0587 -179.9139 178.8746 -1.098 161.5349 35.7484 -82.5576 45.3272 -80.4593 161.2347 -76.0973 158.1162 39.8102 -39.3081 -161.7428 79.3703 76.1261 -46.3086 -165.1955 -162.5424 75.0229 -43.864 169.8315 -71.5532 50.1443 58.6933 177.3087 -60.9939 -65.289 53.3264 175.0239 -66.5005 55.5171 174.3165 49.7607 171.7784 -69.4223 171.8855 -66.0969 52.7025 -142.6422 38.7904 -19.2595 162.1731 97.9723 -80.5951 -64.9143 174.2304 53.1971 174.4699 53.6146 -67.4188 61.0012 -59.8541 179.1126 27.8929 -90.4823 150.1443 149.5813 31.2061 -88.1674 -90.4577 151.1671 31.7936 -4.838 114.3834 -127.7546 173.9421 -66.8365 51.0255 1.5209 177.596 -176.9138 -0.8388 -22.7676 156.9378 161.1013 -19.1933 178.6617 -0.0758 -1.0407 -179.7781 -178.0228 1.3371 1.7111 -178.9289 -0.483 179.1463 179.5248 -0.8459 1.1273 -179.3318 -178.8805 0.6604 -0.335 -179.8776 178.4195 -1.1231 -0.9745 179.3958 179.6605 0.0308 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|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. 0.00177 0.00302 0.00339 0.00415 0.00546 0.00696 0.00822 0.00867 0.01274 0.01321 0.01544 0.01630 0.01758 0.01843 0.01879 0.02231 0.02250 0.02370 0.02558 0.02650 0.02684 0.02821 0.02908 0.02964 0.03437 0.04038 0.04089 0.04180 0.04413 0.04486 0.04496 0.04627 0.04685 0.04796 0.04922 0.05226 0.05617 0.06097 0.06132 0.06699 0.06865 0.07183 0.07499 0.08207 0.08441 0.08801 0.09472 0.10172 0.10698 0.10874 0.11246 0.11346 0.11681 0.11870 0.11987 0.12278 0.12697 0.13392 0.13680 0.14387 0.14684 0.15016 0.15237 0.15375 0.15738 0.16964 0.17283 0.17701 0.18120 0.18456 0.19623 0.20109 0.20554 0.21509 0.22495 0.22971 0.23353 0.25000 0.25256 0.26031 0.26711 0.27082 0.27650 0.27953 0.28963 0.30609 0.31817 0.32170 0.32518 0.32813 0.33056 0.33108 0.33296 0.33378 0.33508 0.33744 0.34070 0.34149 0.34170 0.34924 0.35372 0.35579 0.35636 0.35907 0.36003 0.36092 0.36558 0.37825 0.38001 0.40586 0.41651 0.43149 0.45534 0.45644 0.46046 0.46439 0.50159 0.51449 0.51954 0.53730 0.62651 0.64961 1.11742 Angle between quadratic step and forces= 71.91 degrees. 1 2 0.00020788 0.00000005 0.00000002 0.00000000 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 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 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 2.69038 1.82469 2.58348 2.77183 2.50070 2.46414 2.52668 2.58293 1.91856 2.99147 2.90959 2.91461 2.89316 2.90527 2.92384 2.90224 2.06361 2.06835 2.88474 2.54519 2.06843 2.06533 2.05522 2.05466 2.06548 2.06584 2.06777 2.06526 2.06787 2.06734 2.78697 2.05987 2.03465 2.03549 2.65438 2.66431 2.62890 2.62659 3.33662 2.63010 2.03746 2.62647 2.05010 2.04649 2.04694 1.90114 2.11003 1.93941 2.23370 1.82883 1.87154 2.19526 2.21618 1.78338 1.89959 1.99417 1.91817 1.97188 1.89359 1.96014 2.02462 1.82851 1.80447 1.91004 1.93687 1.82601 1.95004 1.91992 1.96994 1.92834 1.87030 1.88806 2.30773 2.08714 1.84825 1.93078 1.96609 1.90846 1.94784 1.86294 1.98753 1.86868 1.84254 1.93599 1.91612 1.90946 1.90813 1.94174 1.96797 1.87677 1.87858 1.88742 1.96611 1.94072 1.91130 1.89332 1.87083 1.87824 2.37597 1.97067 1.93494 1.85743 2.20934 2.21641 1.92756 2.19105 2.16458 2.20996 2.02658 2.04663 2.11235 2.08558 2.08526 2.11870 2.09419 2.07009 2.13031 2.08356 2.06926 2.07260 2.10615 2.10441 2.08535 2.10214 2.09567 -1.14553 0.92432 3.06607 -3.12691 0.00537 1.60671 -2.52994 -0.49651 -1.52387 0.62266 2.65610 -0.00480 3.14040 3.12666 -0.01133 -0.00379 3.13732 0.00232 3.14028 -3.11892 0.01904 0.00102 -3.14009 3.12195 -0.01916 2.81932 0.62393 -1.44090 0.79111 -1.40428 2.81408 -1.32815 2.75965 0.69482 -0.68606 -2.82295 1.38527 1.32865 -0.80824 -2.88321 -2.83690 1.30940 -0.76557 2.96412 -1.24884 0.87518 1.02439 3.09462 -1.06454 -1.13951 0.93072 3.05474 -1.16065 0.96896 3.04240 0.86849 2.99810 -1.21165 2.99997 -1.15361 0.91983 -2.48958 0.67702 -0.33614 2.83045 1.70994 -1.40665 -1.13297 3.04089 0.92846 3.04507 0.93575 -1.17668 1.06467 -1.04465 3.12610 0.48682 -1.57921 2.62051 2.61069 0.54465 -1.53881 -1.57879 2.63836 0.55490 -0.08444 1.99637 -2.22974 3.03586 -1.16652 0.89056 0.02655 3.09963 -3.08773 -0.01464 -0.39737 2.73908 2.81175 -0.33499 3.11823 -0.00132 -0.01816 -3.13772 -3.10708 0.02334 0.02986 -3.12290 -0.00843 3.12669 3.13330 -0.01476 0.01967 -3.12993 -3.12205 0.01153 -0.00585 -3.13946 3.11401 -0.01960 -0.01701 3.13105 3.13567 0.00054 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 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0.00022 0.00011 0.00018 0.00016 0.00023 -0.00024 -0.00032 -0.00031 -0.00010 -0.00018 -0.00017 -0.00020 -0.00028 -0.00026 0.00001 0.00009 0.00009 0.00004 0.00012 0.00012 -0.00001 0.00007 0.00007 -0.00007 -0.00016 -0.00017 -0.00013 -0.00022 -0.00023 -0.00036 -0.00017 -0.00028 -0.00009 0.00028 0.00026 0.00009 0.00008 0.00002 0.00000 0.00004 0.00002 -0.00003 -0.00005 -0.00004 -0.00007 0.00002 0.00008 0.00004 0.00010 -0.00002 -0.00002 -0.00004 -0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00005 0.00004 -0.00003 0.00006 -0.00001 0.00002 -0.00001 -0.00003 -0.00003 -0.00001 -0.00001 -0.00000 -0.00004 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00004 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00003 -0.00003 0.00010 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00007 0.00000 0.00007 -0.00001 -0.00000 0.00000 -0.00000 0.00002 -0.00002 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-0.00005 -0.00007 -0.00006 -0.00006 -0.00008 -0.00000 0.00000 -0.00000 0.00002 0.00003 0.00002 0.00005 0.00006 0.00005 0.00015 0.00022 0.00011 0.00018 0.00016 0.00023 -0.00024 -0.00032 -0.00031 -0.00010 -0.00018 -0.00017 -0.00020 -0.00028 -0.00026 0.00001 0.00009 0.00009 0.00004 0.00012 0.00012 -0.00001 0.00007 0.00007 -0.00007 -0.00016 -0.00017 -0.00013 -0.00022 -0.00023 -0.00036 -0.00017 -0.00028 -0.00009 0.00028 0.00026 0.00009 0.00008 0.00002 0.00000 0.00004 0.00002 -0.00003 -0.00005 -0.00004 -0.00007 0.00002 0.00008 0.00004 0.00010 -0.00002 -0.00002 -0.00004 -0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00005 0.00004 -0.00003 2.69044 1.82468 2.58351 2.77181 2.50067 2.46412 2.52667 2.58292 1.91856 2.99143 2.90957 2.91460 2.89314 2.90523 2.92381 2.90221 2.06362 2.06836 2.88474 2.54518 2.06844 2.06532 2.05522 2.05466 2.06548 2.06584 2.06776 2.06526 2.06787 2.06734 2.78698 2.05987 2.03465 2.03549 2.65437 2.66430 2.62887 2.62656 3.33672 2.63011 2.03745 2.62647 2.05010 2.04648 2.04693 1.90115 2.10996 1.93942 2.23377 1.82881 1.87154 2.19527 2.21618 1.78340 1.89958 1.99416 1.91820 1.97189 1.89356 1.96007 2.02466 1.82842 1.80450 1.91004 1.93696 1.82602 1.95006 1.91993 1.96993 1.92834 1.87026 1.88805 2.30775 2.08713 1.84825 1.93073 1.96615 1.90842 1.94788 1.86294 1.98759 1.86865 1.84251 1.93608 1.91602 1.90945 1.90813 1.94173 1.96801 1.87677 1.87858 1.88739 1.96612 1.94071 1.91130 1.89332 1.87082 1.87824 2.37597 1.97067 1.93495 1.85743 2.20936 2.21640 1.92757 2.19105 2.16457 2.20996 2.02658 2.04663 2.11241 2.08554 2.08524 2.11870 2.09422 2.07006 2.13032 2.08355 2.06926 2.07256 2.10617 2.10444 2.08532 2.10216 2.09567 -1.14589 0.92398 3.06580 -3.12709 0.00529 1.60704 -2.52948 -0.49607 -1.52364 0.62302 2.65643 -0.00474 3.14049 3.12682 -0.01114 -0.00371 3.13734 0.00229 3.14023 -3.11914 0.01879 0.00099 -3.14007 3.12212 -0.01895 2.81924 0.62383 -1.44113 0.79100 -1.40442 2.81381 -1.32820 2.75957 0.69461 -0.68599 -2.82289 1.38535 1.32872 -0.80819 -2.88313 -2.83685 1.30944 -0.76551 2.96410 -1.24886 0.87514 1.02435 3.09457 -1.06461 -1.13957 0.93066 3.05466 -1.16065 0.96896 3.04239 0.86851 2.99813 -1.21163 3.00002 -1.15355 0.91988 -2.48943 0.67724 -0.33604 2.83063 1.71010 -1.40642 -1.13321 3.04057 0.92816 3.04497 0.93557 -1.17685 1.06448 -1.04493 3.12584 0.48683 -1.57913 2.62060 2.61072 0.54477 -1.53869 -1.57880 2.63843 0.55497 -0.08451 1.99621 -2.22991 3.03573 -1.16674 0.89034 0.02619 3.09947 -3.08801 -0.01473 -0.39709 2.73934 2.81184 -0.33491 3.11826 -0.00132 -0.01812 -3.13770 -3.10711 0.02328 0.02982 -3.12297 -0.00841 3.12678 3.13334 -0.01466 0.01965 -3.12996 -3.12209 0.01148 -0.00585 -3.13946 3.11402 -0.01959 -0.01699 3.13100 3.13571 0.00051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000005 0.001193 0.000208 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.297773e-08 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 1 1 2 2 2 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 15 16 16 17 17 17 18 18 19 19 20 21 6 35 3 10 14 15 14 15 43 6 7 11 12 8 10 9 23 24 9 13 25 26 27 28 29 30 31 32 33 34 16 42 36 37 18 19 20 21 22 21 38 20 39 40 41 1.4237 0.9656 1.3671 1.4668 1.3233 1.304 1.3371 1.3668 1.0153 1.583 1.5397 1.5423 1.531 1.5374 1.5472 1.5358 1.092 1.0945 1.5265 1.3469 1.0946 1.0929 1.0876 1.0873 1.093 1.0932 1.0942 1.0929 1.0943 1.094 1.4748 1.09 1.0767 1.0771 1.4046 1.4099 1.3912 1.3899 1.7657 1.3918 1.0782 1.3899 1.0849 1.083 1.0832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 3 3 10 2 14 14 15 6 6 6 7 7 11 1 1 1 5 5 8 5 5 5 9 9 23 6 6 9 7 7 7 8 8 25 2 2 2 6 6 27 5 5 5 29 29 30 5 5 5 32 32 33 8 8 16 2 2 4 3 3 4 13 13 18 20 20 21 16 16 21 16 16 20 17 17 19 17 17 18 1 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 35 10 14 14 15 15 43 43 7 11 12 11 12 12 5 8 10 8 10 10 9 23 24 23 24 24 9 13 13 8 25 26 25 26 26 6 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 16 42 42 4 36 36 4 37 37 18 19 19 21 22 22 21 38 38 20 39 39 19 40 40 18 41 41 108.9274 120.8958 111.1202 127.9815 104.7841 107.2313 125.7794 126.9777 102.1802 108.8387 114.2574 109.9031 112.9804 108.4947 112.3077 116.0024 104.7656 103.3882 109.4375 110.9743 104.6228 111.7292 110.0032 112.8691 110.486 107.1601 108.1777 132.2232 119.5845 105.8966 110.6258 112.6488 109.3468 111.603 106.7387 113.8772 107.0672 105.5695 110.924 109.7856 109.4039 109.3278 111.2535 112.7565 107.531 107.6347 108.1412 112.6497 111.1951 109.5093 108.4794 107.1907 107.6154 136.1331 112.9111 110.864 106.4227 126.5857 126.9912 110.4408 125.5379 124.0212 126.6216 116.1144 117.2633 121.0288 119.4947 119.4765 121.3925 119.9883 118.6076 122.0578 119.3791 118.5601 118.7514 120.6736 120.574 119.482 120.4436 120.0728 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 35 35 35 10 14 3 3 3 14 14 14 3 3 10 10 2 2 15 15 43 43 14 14 43 43 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 6 6 6 7 7 7 12 12 12 6 6 6 7 7 7 11 11 11 1 1 5 5 10 10 1 1 1 5 5 5 8 8 8 5 5 5 23 23 23 24 24 24 6 6 6 13 13 13 6 6 9 9 8 8 42 42 13 13 19 19 13 13 18 18 21 21 22 22 20 20 22 22 16 16 38 38 16 16 39 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 6 6 6 3 3 10 10 10 10 10 10 14 14 14 14 15 15 14 14 14 14 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 20 20 20 5 8 10 15 15 6 27 28 6 27 28 4 36 4 36 4 37 2 36 2 36 3 37 3 37 1 8 10 1 8 10 1 8 10 9 23 24 9 23 24 9 23 24 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 9 13 9 13 9 13 2 27 28 2 27 28 2 27 28 8 25 26 8 25 26 8 25 26 7 25 26 7 25 26 16 42 16 42 18 19 18 19 21 38 21 38 20 39 20 39 19 40 19 40 18 41 18 41 17 41 17 41 17 40 17 -65.6339 52.9599 175.6727 -179.159 0.3078 92.058 -144.955 -28.4477 -87.311 35.676 152.1833 -0.2753 179.9316 179.1443 -0.6489 -0.2169 179.7552 0.1329 179.9249 -178.7011 1.0909 0.0587 -179.9139 178.8746 -1.098 161.5349 35.7484 -82.5576 45.3272 -80.4593 161.2347 -76.0973 158.1162 39.8102 -39.3081 -161.7428 79.3703 76.1261 -46.3086 -165.1955 -162.5424 75.0229 -43.864 169.8315 -71.5532 50.1443 58.6933 177.3087 -60.9939 -65.289 53.3264 175.0239 -66.5005 55.5171 174.3165 49.7607 171.7784 -69.4223 171.8855 -66.0969 52.7025 -142.6422 38.7904 -19.2595 162.1731 97.9723 -80.5951 -64.9143 174.2304 53.1971 174.4699 53.6146 -67.4188 61.0012 -59.8541 179.1126 27.8929 -90.4823 150.1443 149.5813 31.2061 -88.1674 -90.4577 151.1671 31.7936 -4.838 114.3834 -127.7546 173.9421 -66.8365 51.0255 1.5209 177.596 -176.9138 -0.8388 -22.7676 156.9378 161.1013 -19.1933 178.6617 -0.0758 -1.0407 -179.7781 -178.0228 1.3371 1.7111 -178.9289 -0.483 179.1463 179.5248 -0.8459 1.1273 -179.3318 -178.8805 0.6604 -0.335 -179.8776 178.4195 -1.1231 -0.9745 179.3958 179.6605 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 640 A 618 A 618 977 640 84 84 2035.4857009582 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0579011342 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.897844 0.000000 3.147316 1.367119 0.000000 4.599208 2.130579 2.193959 0.000000 2.498754 3.889735 4.753000 5.871795 0.000000 1.423690 2.526387 3.362954 4.405542 1.583016 0.000000 3.708715 4.337081 5.483718 6.100945 1.539688 2.430037 0.000000 2.511902 3.039039 4.073326 4.371162 2.448794 1.537400 2.444038 0.000000 3.694461 4.177303 5.364556 5.554317 2.433775 2.481578 1.535801 1.526541 0.000000 2.354492 1.466788 2.465727 3.567564 2.555386 1.547229 3.113647 2.541737 3.371021 0.000000 2.834463 5.052074 5.736496 6.922416 1.542346 2.541959 2.523159 3.095652 3.048373 3.877067 0.000000 3.221093 4.335845 5.016107 6.455705 1.530993 2.615583 2.560313 3.828069 3.816743 2.895547 2.494169 0.000000 3.169714 3.329400 4.202790 3.993626 3.765855 2.638310 3.717217 1.346858 2.484856 3.404282 4.206917 5.127765 0.000000 3.915577 1.323314 2.218991 1.337064 4.735402 3.377044 4.820408 3.300109 4.338585 2.508319 5.891562 5.373719 3.193676 0.000000 4.191106 2.116400 1.303969 1.366827 5.847866 4.367404 6.405466 4.729146 6.053725 3.516340 6.810504 6.242321 4.512924 2.176855 0.000000 3.465241 3.374247 3.826532 3.409855 4.838193 3.445372 5.057311 2.617859 3.940293 3.959698 5.218790 6.060167 1.474800 3.119313 3.816154 0.000000 5.417764 4.948685 4.673669 3.897330 7.369947 5.854725 7.783558 5.368078 6.741244 6.027617 7.691704 8.391940 4.277742 4.546004 4.000348 2.807547 0.000000 3.039555 3.318339 3.264704 3.417008 5.046997 3.564785 5.649586 3.314282 4.803189 4.010897 5.333504 6.069772 2.572846 3.434795 3.302753 1.404639 2.402730 0.000000 4.867715 4.312040 4.731325 3.668698 6.112019 4.756397 6.115559 3.748463 4.843316 5.101554 6.518552 7.357007 2.448124 3.657573 4.357357 1.409892 2.393144 2.403157 0.000000 5.696974 5.017157 5.104964 3.908360 7.267168 5.818569 7.405853 5.003997 6.194537 6.029885 7.647957 8.424444 3.752450 4.341403 4.448115 2.449429 1.391156 2.792166 1.389869 0.000000 4.227772 4.192486 3.780080 3.677979 6.390577 4.885373 7.023767 4.683450 6.161989 5.136882 6.656068 7.320348 3.831535 4.159764 3.419512 2.438599 1.389932 1.391790 2.776318 2.420879 0.000000 6.947458 6.374641 5.853161 5.032835 9.041645 7.507449 9.518635 7.118354 8.503735 7.565422 9.343779 9.977567 6.042590 5.954548 4.979267 4.573089 1.765664 4.027412 4.021312 2.733419 2.732159 0.000000 4.557170 5.422411 6.546331 7.187142 2.192736 3.404989 1.092017 3.372246 2.203346 4.157910 2.682515 2.955830 4.583004 5.900578 7.492227 5.974111 8.738162 6.592298 7.001181 8.323024 7.979700 10.485960 0.000000 4.184648 4.124552 5.345812 5.858000 2.172917 2.814068 1.094526 2.948270 2.175610 2.919026 3.463308 2.695060 4.157667 4.536371 6.233445 5.427933 8.064305 6.035995 6.403716 7.662027 7.357823 9.765028 1.759483 0.000000 4.142951 5.097828 6.196249 6.397726 2.937876 3.171244 2.177406 2.153020 1.094567 4.314247 2.994830 4.389243 2.830245 5.257882 6.869147 4.260119 7.044218 5.141711 5.108034 6.464762 6.488544 8.804716 2.408571 3.041600 0.000000 4.560776 4.423614 5.712073 5.515315 3.368112 3.284023 2.201342 2.180215 1.092927 3.815838 4.122887 4.604773 2.763234 4.284174 6.236747 4.183146 6.914713 5.244105 4.817340 6.187368 6.527666 8.655672 2.763017 2.405192 1.755462 0.000000 3.315580 2.066562 3.262556 3.905321 2.743131 2.186011 2.782520 2.794265 3.175816 1.087578 4.233673 3.012124 3.725186 2.677486 4.139441 4.500067 6.698525 4.816176 5.491755 6.513853 5.955901 8.261314 3.792698 2.240895 4.230159 3.381812 0.000000 2.538557 2.046889 2.523316 4.124069 2.840056 2.171403 3.701733 3.481895 4.254252 1.087278 4.093183 2.625852 4.381330 3.276848 3.750721 4.812572 6.638622 4.604412 6.002452 6.819672 5.623193 8.068603 4.636982 3.476592 5.141339 4.785132 1.775024 0.000000 3.903258 5.973209 6.720726 7.883750 2.165500 3.490550 2.739407 3.940600 3.507933 4.698394 1.093006 2.762384 5.084794 6.785835 7.817449 6.203106 8.740212 6.401456 7.453619 8.632868 7.733077 10.407162 2.449663 3.663809 3.312232 4.503288 4.881468 4.863019 0.000000 2.646004 5.235227 5.670828 7.120252 2.190048 2.884120 3.485110 3.731889 4.004784 4.137925 1.093198 2.693742 4.733773 6.223312 6.799512 5.502933 7.718034 5.335842 6.868149 7.867114 6.558002 9.276114 3.708308 4.314927 3.987456 5.086873 4.699049 4.129049 1.763402 0.000000 2.973363 5.206756 5.917891 6.859009 2.209471 2.731218 2.810030 2.766866 2.762043 4.236866 1.094215 3.471883 3.641684 5.873842 6.853309 4.662332 7.165082 4.903816 5.885824 7.034792 6.225285 8.835553 2.995619 3.856732 2.411062 3.834125 4.617180 4.659838 1.765392 1.771237 0.000000 3.748791 4.076694 4.831638 6.158220 2.197050 2.951429 2.774378 4.108316 4.062640 2.663786 3.469407 1.092887 5.380110 5.051923 6.015111 6.295409 8.574798 6.367672 7.509437 8.561881 7.576308 10.135498 3.270965 2.455582 4.826278 4.639270 2.493583 2.326434 3.727003 3.749783 4.356036 0.000000 2.951112 4.374375 4.758802 6.487144 2.180087 2.845594 3.507471 4.271831 4.576045 3.081578 2.794192 1.094271 5.465357 5.566257 6.045593 6.180293 8.267688 5.937490 7.536721 8.480506 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6.470365 5.880715 5.171954 5.922566 6.474920 5.063427 0.000000 4.938255 3.166409 2.119745 2.162381 6.794553 5.310223 7.437986 5.700131 7.074170 4.515468 7.671768 7.133026 5.389180 3.209980 1.077134 4.493632 3.996281 3.774090 4.895297 4.686752 3.495582 4.602947 8.519429 7.290638 7.846498 7.277331 5.181502 4.622122 8.702225 7.559145 7.702021 6.931840 6.826508 8.225630 5.632258 4.223374 0.000000 2.119158 3.111465 2.963175 3.790153 4.385779 2.966429 5.238137 3.140809 4.641634 3.528919 4.605516 5.286481 2.834327 3.635824 3.393392 2.156243 3.371724 1.078175 3.389440 3.870053 2.129914 4.861748 6.157970 5.672665 4.994081 5.265839 4.470806 3.948097 5.695619 4.460469 4.314317 5.670486 5.033363 6.224760 2.225578 4.286754 3.904013 0.000000 5.503339 4.828564 5.464530 4.207824 6.353968 5.145378 6.092453 3.908312 4.702952 5.499360 6.792922 7.665412 2.618954 4.018033 5.110505 2.159973 3.371081 3.390879 1.084868 2.133166 3.861088 4.866536 6.905568 6.346498 4.914481 4.466856 5.697444 6.491035 7.634296 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4.548343 6.453151 4.735552 4.453165 2.675790 2.505663 4.387169 5.303065 5.508183 5.437727 4.084149 6.063922 6.302855 6.521864 4.134170 3.428729 6.238749 3.842407 2.242085 4.564216 5.518223 0.000000 5.512455 3.113204 3.170400 1.015259 6.753389 5.291348 6.856106 5.053787 6.173050 4.515152 7.780178 7.406021 4.479162 2.099005 2.137374 3.770876 3.797425 3.914341 3.640733 3.658363 3.939207 4.738061 7.925984 6.596771 6.976003 6.001688 4.749664 5.118984 8.734491 8.022649 7.634531 7.089959 7.480305 8.455170 6.144281 2.578793 2.581512 4.487444 4.076904 4.106141 4.541870 4.964492 0.000000 C17H21ClN3O(1+) 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 0 297.6543999999999 AuxInfo=1/0/N:11,12,18,19,21,20,9,7,13,10,15,14,16,8,17,5,6,22,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,20.2/rA:43nONN2NCCCC3CCCCC3C3C3C3C3C3C3C3C3ClHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s1s5;s5;s6;s7s8;s2s6;s5;s5;s8;s2s4;s3s4;s13;;s16;s16;s17s19;s17s18;s17;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s1;s14;s15;s18;s19;s20;s21;s13;s4;/rC:1.5093,.1419,1.6449;.5099,1.7844,-.5232;-.2281,2.4576,.4101;-1.4378,1.9948,-1.3607;3.6694,-.2625,.4556;2.1205,.0511,.3623;3.9827,-.7764,-.9615;1.588,-1.0567,-.5611;2.7667,-1.6346,-1.3404;1.9152,1.4472,-.2721;3.888,-1.3912,1.4838;4.5307,.9368,.8605;.3472,-1.5308,-.7837;-.2153,1.5065,-1.5947;-1.4132,2.5715,-.1218;-1.0121,-1.2191,-.3039;-3.6878,-.6842,.3568;-1.349,-.5701,.8954;-2.0727,-1.6122,-1.1456;-3.4003,-1.3439,-.8337;-2.6741,-.3057,1.2291;-5.3667,-.3222,.7665;4.9213,-1.3339,-.9911;4.0862,.067,-1.6513;2.9222,-2.6764,-1.043;2.574,-1.6397,-2.4162;2.4363,1.5219,-1.2238;2.2836,2.216,.4028;4.9225,-1.7388,1.4249;3.7172,-1.0367,2.5037;3.2379,-2.254,1.3097;4.5378,1.7247,.1032;4.1888,1.368,1.8064;5.5662,.6126,.9995;1.5431,-.7244,2.0701;.1166,.9864,-2.4771;-2.2623,3.0491,.3377;-.5724,-.2473,1.5701;-1.8523,-2.1317,-2.0721;-4.1956,-1.6484,-1.5027;-2.9095,.198,2.1588;.3205,-2.3077,-1.5479;-2.2342,1.9264,-1.9867; 0.5611713 0.1618121 0.1495600 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 NBasis= 618 RedAO= T EigKep= 1.14D-06 NBF= 618 NBsUse= 614 1.00D-06 EigRej= 8.75D-07 NBFU= 614 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= 637 637 637 637 637 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1360.28745743901 -1360.28745744 1 1.355148334941e+03 -7.234254790858e+03 2.483395974912e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414746111 LenY= 1414335871 Requested convergence on RMS density matrix=1.00D-08 within 128 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. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 13291 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 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=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 129 IRICut= 322 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.45D-14 1.00D-09 XBig12= 3.72D+02 1.13D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.45D-14 1.00D-09 XBig12= 5.54D+01 6.17D-01. 129 vectors produced by pass 2 Test12= 4.45D-14 1.00D-09 XBig12= 4.96D-01 1.00D-01. 129 vectors produced by pass 3 Test12= 4.45D-14 1.00D-09 XBig12= 2.33D-03 3.72D-03. 129 vectors produced by pass 4 Test12= 4.45D-14 1.00D-09 XBig12= 5.88D-06 2.03D-04. 114 vectors produced by pass 5 Test12= 4.45D-14 1.00D-09 XBig12= 1.03D-08 9.30D-06. 36 vectors produced by pass 6 Test12= 4.45D-14 1.00D-09 XBig12= 1.43D-11 3.02D-07. 3 vectors produced by pass 7 Test12= 4.45D-14 1.00D-09 XBig12= 1.62D-14 7.54D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 798 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 319.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 435.249 -12.538 246.295 -4.965 33.509 276.000 459.354 -14.141 272.903 -3.455 44.273 327.174 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT111631.300S Fri Nov 1 02:31:12 2024 -101.56721 -19.14435 -14.46316 -14.43822 -14.39675 -10.31578 -10.29188 -10.26245 -10.25053 -10.24575 -10.20706 -10.20020 -10.19818 -10.19699 -10.19654 -10.19549 -10.19062 -10.18967 -10.17750 -10.17081 -10.16322 -10.16202 -9.48179 -7.24620 -7.23677 -7.23636 -1.15676 -1.05360 -0.99962 -0.91640 -0.90693 -0.86897 -0.85654 -0.80322 -0.79660 -0.77257 -0.76334 -0.72504 -0.71213 -0.69994 -0.69248 -0.66229 -0.64604 -0.63542 -0.62989 -0.60530 -0.58169 -0.56333 -0.54861 -0.54143 -0.53266 -0.52065 -0.50538 -0.49861 -0.48736 -0.47597 -0.46928 -0.46195 -0.45586 -0.44515 -0.44114 -0.43661 -0.42665 -0.41752 -0.41175 -0.40219 -0.39215 -0.38885 -0.38205 -0.37910 -0.37025 -0.36928 -0.36271 -0.36192 -0.35657 -0.34635 -0.33832 -0.33016 -0.32887 -0.32109 -0.29817 -0.28840 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4.82660 4.89058 5.00863 5.24170 5.44569 5.48845 5.68790 9.77355 23.59614 23.75301 23.77287 23.81636 23.86609 23.90481 23.91593 23.92102 23.94325 23.96333 23.98094 23.99067 24.00395 24.02471 24.09325 24.16430 24.24322 25.85495 26.13260 26.64928 35.47258 35.50462 35.62613 49.99267 215.76633 1-A. Mulliken charges: 1 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 O N N N C C C C C C C C C C C C C C C C C Cl H H H H H H H H H H H H H H H H H H H H H -0.178485 0.260964 -0.127623 -0.076113 0.442754 0.067195 -0.557516 0.067136 -0.465030 -0.595471 -0.602161 -0.596910 0.202336 -0.007029 -0.037798 0.403144 0.772292 -1.115302 -0.279206 -0.737789 -0.495477 0.406150 0.175412 0.166648 0.204068 0.189665 0.234566 0.253764 0.167770 0.169051 0.168556 0.161506 0.174147 0.164587 0.262508 0.249042 0.228870 0.194170 0.160534 0.181699 0.175200 0.162625 0.405552 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O N N N C C C C C C C C C C C C C C C C C Cl 0.084023 0.260964 -0.127623 0.329439 0.442754 0.067195 -0.215457 0.067136 -0.071298 -0.107141 -0.096783 -0.096669 0.364961 0.242013 0.191072 0.403144 0.772292 -0.921132 -0.118672 -0.556091 -0.320276 0.406150 1.00000 7.89309682e-01 1.86498999e+00 -3.19868680e+00 4.35249114e+02 -1.25381479e+01 2.46294861e+02 -4.96466150e+00 3.35090934e+01 2.75999800e+02 -16.0491 -2.0551 0.0004 0.0018 0.0021 12.0189 30.6214 38.3286 53.9785 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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.2712 37.0669 53.9117 88.1479 93.9253 112.4972 125.5924 157.2783 180.2725 198.2630 210.3577 216.7481 253.3236 263.1038 282.5085 299.6617 315.4741 335.3667 343.2152 363.2123 383.3396 404.6172 421.4447 423.8731 465.0662 472.3756 486.8943 509.7928 530.1369 566.7055 606.1033 622.3740 637.0283 645.3064 672.7376 687.0743 694.3544 716.1798 729.4399 752.0354 794.7996 832.5114 846.8005 852.2878 874.8244 884.3665 902.1655 910.6338 926.1148 941.6806 964.6874 974.6573 977.9609 987.3609 1000.1265 1002.8183 1009.4949 1021.7661 1025.7044 1026.5323 1065.1896 1083.5424 1099.1619 1116.9564 1132.8995 1139.2912 1143.6854 1158.8293 1188.8369 1214.8102 1222.2349 1223.9899 1245.9257 1250.1847 1252.3742 1271.7511 1308.9210 1326.4137 1333.4640 1333.9365 1347.6507 1352.7145 1396.5583 1405.5045 1408.6241 1418.9809 1423.1970 1442.8483 1450.2634 1468.2926 1475.4448 1482.4332 1488.0692 1508.3745 1510.5317 1516.6117 1523.8972 1578.3685 1585.5975 1597.5075 1624.2039 1681.9803 3022.0849 3025.5216 3032.3543 3036.7297 3068.3983 3084.4234 3085.3566 3087.6866 3093.6786 3096.4084 3099.5464 3115.0066 3172.4593 3176.2255 3192.8273 3198.9276 3245.4965 3289.3823 3299.4345 3583.6901 3799.8031 5.0015 5.0327 4.8882 4.5654 4.9371 4.5001 5.3697 5.2634 3.1734 3.7037 2.5960 4.9901 1.4300 2.4843 2.3016 4.3629 4.7267 3.2416 1.6030 4.2451 2.6819 2.5774 2.8659 2.7945 4.3676 2.7671 1.1479 2.9659 2.5673 3.5618 3.1978 2.7850 3.8080 6.0724 3.9313 1.3250 5.7496 4.6995 3.8207 5.4586 1.8080 1.4520 2.5372 1.6714 2.0761 1.3720 1.6218 2.0003 1.5222 1.8804 1.5745 3.3085 1.4294 2.0572 1.4219 2.4321 2.3934 1.9056 3.4794 2.7269 2.4002 2.8422 2.9971 1.9861 1.6847 1.3585 1.5015 2.0200 1.9875 1.2394 2.5878 2.5005 1.8219 1.7297 2.1523 1.9740 3.6807 1.6120 1.9139 1.3699 1.4915 1.5514 1.5221 1.3416 1.5291 1.3808 1.3554 1.8897 3.5654 1.0818 1.1242 1.0551 1.0512 1.0554 1.0601 2.1867 1.0875 3.5991 4.4625 6.2826 5.5750 8.2316 1.0360 1.0390 1.0614 1.0660 1.0972 1.1019 1.1031 1.1015 1.1009 1.1020 1.0861 1.0594 1.0897 1.1090 1.0923 1.0948 1.0914 1.1037 1.1072 1.0859 1.0662 0.0024 0.0041 0.0084 0.0209 0.0257 0.0336 0.0499 0.0767 0.0608 0.0858 0.0677 0.1381 0.0541 0.1013 0.1082 0.2308 0.2772 0.2148 0.1113 0.3300 0.2322 0.2486 0.2999 0.2958 0.5566 0.3638 0.1603 0.4541 0.4251 0.6740 0.6921 0.6356 0.9105 1.4899 1.0483 0.3685 1.6332 1.4202 1.1978 1.8189 0.6729 0.5929 1.0719 0.7153 0.9362 0.6322 0.7777 0.9773 0.7692 0.9825 0.8633 1.8518 0.8055 1.1816 0.8380 1.4410 1.4370 1.1721 2.1567 1.6930 1.6045 1.9660 2.1334 1.4599 1.2740 1.0389 1.1571 1.5983 1.6550 1.0777 2.2777 2.2071 1.6663 1.5929 1.9890 1.8811 3.7154 1.6710 2.0051 1.4362 1.5959 1.6726 1.7491 1.5615 1.7877 1.6380 1.6175 2.3179 4.4183 1.3741 1.4420 1.3661 1.3714 1.4148 1.4252 2.9634 1.4880 5.2828 6.6103 9.4466 8.6651 13.7206 5.5749 5.6033 5.7501 5.7918 6.0862 6.1767 6.1868 6.1871 6.2081 6.2253 6.1479 6.0568 6.4618 6.5920 6.5607 6.6007 6.7733 7.0363 7.1015 8.2166 9.0700 8.6578 3.3950 0.3457 1.8157 6.0891 2.6587 21.1077 8.4732 2.4157 0.5650 4.8241 0.7228 0.1148 3.6895 3.5538 1.5357 4.9333 47.7126 0.4191 3.2815 3.6530 6.3601 2.5639 4.1886 58.0752 8.4627 204.6815 10.3652 36.9402 3.6251 20.5860 113.7079 27.3693 19.3458 29.7489 61.1431 11.2925 17.1933 4.7494 35.5183 1.1143 30.3103 13.9482 36.0829 14.3027 1.1038 36.5616 16.6180 27.3731 2.9017 1.1922 3.7959 3.3877 4.5690 0.4587 16.7475 7.5304 11.7953 78.1875 14.3001 6.8145 86.3767 75.6894 16.2011 4.6935 42.0779 24.2028 7.2533 2.0270 0.7185 21.0652 4.2525 17.4136 4.1284 11.9707 17.4053 3.6598 4.8403 0.9717 4.8771 61.8090 5.5321 24.6196 10.6610 9.4269 15.1855 1.0547 6.5436 51.7807 14.2185 24.0555 4.6166 8.7524 3.7841 4.9221 124.6041 9.3810 31.7945 67.5541 6.0526 8.8452 9.4123 37.5013 25.7662 29.2297 44.5942 35.5024 18.9217 51.8811 48.6097 59.9913 58.4818 22.6055 6.2994 8.6798 0.1653 0.7934 2.5138 32.2804 39.0388 40.2730 326.2085 96.7079 0.02 0.03 -0.03 -0.06 -0.05 0.02 0.02 -0.03 0.08 -0.13 -0.04 0.19 0.02 0.04 -0.04 0.01 -0.01 -0.03 0.01 -0.04 -0.01 0.02 -0.06 0.03 0.03 -0.11 0.07 -0.04 -0.04 -0.09 0.07 0.11 0.03 -0.00 0.09 -0.13 0.03 -0.08 0.04 -0.16 -0.05 0.09 -0.02 -0.03 0.18 0.02 -0.05 0.01 0.03 0.04 -0.06 0.01 -0.09 0.03 0.04 0.02 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Gaussian 16 1-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C17H21ClN3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 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 0 297.6543999999999 AuxInfo=1/0/N:11,12,18,19,21,20,9,7,13,10,15,14,16,8,17,5,6,22,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,20.2/rA:43nONN2NCCCC3CCCCC3C3C3C3C3C3C3C3C3ClHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s1s5;s5;s6;s7s8;s2s6;s5;s5;s8;s2s4;s3s4;s13;;s16;s16;s17s19;s17s18;s17;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s1;s14;s15;s18;s19;s20;s21;s13;s4;/rC:-1.5982,.382,1.6455;-.5449,-1.8376,.1088;.2318,-2.1384,1.193;1.4026,-2.2319,-.66;-3.7854,.2881,.4409;-2.2248,.0238,.4183;-4.135,.2974,-1.0585;-1.7521,.7892,-.8284;-2.963,1.0326,-1.7254;-1.9617,-1.4937,.2695;-4.0458,1.6812,1.0494;-4.5872,-.7464,1.2352;-.5363,1.2138,-1.2228;.1569,-1.8965,-1.0115;1.4158,-2.3723,.6995;.8402,1.131,-.6999;3.5436,.9495,.0356;1.2176,.9239,.6372;1.8739,1.2695,-1.6487;3.2152,1.1715,-1.2979;2.5563,.8367,1.0074;5.241,.8091,.501;-5.0983,.7764,-1.2461;-4.2063,-.7287,-1.4327;-3.1633,2.1072,-1.7805;-2.7808,.6934,-2.7482;-2.4877,-1.8962,-.5931;-2.2883,-2.0136,1.1667;-5.0957,1.9486,.9049;-3.8496,1.6869,2.1248;-3.4375,2.4651,.588;-4.5653,-1.7382,.7768;-4.2172,-.8305,2.2616;-5.6351,-.4364,1.2853;-1.6676,1.3376,1.7654;-.2066,-1.7074,-2.0071;2.2901,-2.6389,1.2693;.4628,.8086,1.3984;1.6214,1.4482,-2.6885;3.9896,1.2722,-2.0482;2.8232,.6746,2.0446;-.5522,1.6985,-2.1991;2.1892,-2.34,-1.2928; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction triticonazole_E CONF12 octanol 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 34.9688527 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 14.2400000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 640 A 618 A 618 977 640 84 84 2035.4857009582 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0579011342 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.897844 0.000000 3.147316 1.367119 0.000000 4.599208 2.130579 2.193959 0.000000 2.498754 3.889735 4.753000 5.871795 0.000000 1.423690 2.526387 3.362954 4.405542 1.583016 0.000000 3.708715 4.337081 5.483718 6.100945 1.539688 2.430037 0.000000 2.511902 3.039039 4.073326 4.371162 2.448794 1.537400 2.444038 0.000000 3.694461 4.177303 5.364556 5.554317 2.433775 2.481578 1.535801 1.526541 0.000000 2.354492 1.466788 2.465727 3.567564 2.555386 1.547229 3.113647 2.541737 3.371021 0.000000 2.834463 5.052074 5.736496 6.922416 1.542346 2.541959 2.523159 3.095652 3.048373 3.877067 0.000000 3.221093 4.335845 5.016107 6.455705 1.530993 2.615583 2.560313 3.828069 3.816743 2.895547 2.494169 0.000000 3.169714 3.329400 4.202790 3.993626 3.765855 2.638310 3.717217 1.346858 2.484856 3.404282 4.206917 5.127765 0.000000 3.915577 1.323314 2.218991 1.337064 4.735402 3.377044 4.820408 3.300109 4.338585 2.508319 5.891562 5.373719 3.193676 0.000000 4.191106 2.116400 1.303969 1.366827 5.847866 4.367404 6.405466 4.729146 6.053725 3.516340 6.810504 6.242321 4.512924 2.176855 0.000000 3.465241 3.374247 3.826532 3.409855 4.838193 3.445372 5.057311 2.617859 3.940293 3.959698 5.218790 6.060167 1.474800 3.119313 3.816154 0.000000 5.417764 4.948685 4.673669 3.897330 7.369947 5.854725 7.783558 5.368078 6.741244 6.027617 7.691704 8.391940 4.277742 4.546004 4.000348 2.807547 0.000000 3.039555 3.318339 3.264704 3.417008 5.046997 3.564785 5.649586 3.314282 4.803189 4.010897 5.333504 6.069772 2.572846 3.434795 3.302753 1.404639 2.402730 0.000000 4.867715 4.312040 4.731325 3.668698 6.112019 4.756397 6.115559 3.748463 4.843316 5.101554 6.518552 7.357007 2.448124 3.657573 4.357357 1.409892 2.393144 2.403157 0.000000 5.696974 5.017157 5.104964 3.908360 7.267168 5.818569 7.405853 5.003997 6.194537 6.029885 7.647957 8.424444 3.752450 4.341403 4.448115 2.449429 1.391156 2.792166 1.389869 0.000000 4.227772 4.192486 3.780080 3.677979 6.390577 4.885373 7.023767 4.683450 6.161989 5.136882 6.656068 7.320348 3.831535 4.159764 3.419512 2.438599 1.389932 1.391790 2.776318 2.420879 0.000000 6.947458 6.374641 5.853161 5.032835 9.041645 7.507449 9.518635 7.118354 8.503735 7.565422 9.343779 9.977567 6.042590 5.954548 4.979267 4.573089 1.765664 4.027412 4.021312 2.733419 2.732159 0.000000 4.557170 5.422411 6.546331 7.187142 2.192736 3.404989 1.092017 3.372246 2.203346 4.157910 2.682515 2.955830 4.583004 5.900578 7.492227 5.974111 8.738162 6.592298 7.001181 8.323024 7.979700 10.485960 0.000000 4.184648 4.124552 5.345812 5.858000 2.172917 2.814068 1.094526 2.948270 2.175610 2.919026 3.463308 2.695060 4.157667 4.536371 6.233445 5.427933 8.064305 6.035995 6.403716 7.662027 7.357823 9.765028 1.759483 0.000000 4.142951 5.097828 6.196249 6.397726 2.937876 3.171244 2.177406 2.153020 1.094567 4.314247 2.994830 4.389243 2.830245 5.257882 6.869147 4.260119 7.044218 5.141711 5.108034 6.464762 6.488544 8.804716 2.408571 3.041600 0.000000 4.560776 4.423614 5.712073 5.515315 3.368112 3.284023 2.201342 2.180215 1.092927 3.815838 4.122887 4.604773 2.763234 4.284174 6.236747 4.183146 6.914713 5.244105 4.817340 6.187368 6.527666 8.655672 2.763017 2.405192 1.755462 0.000000 3.315580 2.066562 3.262556 3.905321 2.743131 2.186011 2.782520 2.794265 3.175816 1.087578 4.233673 3.012124 3.725186 2.677486 4.139441 4.500067 6.698525 4.816176 5.491755 6.513853 5.955901 8.261314 3.792698 2.240895 4.230159 3.381812 0.000000 2.538557 2.046889 2.523316 4.124069 2.840056 2.171403 3.701733 3.481895 4.254252 1.087278 4.093183 2.625852 4.381330 3.276848 3.750721 4.812572 6.638622 4.604412 6.002452 6.819672 5.623193 8.068603 4.636982 3.476592 5.141339 4.785132 1.775024 0.000000 3.903258 5.973209 6.720726 7.883750 2.165500 3.490550 2.739407 3.940600 3.507933 4.698394 1.093006 2.762384 5.084794 6.785835 7.817449 6.203106 8.740212 6.401456 7.453619 8.632868 7.733077 10.407162 2.449663 3.663809 3.312232 4.503288 4.881468 4.863019 0.000000 2.646004 5.235227 5.670828 7.120252 2.190048 2.884120 3.485110 3.731889 4.004784 4.137925 1.093198 2.693742 4.733773 6.223312 6.799512 5.502933 7.718034 5.335842 6.868149 7.867114 6.558002 9.276114 3.708308 4.314927 3.987456 5.086873 4.699049 4.129049 1.763402 0.000000 2.973363 5.206756 5.917891 6.859009 2.209471 2.731218 2.810030 2.766866 2.762043 4.236866 1.094215 3.471883 3.641684 5.873842 6.853309 4.662332 7.165082 4.903816 5.885824 7.034792 6.225285 8.835553 2.995619 3.856732 2.411062 3.834125 4.617180 4.659838 1.765392 1.771237 0.000000 3.748791 4.076694 4.831638 6.158220 2.197050 2.951429 2.774378 4.108316 4.062640 2.663786 3.469407 1.092887 5.380110 5.051923 6.015111 6.295409 8.574798 6.367672 7.509437 8.561881 7.576308 10.135498 3.270965 2.455582 4.826278 4.639270 2.493583 2.326434 3.727003 3.749783 4.356036 0.000000 2.951112 4.374375 4.758802 6.487144 2.180087 2.845594 3.507471 4.271831 4.576045 3.081578 2.794192 1.094271 5.465357 5.566257 6.045593 6.180293 8.267688 5.937490 7.536721 8.480506 7.087588 9.759454 3.957565 3.695782 5.106883 5.429961 3.503858 2.513815 3.214934 2.547744 3.777520 1.774810 0.000000 4.134760 5.409071 6.109451 7.519169 2.158576 3.548785 2.877924 4.587801 4.285117 3.955228 2.658189 1.093990 5.917110 6.399615 7.335316 6.951818 9.366523 7.016380 8.240353 9.358739 8.294451 10.975288 2.857809 3.084624 4.688256 5.068866 3.945395 3.701692 2.474689 2.898498 3.705972 1.760098 1.766014 0.000000 0.965585 3.753218 4.002177 5.296236 2.709351 1.962413 3.891604 2.652459 3.735863 3.215602 2.507279 3.625963 3.197619 4.636757 4.940347 3.522724 5.504526 3.125425 4.919619 5.766543 4.320568 7.043238 4.599309 4.576265 3.924688 4.693297 4.085676 3.460342 3.586853 2.238790 2.406277 4.339833 3.383374 4.372465 0.000000 4.432138 2.146823 3.258671 2.163191 4.773125 3.599002 4.511261 3.163952 3.896726 2.882528 5.963597 5.534055 3.042561 1.076689 3.224956 3.295620 5.029501 3.992996 3.649476 4.527622 4.815964 6.503878 5.538674 4.157534 4.831606 3.597123 2.690438 3.808026 6.763819 6.470365 5.880715 5.171954 5.922566 6.474920 5.063427 0.000000 4.938255 3.166409 2.119745 2.162381 6.794553 5.310223 7.437986 5.700131 7.074170 4.515468 7.671768 7.133026 5.389180 3.209980 1.077134 4.493632 3.996281 3.774090 4.895297 4.686752 3.495582 4.602947 8.519429 7.290638 7.846498 7.277331 5.181502 4.622122 8.702225 7.559145 7.702021 6.931840 6.826508 8.225630 5.632258 4.223374 0.000000 2.119158 3.111465 2.963175 3.790153 4.385779 2.966429 5.238137 3.140809 4.641634 3.528919 4.605516 5.286481 2.834327 3.635824 3.393392 2.156243 3.371724 1.078175 3.389440 3.870053 2.129914 4.861748 6.157970 5.672665 4.994081 5.265839 4.470806 3.948097 5.695619 4.460469 4.314317 5.670486 5.033363 6.224760 2.225578 4.286754 3.904013 0.000000 5.503339 4.828564 5.464530 4.207824 6.353968 5.145378 6.092453 3.908312 4.702952 5.499360 6.792922 7.665412 2.618954 4.018033 5.110505 2.159973 3.371081 3.390879 1.084868 2.133166 3.861088 4.866536 6.905568 6.346498 4.914481 4.466856 5.697444 6.491035 7.634296 7.290908 6.112489 7.774107 7.986651 8.485326 5.537822 3.709936 5.728565 4.295879 0.000000 6.757153 5.906370 6.021522 4.571434 8.222771 6.801495 8.242473 5.889600 6.964200 6.959804 8.621444 9.402957 4.600856 5.079845 5.239891 3.428741 2.155283 3.875116 2.153077 1.082957 3.403051 2.877398 9.136650 8.458950 7.206371 6.830988 7.356012 7.781032 9.577042 8.890353 7.970821 9.498843 9.505138 10.327929 6.822871 5.146568 5.402884 4.952997 2.459454 0.000000 4.448990 4.626282 3.918360 4.216744 6.811366 5.343251 7.628148 5.403724 6.915317 5.545049 7.013325 7.588644 4.717339 4.802045 3.615745 3.416598 2.151958 2.149717 3.859495 3.401932 1.083193 2.871712 8.578426 7.967092 7.247234 7.374048 6.463157 5.841637 8.101284 6.749599 6.672656 7.875170 7.202778 8.564681 4.548065 5.591983 3.444487 2.450904 4.944240 4.297572 0.000000 4.196207 4.222654 5.180963 4.651659 4.405915 3.528881 4.012530 2.036001 2.545570 4.274349 4.770528 5.835453 1.090039 3.851948 5.370877 2.123278 4.725506 3.431640 2.524450 3.909351 4.548343 6.453151 4.735552 4.453165 2.675790 2.505663 4.387169 5.303065 5.508183 5.437727 4.084149 6.063922 6.302855 6.521864 4.134170 3.428729 6.238749 3.842407 2.242085 4.564216 5.518223 0.000000 5.512455 3.113204 3.170400 1.015259 6.753389 5.291348 6.856106 5.053787 6.173050 4.515152 7.780178 7.406021 4.479162 2.099005 2.137374 3.770876 3.797425 3.914341 3.640733 3.658363 3.939207 4.738061 7.925984 6.596771 6.976003 6.001688 4.749664 5.118984 8.734491 8.022649 7.634531 7.089959 7.480305 8.455170 6.144281 2.578793 2.581512 4.487444 4.076904 4.106141 4.541870 4.964492 0.000000 C17H21ClN3O(1+) 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 0 297.6543999999999 AuxInfo=1/0/N:11,12,18,19,21,20,9,7,13,10,15,14,16,8,17,5,6,22,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,20.2/rA:43nONN2NCCCC3CCCCC3C3C3C3C3C3C3C3C3ClHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s1s5;s5;s6;s7s8;s2s6;s5;s5;s8;s2s4;s3s4;s13;;s16;s16;s17s19;s17s18;s17;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s1;s14;s15;s18;s19;s20;s21;s13;s4;/rC:1.5093,.1419,1.6449;.5099,1.7844,-.5232;-.2281,2.4576,.4101;-1.4378,1.9948,-1.3607;3.6694,-.2625,.4556;2.1205,.0511,.3623;3.9827,-.7764,-.9615;1.588,-1.0567,-.5611;2.7667,-1.6346,-1.3404;1.9152,1.4472,-.2721;3.888,-1.3912,1.4838;4.5307,.9368,.8605;.3472,-1.5308,-.7837;-.2153,1.5065,-1.5947;-1.4132,2.5715,-.1218;-1.0121,-1.2191,-.3039;-3.6878,-.6842,.3568;-1.349,-.5701,.8954;-2.0727,-1.6122,-1.1456;-3.4003,-1.3439,-.8337;-2.6741,-.3057,1.2291;-5.3667,-.3222,.7665;4.9213,-1.3339,-.9911;4.0862,.067,-1.6513;2.9222,-2.6764,-1.043;2.574,-1.6397,-2.4162;2.4363,1.5219,-1.2238;2.2836,2.216,.4028;4.9225,-1.7388,1.4249;3.7172,-1.0367,2.5037;3.2379,-2.254,1.3097;4.5378,1.7247,.1032;4.1888,1.368,1.8064;5.5662,.6126,.9995;1.5431,-.7244,2.0701;.1166,.9864,-2.4771;-2.2623,3.0491,.3377;-.5724,-.2473,1.5701;-1.8523,-2.1317,-2.0721;-4.1956,-1.6484,-1.5027;-2.9095,.198,2.1588;.3205,-2.3077,-1.5479;-2.2342,1.9264,-1.9867; 0.5611713 0.1618121 0.1495600 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 NBasis= 618 RedAO= T EigKep= 1.14D-06 NBF= 618 NBsUse= 614 1.00D-06 EigRej= 8.75D-07 NBFU= 614 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= 637 637 637 637 637 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1360.28745743899 -1360.28745744 1 1.355148335416e+03 -7.234254791027e+03 2.483395974606e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414746111 LenY= 1414335871 Requested convergence on RMS density matrix=1.00D-08 within 128 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. PT995.200S Fri Nov 1 02:34:04 2024 -101.56721 -19.14435 -14.46316 -14.43822 -14.39675 -10.31578 -10.29188 -10.26245 -10.25052 -10.24575 -10.20706 -10.20020 -10.19818 -10.19699 -10.19654 -10.19549 -10.19062 -10.18967 -10.17750 -10.17081 -10.16322 -10.16202 -9.48179 -7.24620 -7.23677 -7.23636 -1.15676 -1.05360 -0.99962 -0.91640 -0.90693 -0.86897 -0.85654 -0.80322 -0.79660 -0.77257 -0.76334 -0.72504 -0.71213 -0.69994 -0.69248 -0.66229 -0.64604 -0.63542 -0.62989 -0.60530 -0.58169 -0.56333 -0.54861 -0.54143 -0.53266 -0.52065 -0.50538 -0.49861 -0.48736 -0.47597 -0.46928 -0.46195 -0.45586 -0.44515 -0.44114 -0.43661 -0.42665 -0.41752 -0.41175 -0.40219 -0.39215 -0.38885 -0.38205 -0.37910 -0.37025 -0.36928 -0.36271 -0.36192 -0.35657 -0.34635 -0.33832 -0.33016 -0.32887 -0.32109 -0.29817 -0.28840 -0.27939 -0.23778 -0.06312 -0.06063 -0.04055 -0.03097 -0.01156 -0.00337 -0.00012 0.00307 0.00802 0.01165 0.01920 0.02061 0.02221 0.03067 0.03833 0.04093 0.04383 0.04485 0.04769 0.05274 0.05517 0.05845 0.06379 0.06907 0.07139 0.07265 0.07691 0.08155 0.08240 0.08972 0.09336 0.09822 0.10019 0.10461 0.10496 0.10823 0.10973 0.11439 0.11897 0.12228 0.12483 0.12765 0.12892 0.13401 0.13540 0.13834 0.14206 0.14739 0.15037 0.15067 0.15411 0.15620 0.16052 0.16203 0.16649 0.16807 0.17035 0.17444 0.17798 0.18143 0.18185 0.18453 0.18673 0.19181 0.19327 0.19750 0.20022 0.20359 0.20732 0.20817 0.20999 0.21070 0.21279 0.21564 0.21770 0.22191 0.22330 0.22443 0.22672 0.22938 0.23386 0.23825 0.24010 0.24248 0.24510 0.25008 0.25046 0.25262 0.25765 0.25941 0.26109 0.26545 0.26939 0.27309 0.27554 0.27745 0.28158 0.28224 0.28773 0.29003 0.29242 0.29534 0.29783 0.30105 0.30562 0.31196 0.31501 0.31853 0.31887 0.32403 0.33042 0.33262 0.33557 0.33707 0.34242 0.34574 0.34999 0.35480 0.35767 0.36027 0.37394 0.37986 0.38480 0.39116 0.39457 0.40122 0.40841 0.41053 0.42151 0.42788 0.43176 0.44708 0.45407 0.46604 0.47985 0.48217 0.48770 0.49222 0.50037 0.50342 0.51493 0.51915 0.52732 0.53473 0.54032 0.54613 0.55261 0.55410 0.55607 0.56456 0.57016 0.57495 0.58328 0.58415 0.59170 0.59475 0.60354 0.60821 0.61172 0.62238 0.62698 0.62767 0.63547 0.63768 0.64803 0.64959 0.65594 0.66538 0.66841 0.67044 0.67355 0.67762 0.68320 0.68560 0.68851 0.69444 0.69715 0.70003 0.70414 0.71411 0.71945 0.72457 0.72813 0.73193 0.73511 0.73809 0.74598 0.74668 0.75587 0.75774 0.76365 0.77799 0.78086 0.78648 0.79275 0.79657 0.79995 0.80525 0.81337 0.82374 0.83542 0.84082 0.84679 0.84784 0.85730 0.85850 0.86655 0.87243 0.87337 0.88025 0.88078 0.89119 0.89800 0.91166 0.91661 0.92840 0.93635 0.93764 0.95342 0.95824 0.96997 0.97482 0.97937 0.98665 0.99837 1.00212 1.01404 1.02196 1.03190 1.04098 1.04757 1.06635 1.07378 1.07783 1.08299 1.10202 1.10481 1.11478 1.12196 1.12889 1.13836 1.14910 1.15098 1.15628 1.17658 1.18206 1.19138 1.21023 1.21769 1.22246 1.24348 1.25283 1.26416 1.27228 1.28329 1.28946 1.30481 1.31212 1.32891 1.34977 1.35481 1.35784 1.38206 1.39943 1.40757 1.41959 1.43557 1.45397 1.45896 1.46720 1.47842 1.49038 1.50449 1.50944 1.51739 1.52211 1.52787 1.53007 1.54206 1.54853 1.55536 1.55980 1.57915 1.58499 1.59232 1.59570 1.60062 1.60982 1.61615 1.62738 1.63006 1.63535 1.64329 1.64963 1.65529 1.66018 1.66317 1.67380 1.68104 1.68724 1.69700 1.70220 1.70655 1.71163 1.72621 1.73215 1.73702 1.74240 1.74781 1.76251 1.76488 1.77497 1.77936 1.78876 1.79539 1.80357 1.81546 1.82290 1.82367 1.82931 1.84788 1.85722 1.86209 1.86518 1.88283 1.89557 1.90738 1.91894 1.91998 1.93122 1.94015 1.94282 1.95856 1.96550 1.97363 1.97441 1.98785 1.99282 2.01040 2.02257 2.02639 2.04259 2.05734 2.06514 2.07520 2.08046 2.08768 2.10202 2.10963 2.13503 2.13684 2.14911 2.15757 2.17458 2.18765 2.20155 2.20568 2.22061 2.22756 2.24958 2.25483 2.26001 2.26658 2.27026 2.27880 2.29396 2.29880 2.30302 2.31629 2.34164 2.35868 2.37459 2.38081 2.40122 2.41218 2.42831 2.44517 2.46210 2.46576 2.47039 2.48551 2.49352 2.49972 2.50096 2.50518 2.53502 2.54397 2.54985 2.55196 2.55805 2.57464 2.58291 2.58673 2.59478 2.61611 2.62148 2.63516 2.63942 2.65014 2.66204 2.67563 2.68310 2.69214 2.70875 2.71010 2.72172 2.72977 2.73232 2.74310 2.74960 2.75996 2.76828 2.78464 2.79468 2.79861 2.80192 2.81775 2.82560 2.83405 2.83906 2.84922 2.85777 2.86423 2.87256 2.88024 2.89301 2.90516 2.92600 2.92819 2.93861 2.94314 2.95959 2.96707 2.96881 2.99922 3.00626 3.01406 3.03517 3.04628 3.06535 3.07389 3.10674 3.11123 3.12682 3.14447 3.14992 3.16354 3.18233 3.19237 3.20172 3.22759 3.25578 3.28091 3.30296 3.34073 3.34903 3.38213 3.40729 3.42899 3.44909 3.46763 3.50890 3.54602 3.55649 3.58695 3.65811 3.66839 3.68452 3.69190 3.69673 3.76823 3.79275 3.80155 3.80462 3.82438 3.83024 3.83865 3.85675 3.90074 3.90757 3.91724 3.93549 3.98973 4.00012 4.10304 4.11687 4.14702 4.16511 4.17576 4.21046 4.25199 4.29817 4.34734 4.39682 4.53095 4.56033 4.75327 4.82660 4.89058 5.00863 5.24170 5.44569 5.48845 5.68790 9.77355 23.59614 23.75301 23.77287 23.81636 23.86609 23.90481 23.91593 23.92102 23.94325 23.96333 23.98094 23.99067 24.00395 24.02471 24.09325 24.16430 24.24322 25.85495 26.13260 26.64928 35.47258 35.50462 35.62613 49.99267 215.76633 1-A. Mulliken charges: 1 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 O N N N C C C C C C C C C C C C C C C C C Cl H H H H H H H H H H H H H H H H H H H H H -0.178485 0.260964 -0.127623 -0.076113 0.442754 0.067195 -0.557516 0.067136 -0.465030 -0.595471 -0.602161 -0.596910 0.202335 -0.007029 -0.037799 0.403143 0.772293 -1.115302 -0.279206 -0.737789 -0.495476 0.406150 0.175412 0.166648 0.204068 0.189665 0.234566 0.253764 0.167770 0.169051 0.168556 0.161506 0.174147 0.164587 0.262508 0.249042 0.228870 0.194170 0.160534 0.181699 0.175200 0.162625 0.405552 1.00000 2.0062 4.7403 -8.1302 9.6227 -116.7636 -119.6413 -117.8185 -13.8350 7.9620 -9.1446 1.3109 -1.5668 0.2559 -13.8350 7.9620 -9.1446 92.9953 44.6574 -30.1287 -21.3753 31.9854 -33.0583 -18.0852 9.2560 -28.2536 -7.7339 -7400.4289 -1609.8048 -914.0820 -137.3524 131.2432 -108.2722 -21.9636 31.7188 -51.4844 -1394.8455 -1334.6586 -409.0027 1.5592 30.9619 -30.9041 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ12 APULGAR 2024-11-01T00:00:00.000 0 Wavefunction triticonazole_E CONF12 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1360.2874574 RMSD=7.354e-09 Dipole=-0.7328643,-2.8385421,-2.3954915 Quadrupole=1.7939385,2.2459174,-4.0398559,-11.5701793,-2.5982345,5.943518 PG=C01 [X(C17H21Cl1N3O1)] 0 -1.5981842451 0.3819635202 1.6455284164 0 -0.5448816143 -1.8376456244 0.1088465187 0 0.2317556991 -2.1383827084 1.1930082894 0 1.4026156012 -2.231895148 -0.6600423728 0 -3.7853902041 0.2881178734 0.4409148844 0 -2.2247667602 0.0237590672 0.4183459102 0 -4.1350170337 0.2974055198 -1.0585232552 0 -1.7520519319 0.7891638376 -0.8283679249 0 -2.963031017 1.0325563671 -1.7253716518 0 -1.9616871306 -1.4936528565 0.2694608437 0 -4.0457851161 1.6812258931 1.049416887 0 -4.5871528796 -0.7463804619 1.2352264308 0 -0.5362838607 1.2138255007 -1.2228270636 0 0.1569200658 -1.8965403513 -1.0114950558 0 1.4158374482 -2.3723155311 0.6994883774 0 0.8402081552 1.1310234874 -0.6999031757 0 3.5436191634 0.9495165343 0.0355877624 0 1.2175551085 0.9238906375 0.6371522592 0 1.8738762539 1.2695172539 -1.6486622727 0 3.2151761447 1.171492873 -1.2978912221 0 2.5563485809 0.8366518054 1.0074253295 0 5.2410309904 0.8091334505 0.5010499866 0 -5.0983022539 0.776366745 -1.2460838938 0 -4.206263416 -0.7286959762 -1.4327240917 0 -3.1632697279 2.1072364385 -1.7805455538 0 -2.7807775555 0.6934041337 -2.748235183 0 -2.4876798441 -1.8962473277 -0.593136908 0 -2.2883362659 -2.0136018395 1.1667497884 0 -5.0956760147 1.9486226449 0.9048832748 0 -3.8495748561 1.6868889929 2.1248474735 0 -3.4375236087 2.46506937 0.5879903673 0 -4.5652582492 -1.7382178337 0.7767712434 0 -4.217243502 -0.8304719721 2.261639974 0 -5.6351114711 -0.4364034655 1.2853379988 0 -1.6676138453 1.3375591503 1.7654076328 0 -0.2065954204 -1.7073599736 -2.0071489198 0 2.2901413945 -2.6389243207 1.2693397746 0 0.4628200964 0.8086185981 1.3984335862 0 1.6214373507 1.4482173058 -2.6885085726 0 3.9895522153 1.2722067276 -2.0482210371 0 2.8231953673 0.6745693504 2.0446468851 0 -0.5522086558 1.6985037917 -2.1990532027 0 2.1891557205 -2.3400414676 -1.2928226269 Gaussian 16 1-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C17H21ClN3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 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 0 297.6543999999999 AuxInfo=1/0/N:11,12,18,19,21,20,9,7,13,10,15,14,16,8,17,5,6,22,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,20.2/rA:43nONN2NCCCC3CCCCC3C3C3C3C3C3C3C3C3ClHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s1s5;s5;s6;s7s8;s2s6;s5;s5;s8;s2s4;s3s4;s13;;s16;s16;s17s19;s17s18;s17;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s1;s14;s15;s18;s19;s20;s21;s13;s4;/rC:-1.5982,.382,1.6455;-.5449,-1.8376,.1088;.2318,-2.1384,1.193;1.4026,-2.2319,-.66;-3.7854,.2881,.4409;-2.2248,.0238,.4183;-4.135,.2974,-1.0585;-1.7521,.7892,-.8284;-2.963,1.0326,-1.7254;-1.9617,-1.4937,.2695;-4.0458,1.6812,1.0494;-4.5872,-.7464,1.2352;-.5363,1.2138,-1.2228;.1569,-1.8965,-1.0115;1.4158,-2.3723,.6995;.8402,1.131,-.6999;3.5436,.9495,.0356;1.2176,.9239,.6372;1.8739,1.2695,-1.6487;3.2152,1.1715,-1.2979;2.5563,.8367,1.0074;5.241,.8091,.501;-5.0983,.7764,-1.2461;-4.2063,-.7287,-1.4327;-3.1633,2.1072,-1.7805;-2.7808,.6934,-2.7482;-2.4877,-1.8962,-.5931;-2.2883,-2.0136,1.1667;-5.0957,1.9486,.9049;-3.8496,1.6869,2.1248;-3.4375,2.4651,.588;-4.5653,-1.7382,.7768;-4.2172,-.8305,2.2616;-5.6351,-.4364,1.2853;-1.6676,1.3376,1.7654;-.2066,-1.7074,-2.0071;2.2901,-2.6389,1.2693;.4628,.8086,1.3984;1.6214,1.4482,-2.6885;3.9896,1.2722,-2.0482;2.8232,.6746,2.0446;-.5522,1.6985,-2.1991;2.1892,-2.34,-1.2928; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum triticonazole_E CONF12 octanol 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 34.9688527 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 14.2400000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 640 A 618 A 618 977 640 84 84 2035.4857009582 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0579011342 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.897844 0.000000 3.147316 1.367119 0.000000 4.599208 2.130579 2.193959 0.000000 2.498754 3.889735 4.753000 5.871795 0.000000 1.423690 2.526387 3.362954 4.405542 1.583016 0.000000 3.708715 4.337081 5.483718 6.100945 1.539688 2.430037 0.000000 2.511902 3.039039 4.073326 4.371162 2.448794 1.537400 2.444038 0.000000 3.694461 4.177303 5.364556 5.554317 2.433775 2.481578 1.535801 1.526541 0.000000 2.354492 1.466788 2.465727 3.567564 2.555386 1.547229 3.113647 2.541737 3.371021 0.000000 2.834463 5.052074 5.736496 6.922416 1.542346 2.541959 2.523159 3.095652 3.048373 3.877067 0.000000 3.221093 4.335845 5.016107 6.455705 1.530993 2.615583 2.560313 3.828069 3.816743 2.895547 2.494169 0.000000 3.169714 3.329400 4.202790 3.993626 3.765855 2.638310 3.717217 1.346858 2.484856 3.404282 4.206917 5.127765 0.000000 3.915577 1.323314 2.218991 1.337064 4.735402 3.377044 4.820408 3.300109 4.338585 2.508319 5.891562 5.373719 3.193676 0.000000 4.191106 2.116400 1.303969 1.366827 5.847866 4.367404 6.405466 4.729146 6.053725 3.516340 6.810504 6.242321 4.512924 2.176855 0.000000 3.465241 3.374247 3.826532 3.409855 4.838193 3.445372 5.057311 2.617859 3.940293 3.959698 5.218790 6.060167 1.474800 3.119313 3.816154 0.000000 5.417764 4.948685 4.673669 3.897330 7.369947 5.854725 7.783558 5.368078 6.741244 6.027617 7.691704 8.391940 4.277742 4.546004 4.000348 2.807547 0.000000 3.039555 3.318339 3.264704 3.417008 5.046997 3.564785 5.649586 3.314282 4.803189 4.010897 5.333504 6.069772 2.572846 3.434795 3.302753 1.404639 2.402730 0.000000 4.867715 4.312040 4.731325 3.668698 6.112019 4.756397 6.115559 3.748463 4.843316 5.101554 6.518552 7.357007 2.448124 3.657573 4.357357 1.409892 2.393144 2.403157 0.000000 5.696974 5.017157 5.104964 3.908360 7.267168 5.818569 7.405853 5.003997 6.194537 6.029885 7.647957 8.424444 3.752450 4.341403 4.448115 2.449429 1.391156 2.792166 1.389869 0.000000 4.227772 4.192486 3.780080 3.677979 6.390577 4.885373 7.023767 4.683450 6.161989 5.136882 6.656068 7.320348 3.831535 4.159764 3.419512 2.438599 1.389932 1.391790 2.776318 2.420879 0.000000 6.947458 6.374641 5.853161 5.032835 9.041645 7.507449 9.518635 7.118354 8.503735 7.565422 9.343779 9.977567 6.042590 5.954548 4.979267 4.573089 1.765664 4.027412 4.021312 2.733419 2.732159 0.000000 4.557170 5.422411 6.546331 7.187142 2.192736 3.404989 1.092017 3.372246 2.203346 4.157910 2.682515 2.955830 4.583004 5.900578 7.492227 5.974111 8.738162 6.592298 7.001181 8.323024 7.979700 10.485960 0.000000 4.184648 4.124552 5.345812 5.858000 2.172917 2.814068 1.094526 2.948270 2.175610 2.919026 3.463308 2.695060 4.157667 4.536371 6.233445 5.427933 8.064305 6.035995 6.403716 7.662027 7.357823 9.765028 1.759483 0.000000 4.142951 5.097828 6.196249 6.397726 2.937876 3.171244 2.177406 2.153020 1.094567 4.314247 2.994830 4.389243 2.830245 5.257882 6.869147 4.260119 7.044218 5.141711 5.108034 6.464762 6.488544 8.804716 2.408571 3.041600 0.000000 4.560776 4.423614 5.712073 5.515315 3.368112 3.284023 2.201342 2.180215 1.092927 3.815838 4.122887 4.604773 2.763234 4.284174 6.236747 4.183146 6.914713 5.244105 4.817340 6.187368 6.527666 8.655672 2.763017 2.405192 1.755462 0.000000 3.315580 2.066562 3.262556 3.905321 2.743131 2.186011 2.782520 2.794265 3.175816 1.087578 4.233673 3.012124 3.725186 2.677486 4.139441 4.500067 6.698525 4.816176 5.491755 6.513853 5.955901 8.261314 3.792698 2.240895 4.230159 3.381812 0.000000 2.538557 2.046889 2.523316 4.124069 2.840056 2.171403 3.701733 3.481895 4.254252 1.087278 4.093183 2.625852 4.381330 3.276848 3.750721 4.812572 6.638622 4.604412 6.002452 6.819672 5.623193 8.068603 4.636982 3.476592 5.141339 4.785132 1.775024 0.000000 3.903258 5.973209 6.720726 7.883750 2.165500 3.490550 2.739407 3.940600 3.507933 4.698394 1.093006 2.762384 5.084794 6.785835 7.817449 6.203106 8.740212 6.401456 7.453619 8.632868 7.733077 10.407162 2.449663 3.663809 3.312232 4.503288 4.881468 4.863019 0.000000 2.646004 5.235227 5.670828 7.120252 2.190048 2.884120 3.485110 3.731889 4.004784 4.137925 1.093198 2.693742 4.733773 6.223312 6.799512 5.502933 7.718034 5.335842 6.868149 7.867114 6.558002 9.276114 3.708308 4.314927 3.987456 5.086873 4.699049 4.129049 1.763402 0.000000 2.973363 5.206756 5.917891 6.859009 2.209471 2.731218 2.810030 2.766866 2.762043 4.236866 1.094215 3.471883 3.641684 5.873842 6.853309 4.662332 7.165082 4.903816 5.885824 7.034792 6.225285 8.835553 2.995619 3.856732 2.411062 3.834125 4.617180 4.659838 1.765392 1.771237 0.000000 3.748791 4.076694 4.831638 6.158220 2.197050 2.951429 2.774378 4.108316 4.062640 2.663786 3.469407 1.092887 5.380110 5.051923 6.015111 6.295409 8.574798 6.367672 7.509437 8.561881 7.576308 10.135498 3.270965 2.455582 4.826278 4.639270 2.493583 2.326434 3.727003 3.749783 4.356036 0.000000 2.951112 4.374375 4.758802 6.487144 2.180087 2.845594 3.507471 4.271831 4.576045 3.081578 2.794192 1.094271 5.465357 5.566257 6.045593 6.180293 8.267688 5.937490 7.536721 8.480506 7.087588 9.759454 3.957565 3.695782 5.106883 5.429961 3.503858 2.513815 3.214934 2.547744 3.777520 1.774810 0.000000 4.134760 5.409071 6.109451 7.519169 2.158576 3.548785 2.877924 4.587801 4.285117 3.955228 2.658189 1.093990 5.917110 6.399615 7.335316 6.951818 9.366523 7.016380 8.240353 9.358739 8.294451 10.975288 2.857809 3.084624 4.688256 5.068866 3.945395 3.701692 2.474689 2.898498 3.705972 1.760098 1.766014 0.000000 0.965585 3.753218 4.002177 5.296236 2.709351 1.962413 3.891604 2.652459 3.735863 3.215602 2.507279 3.625963 3.197619 4.636757 4.940347 3.522724 5.504526 3.125425 4.919619 5.766543 4.320568 7.043238 4.599309 4.576265 3.924688 4.693297 4.085676 3.460342 3.586853 2.238790 2.406277 4.339833 3.383374 4.372465 0.000000 4.432138 2.146823 3.258671 2.163191 4.773125 3.599002 4.511261 3.163952 3.896726 2.882528 5.963597 5.534055 3.042561 1.076689 3.224956 3.295620 5.029501 3.992996 3.649476 4.527622 4.815964 6.503878 5.538674 4.157534 4.831606 3.597123 2.690438 3.808026 6.763819 6.470365 5.880715 5.171954 5.922566 6.474920 5.063427 0.000000 4.938255 3.166409 2.119745 2.162381 6.794553 5.310223 7.437986 5.700131 7.074170 4.515468 7.671768 7.133026 5.389180 3.209980 1.077134 4.493632 3.996281 3.774090 4.895297 4.686752 3.495582 4.602947 8.519429 7.290638 7.846498 7.277331 5.181502 4.622122 8.702225 7.559145 7.702021 6.931840 6.826508 8.225630 5.632258 4.223374 0.000000 2.119158 3.111465 2.963175 3.790153 4.385779 2.966429 5.238137 3.140809 4.641634 3.528919 4.605516 5.286481 2.834327 3.635824 3.393392 2.156243 3.371724 1.078175 3.389440 3.870053 2.129914 4.861748 6.157970 5.672665 4.994081 5.265839 4.470806 3.948097 5.695619 4.460469 4.314317 5.670486 5.033363 6.224760 2.225578 4.286754 3.904013 0.000000 5.503339 4.828564 5.464530 4.207824 6.353968 5.145378 6.092453 3.908312 4.702952 5.499360 6.792922 7.665412 2.618954 4.018033 5.110505 2.159973 3.371081 3.390879 1.084868 2.133166 3.861088 4.866536 6.905568 6.346498 4.914481 4.466856 5.697444 6.491035 7.634296 7.290908 6.112489 7.774107 7.986651 8.485326 5.537822 3.709936 5.728565 4.295879 0.000000 6.757153 5.906370 6.021522 4.571434 8.222771 6.801495 8.242473 5.889600 6.964200 6.959804 8.621444 9.402957 4.600856 5.079845 5.239891 3.428741 2.155283 3.875116 2.153077 1.082957 3.403051 2.877398 9.136650 8.458950 7.206371 6.830988 7.356012 7.781032 9.577042 8.890353 7.970821 9.498843 9.505138 10.327929 6.822871 5.146568 5.402884 4.952997 2.459454 0.000000 4.448990 4.626282 3.918360 4.216744 6.811366 5.343251 7.628148 5.403724 6.915317 5.545049 7.013325 7.588644 4.717339 4.802045 3.615745 3.416598 2.151958 2.149717 3.859495 3.401932 1.083193 2.871712 8.578426 7.967092 7.247234 7.374048 6.463157 5.841637 8.101284 6.749599 6.672656 7.875170 7.202778 8.564681 4.548065 5.591983 3.444487 2.450904 4.944240 4.297572 0.000000 4.196207 4.222654 5.180963 4.651659 4.405915 3.528881 4.012530 2.036001 2.545570 4.274349 4.770528 5.835453 1.090039 3.851948 5.370877 2.123278 4.725506 3.431640 2.524450 3.909351 4.548343 6.453151 4.735552 4.453165 2.675790 2.505663 4.387169 5.303065 5.508183 5.437727 4.084149 6.063922 6.302855 6.521864 4.134170 3.428729 6.238749 3.842407 2.242085 4.564216 5.518223 0.000000 5.512455 3.113204 3.170400 1.015259 6.753389 5.291348 6.856106 5.053787 6.173050 4.515152 7.780178 7.406021 4.479162 2.099005 2.137374 3.770876 3.797425 3.914341 3.640733 3.658363 3.939207 4.738061 7.925984 6.596771 6.976003 6.001688 4.749664 5.118984 8.734491 8.022649 7.634531 7.089959 7.480305 8.455170 6.144281 2.578793 2.581512 4.487444 4.076904 4.106141 4.541870 4.964492 0.000000 C17H21ClN3O(1+) 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 0 297.6543999999999 AuxInfo=1/0/N:11,12,18,19,21,20,9,7,13,10,15,14,16,8,17,5,6,22,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,20.2/rA:43nONN2NCCCC3CCCCC3C3C3C3C3C3C3C3C3ClHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s1s5;s5;s6;s7s8;s2s6;s5;s5;s8;s2s4;s3s4;s13;;s16;s16;s17s19;s17s18;s17;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s1;s14;s15;s18;s19;s20;s21;s13;s4;/rC:1.5093,.1419,1.6449;.5099,1.7844,-.5232;-.2281,2.4576,.4101;-1.4378,1.9948,-1.3607;3.6694,-.2625,.4556;2.1205,.0511,.3623;3.9827,-.7764,-.9615;1.588,-1.0567,-.5611;2.7667,-1.6346,-1.3404;1.9152,1.4472,-.2721;3.888,-1.3912,1.4838;4.5307,.9368,.8605;.3472,-1.5308,-.7837;-.2153,1.5065,-1.5947;-1.4132,2.5715,-.1218;-1.0121,-1.2191,-.3039;-3.6878,-.6842,.3568;-1.349,-.5701,.8954;-2.0727,-1.6122,-1.1456;-3.4003,-1.3439,-.8337;-2.6741,-.3057,1.2291;-5.3667,-.3222,.7665;4.9213,-1.3339,-.9911;4.0862,.067,-1.6513;2.9222,-2.6764,-1.043;2.574,-1.6397,-2.4162;2.4363,1.5219,-1.2238;2.2836,2.216,.4028;4.9225,-1.7388,1.4249;3.7172,-1.0367,2.5037;3.2379,-2.254,1.3097;4.5378,1.7247,.1032;4.1888,1.368,1.8064;5.5662,.6126,.9995;1.5431,-.7244,2.0701;.1166,.9864,-2.4771;-2.2623,3.0491,.3377;-.5724,-.2473,1.5701;-1.8523,-2.1317,-2.0721;-4.1956,-1.6484,-1.5027;-2.9095,.198,2.1588;.3205,-2.3077,-1.5479;-2.2342,1.9264,-1.9867; 0.5611713 0.1618121 0.1495600 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 NBasis= 618 RedAO= T EigKep= 1.14D-06 NBF= 618 NBsUse= 614 1.00D-06 EigRej= 8.75D-07 NBFU= 614 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= 637 637 637 637 637 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1360.28745743899 -1360.28745744 1 1.355148335416e+03 -7.234254791027e+03 2.483395974606e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414746111 LenY= 1414335871 Requested convergence on RMS density matrix=1.00D-08 within 128 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. 1 Singlet-A 4.0305 307.61 0.0064 0.000 84 85 -0.40689 84 86 0.57663 -1360.13933852 2 Singlet-A 4.3630 284.17 0.6610 0.000 84 85 0.55991 84 86 0.39839 84 87 -0.11087 3 Singlet-A 4.5879 270.24 0.0615 0.000 83 85 -0.25238 83 86 -0.16336 84 85 0.11301 84 87 0.61044 84 88 -0.12344 4 Singlet-A 4.8921 253.44 0.0061 0.000 83 85 0.15376 84 87 0.22875 84 88 0.64113 5 Singlet-A 5.2008 238.39 0.0070 0.000 83 85 -0.44591 83 86 0.54465 6 Singlet-A 5.3049 233.72 0.0147 0.000 81 85 -0.13174 82 85 0.62497 82 86 0.26313 7 Singlet-A 5.4164 228.91 0.0554 0.000 82 85 -0.14263 82 86 0.29246 83 85 -0.29867 83 86 -0.27718 84 87 -0.16944 84 88 0.18187 84 89 0.36315 8 Singlet-A 5.4286 228.39 0.0244 0.000 82 85 -0.24655 82 86 0.56544 83 85 0.14011 83 86 0.12526 84 89 -0.21617 9 Singlet-A 5.4853 226.03 0.0511 0.000 83 85 0.26943 83 86 0.23396 84 87 0.14321 84 88 -0.14104 84 89 0.51332 84 90 0.12778 84 91 -0.10602 84 92 0.11096 10 Singlet-A 5.6654 218.84 0.0084 0.000 81 85 0.47953 84 90 -0.38943 84 92 -0.25226 PT41551.400S Fri Nov 1 04:40:13 2024 -101.56721 -19.14435 -14.46316 -14.43822 -14.39675 -10.31578 -10.29188 -10.26245 -10.25052 -10.24575 -10.20706 -10.20020 -10.19818 -10.19699 -10.19654 -10.19549 -10.19062 -10.18967 -10.17750 -10.17081 -10.16322 -10.16202 -9.48179 -7.24620 -7.23677 -7.23636 -1.15676 -1.05360 -0.99962 -0.91640 -0.90693 -0.86897 -0.85654 -0.80322 -0.79660 -0.77257 -0.76334 -0.72504 -0.71213 -0.69994 -0.69248 -0.66229 -0.64604 -0.63542 -0.62989 -0.60530 -0.58169 -0.56333 -0.54861 -0.54143 -0.53266 -0.52065 -0.50538 -0.49861 -0.48736 -0.47597 -0.46928 -0.46195 -0.45586 -0.44515 -0.44114 -0.43661 -0.42665 -0.41752 -0.41175 -0.40219 -0.39215 -0.38885 -0.38205 -0.37910 -0.37025 -0.36928 -0.36271 -0.36192 -0.35657 -0.34635 -0.33832 -0.33016 -0.32887 -0.32109 -0.29817 -0.28840 -0.27939 -0.23778 -0.06312 -0.06063 -0.04055 -0.03097 -0.01156 -0.00337 -0.00012 0.00307 0.00802 0.01165 0.01920 0.02061 0.02221 0.03067 0.03833 0.04093 0.04383 0.04485 0.04769 0.05274 0.05517 0.05845 0.06379 0.06907 0.07139 0.07265 0.07691 0.08155 0.08240 0.08972 0.09336 0.09822 0.10019 0.10461 0.10496 0.10823 0.10973 0.11439 0.11897 0.12228 0.12483 0.12765 0.12892 0.13401 0.13540 0.13834 0.14206 0.14739 0.15037 0.15067 0.15411 0.15620 0.16052 0.16203 0.16649 0.16807 0.17035 0.17444 0.17798 0.18143 0.18185 0.18453 0.18673 0.19181 0.19327 0.19750 0.20022 0.20359 0.20732 0.20817 0.20999 0.21070 0.21279 0.21564 0.21770 0.22191 0.22330 0.22443 0.22672 0.22938 0.23386 0.23825 0.24010 0.24248 0.24510 0.25008 0.25046 0.25262 0.25765 0.25941 0.26109 0.26545 0.26939 0.27309 0.27554 0.27745 0.28158 0.28224 0.28773 0.29003 0.29242 0.29534 0.29783 0.30105 0.30562 0.31196 0.31501 0.31853 0.31887 0.32403 0.33042 0.33262 0.33557 0.33707 0.34242 0.34574 0.34999 0.35480 0.35767 0.36027 0.37394 0.37986 0.38480 0.39116 0.39457 0.40122 0.40841 0.41053 0.42151 0.42788 0.43176 0.44708 0.45407 0.46604 0.47985 0.48217 0.48770 0.49222 0.50037 0.50342 0.51493 0.51915 0.52732 0.53473 0.54032 0.54613 0.55261 0.55410 0.55607 0.56456 0.57016 0.57495 0.58328 0.58415 0.59170 0.59475 0.60354 0.60821 0.61172 0.62238 0.62698 0.62767 0.63547 0.63768 0.64803 0.64959 0.65594 0.66538 0.66841 0.67044 0.67355 0.67762 0.68320 0.68560 0.68851 0.69444 0.69715 0.70003 0.70414 0.71411 0.71945 0.72457 0.72813 0.73193 0.73511 0.73809 0.74598 0.74668 0.75587 0.75774 0.76365 0.77799 0.78086 0.78648 0.79275 0.79657 0.79995 0.80525 0.81337 0.82374 0.83542 0.84082 0.84679 0.84784 0.85730 0.85850 0.86655 0.87243 0.87337 0.88025 0.88078 0.89119 0.89800 0.91166 0.91661 0.92840 0.93635 0.93764 0.95342 0.95824 0.96997 0.97482 0.97937 0.98665 0.99837 1.00212 1.01404 1.02196 1.03190 1.04098 1.04757 1.06635 1.07378 1.07783 1.08299 1.10202 1.10481 1.11478 1.12196 1.12889 1.13836 1.14910 1.15098 1.15628 1.17658 1.18206 1.19138 1.21023 1.21769 1.22246 1.24348 1.25283 1.26416 1.27228 1.28329 1.28946 1.30481 1.31212 1.32891 1.34977 1.35481 1.35784 1.38206 1.39943 1.40757 1.41959 1.43557 1.45397 1.45896 1.46720 1.47842 1.49038 1.50449 1.50944 1.51739 1.52211 1.52787 1.53007 1.54206 1.54853 1.55536 1.55980 1.57915 1.58499 1.59232 1.59570 1.60062 1.60982 1.61615 1.62738 1.63006 1.63535 1.64329 1.64963 1.65529 1.66018 1.66317 1.67380 1.68104 1.68724 1.69700 1.70220 1.70655 1.71163 1.72621 1.73215 1.73702 1.74240 1.74781 1.76251 1.76488 1.77497 1.77936 1.78876 1.79539 1.80357 1.81546 1.82290 1.82367 1.82931 1.84788 1.85722 1.86209 1.86518 1.88283 1.89557 1.90738 1.91894 1.91998 1.93122 1.94015 1.94282 1.95856 1.96550 1.97363 1.97441 1.98785 1.99282 2.01040 2.02257 2.02639 2.04259 2.05734 2.06514 2.07520 2.08046 2.08768 2.10202 2.10963 2.13503 2.13684 2.14911 2.15757 2.17458 2.18765 2.20155 2.20568 2.22061 2.22756 2.24958 2.25483 2.26001 2.26658 2.27026 2.27880 2.29396 2.29880 2.30302 2.31629 2.34164 2.35868 2.37459 2.38081 2.40122 2.41218 2.42831 2.44517 2.46210 2.46576 2.47039 2.48551 2.49352 2.49972 2.50096 2.50518 2.53502 2.54397 2.54985 2.55196 2.55805 2.57464 2.58291 2.58673 2.59478 2.61611 2.62148 2.63516 2.63942 2.65014 2.66204 2.67563 2.68310 2.69214 2.70875 2.71010 2.72172 2.72977 2.73232 2.74310 2.74960 2.75996 2.76828 2.78464 2.79468 2.79861 2.80192 2.81775 2.82560 2.83405 2.83906 2.84922 2.85777 2.86423 2.87256 2.88024 2.89301 2.90516 2.92600 2.92819 2.93861 2.94314 2.95959 2.96707 2.96881 2.99922 3.00626 3.01406 3.03517 3.04628 3.06535 3.07389 3.10674 3.11123 3.12682 3.14447 3.14992 3.16354 3.18233 3.19237 3.20172 3.22759 3.25578 3.28091 3.30296 3.34073 3.34903 3.38213 3.40729 3.42899 3.44909 3.46763 3.50890 3.54602 3.55649 3.58695 3.65811 3.66839 3.68452 3.69190 3.69673 3.76823 3.79275 3.80155 3.80462 3.82438 3.83024 3.83865 3.85675 3.90074 3.90757 3.91724 3.93549 3.98973 4.00012 4.10304 4.11687 4.14702 4.16511 4.17576 4.21046 4.25199 4.29817 4.34734 4.39682 4.53095 4.56033 4.75327 4.82660 4.89058 5.00863 5.24170 5.44569 5.48845 5.68790 9.77355 23.59614 23.75301 23.77287 23.81636 23.86609 23.90481 23.91593 23.92102 23.94325 23.96333 23.98094 23.99067 24.00395 24.02471 24.09325 24.16430 24.24322 25.85495 26.13260 26.64928 35.47258 35.50462 35.62613 49.99267 215.76633 1-A. Mulliken charges: 1 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 O N N N C C C C C C C C C C C C C C C C C Cl H H H H H H H H H H H H H H H H H H H H H -0.178485 0.260964 -0.127623 -0.076113 0.442754 0.067195 -0.557516 0.067136 -0.465030 -0.595471 -0.602161 -0.596910 0.202335 -0.007029 -0.037799 0.403143 0.772293 -1.115302 -0.279206 -0.737789 -0.495476 0.406150 0.175412 0.166648 0.204068 0.189665 0.234566 0.253764 0.167770 0.169051 0.168556 0.161506 0.174147 0.164587 0.262508 0.249042 0.228870 0.194170 0.160534 0.181699 0.175200 0.162625 0.405552 1.00000 2.0062 4.7403 -8.1302 9.6227 -116.7636 -119.6413 -117.8185 -13.8350 7.9620 -9.1446 1.3109 -1.5668 0.2559 -13.8350 7.9620 -9.1446 92.9953 44.6574 -30.1287 -21.3753 31.9854 -33.0583 -18.0852 9.2560 -28.2536 -7.7339 -7400.4289 -1609.8048 -914.0820 -137.3524 131.2432 -108.2722 -21.9636 31.7188 -51.4844 -1394.8455 -1334.6586 -409.0027 1.5592 30.9619 -30.9041 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ12 APULGAR 2024-11-01T00:00:00.000 0 Electronic spectrum triticonazole_E CONF12 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1360.2874574 RMSD=6.847e-09 PG=C01[X(C17H21Cl1N3O1)] 0 -1.5981842451 0.3819635202 1.6455284164 0 -0.5448816143 -1.8376456244 0.1088465187 0 0.2317556991 -2.1383827084 1.1930082894 0 1.4026156012 -2.231895148 -0.6600423728 0 -3.7853902041 0.2881178734 0.4409148844 0 -2.2247667602 0.0237590672 0.4183459102 0 -4.1350170337 0.2974055198 -1.0585232552 0 -1.7520519319 0.7891638376 -0.8283679249 0 -2.963031017 1.0325563671 -1.7253716518 0 -1.9616871306 -1.4936528565 0.2694608437 0 -4.0457851161 1.6812258931 1.049416887 0 -4.5871528796 -0.7463804619 1.2352264308 0 -0.5362838607 1.2138255007 -1.2228270636 0 0.1569200658 -1.8965403513 -1.0114950558 0 1.4158374482 -2.3723155311 0.6994883774 0 0.8402081552 1.1310234874 -0.6999031757 0 3.5436191634 0.9495165343 0.0355877624 0 1.2175551085 0.9238906375 0.6371522592 0 1.8738762539 1.2695172539 -1.6486622727 0 3.2151761447 1.171492873 -1.2978912221 0 2.5563485809 0.8366518054 1.0074253295 0 5.2410309904 0.8091334505 0.5010499866 0 -5.0983022539 0.776366745 -1.2460838938 0 -4.206263416 -0.7286959762 -1.4327240917 0 -3.1632697279 2.1072364385 -1.7805455538 0 -2.7807775555 0.6934041337 -2.748235183 0 -2.4876798441 -1.8962473277 -0.593136908 0 -2.2883362659 -2.0136018395 1.1667497884 0 -5.0956760147 1.9486226449 0.9048832748 0 -3.8495748561 1.6868889929 2.1248474735 0 -3.4375236087 2.46506937 0.5879903673 0 -4.5652582492 -1.7382178337 0.7767712434 0 -4.217243502 -0.8304719721 2.261639974 0 -5.6351114711 -0.4364034655 1.2853379988 0 -1.6676138453 1.3375591503 1.7654076328 0 -0.2065954204 -1.7073599736 -2.0071489198 0 2.2901413945 -2.6389243207 1.2693397746 0 0.4628200964 0.8086185981 1.3984335862 0 1.6214373507 1.4482173058 -2.6885085726 0 3.9895522153 1.2722067276 -2.0482210371 0 2.8231953673 0.6745693504 2.0446468851 0 -0.5522086558 1.6985037917 -2.1990532027 0 2.1891557205 -2.3400414676 -1.2928226269 Gaussian 16 1-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C17H21ClN3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 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 0 297.6543999999999 AuxInfo=1/0/N:11,12,18,19,21,20,9,7,13,10,15,14,16,8,17,5,6,22,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,20.2/rA:43nONN2NCCCC3CCCCC3C3C3C3C3C3C3C3C3ClHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s1s5;s5;s6;s7s8;s2s6;s5;s5;s8;s2s4;s3s4;s13;;s16;s16;s17s19;s17s18;s17;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s1;s14;s15;s18;s19;s20;s21;s13;s4;/rC:-1.5982,.382,1.6455;-.5449,-1.8376,.1088;.2318,-2.1384,1.193;1.4026,-2.2319,-.66;-3.7854,.2881,.4409;-2.2248,.0238,.4183;-4.135,.2974,-1.0585;-1.7521,.7892,-.8284;-2.963,1.0326,-1.7254;-1.9617,-1.4937,.2695;-4.0458,1.6812,1.0494;-4.5872,-.7464,1.2352;-.5363,1.2138,-1.2228;.1569,-1.8965,-1.0115;1.4158,-2.3723,.6995;.8402,1.131,-.6999;3.5436,.9495,.0356;1.2176,.9239,.6372;1.8739,1.2695,-1.6487;3.2152,1.1715,-1.2979;2.5563,.8367,1.0074;5.241,.8091,.501;-5.0983,.7764,-1.2461;-4.2063,-.7287,-1.4327;-3.1633,2.1072,-1.7805;-2.7808,.6934,-2.7482;-2.4877,-1.8962,-.5931;-2.2883,-2.0136,1.1667;-5.0957,1.9486,.9049;-3.8496,1.6869,2.1248;-3.4375,2.4651,.588;-4.5653,-1.7382,.7768;-4.2172,-.8305,2.2616;-5.6351,-.4364,1.2853;-1.6676,1.3376,1.7654;-.2066,-1.7074,-2.0071;2.2901,-2.6389,1.2693;.4628,.8086,1.3984;1.6214,1.4482,-2.6885;3.9896,1.2722,-2.0482;2.8232,.6746,2.0446;-.5522,1.6985,-2.1991;2.1892,-2.34,-1.2928; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point triticonazole_E CONF12 octanol 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 34.9688527 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 14.2400000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1187 A 1055 A 1055 1524 1187 84 84 2035.4857009582 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0579011342 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.897844 0.000000 3.147316 1.367119 0.000000 4.599208 2.130579 2.193959 0.000000 2.498754 3.889735 4.753000 5.871795 0.000000 1.423690 2.526387 3.362954 4.405542 1.583016 0.000000 3.708715 4.337081 5.483718 6.100945 1.539688 2.430037 0.000000 2.511902 3.039039 4.073326 4.371162 2.448794 1.537400 2.444038 0.000000 3.694461 4.177303 5.364556 5.554317 2.433775 2.481578 1.535801 1.526541 0.000000 2.354492 1.466788 2.465727 3.567564 2.555386 1.547229 3.113647 2.541737 3.371021 0.000000 2.834463 5.052074 5.736496 6.922416 1.542346 2.541959 2.523159 3.095652 3.048373 3.877067 0.000000 3.221093 4.335845 5.016107 6.455705 1.530993 2.615583 2.560313 3.828069 3.816743 2.895547 2.494169 0.000000 3.169714 3.329400 4.202790 3.993626 3.765855 2.638310 3.717217 1.346858 2.484856 3.404282 4.206917 5.127765 0.000000 3.915577 1.323314 2.218991 1.337064 4.735402 3.377044 4.820408 3.300109 4.338585 2.508319 5.891562 5.373719 3.193676 0.000000 4.191106 2.116400 1.303969 1.366827 5.847866 4.367404 6.405466 4.729146 6.053725 3.516340 6.810504 6.242321 4.512924 2.176855 0.000000 3.465241 3.374247 3.826532 3.409855 4.838193 3.445372 5.057311 2.617859 3.940293 3.959698 5.218790 6.060167 1.474800 3.119313 3.816154 0.000000 5.417764 4.948685 4.673669 3.897330 7.369947 5.854725 7.783558 5.368078 6.741244 6.027617 7.691704 8.391940 4.277742 4.546004 4.000348 2.807547 0.000000 3.039555 3.318339 3.264704 3.417008 5.046997 3.564785 5.649586 3.314282 4.803189 4.010897 5.333504 6.069772 2.572846 3.434795 3.302753 1.404639 2.402730 0.000000 4.867715 4.312040 4.731325 3.668698 6.112019 4.756397 6.115559 3.748463 4.843316 5.101554 6.518552 7.357007 2.448124 3.657573 4.357357 1.409892 2.393144 2.403157 0.000000 5.696974 5.017157 5.104964 3.908360 7.267168 5.818569 7.405853 5.003997 6.194537 6.029885 7.647957 8.424444 3.752450 4.341403 4.448115 2.449429 1.391156 2.792166 1.389869 0.000000 4.227772 4.192486 3.780080 3.677979 6.390577 4.885373 7.023767 4.683450 6.161989 5.136882 6.656068 7.320348 3.831535 4.159764 3.419512 2.438599 1.389932 1.391790 2.776318 2.420879 0.000000 6.947458 6.374641 5.853161 5.032835 9.041645 7.507449 9.518635 7.118354 8.503735 7.565422 9.343779 9.977567 6.042590 5.954548 4.979267 4.573089 1.765664 4.027412 4.021312 2.733419 2.732159 0.000000 4.557170 5.422411 6.546331 7.187142 2.192736 3.404989 1.092017 3.372246 2.203346 4.157910 2.682515 2.955830 4.583004 5.900578 7.492227 5.974111 8.738162 6.592298 7.001181 8.323024 7.979700 10.485960 0.000000 4.184648 4.124552 5.345812 5.858000 2.172917 2.814068 1.094526 2.948270 2.175610 2.919026 3.463308 2.695060 4.157667 4.536371 6.233445 5.427933 8.064305 6.035995 6.403716 7.662027 7.357823 9.765028 1.759483 0.000000 4.142951 5.097828 6.196249 6.397726 2.937876 3.171244 2.177406 2.153020 1.094567 4.314247 2.994830 4.389243 2.830245 5.257882 6.869147 4.260119 7.044218 5.141711 5.108034 6.464762 6.488544 8.804716 2.408571 3.041600 0.000000 4.560776 4.423614 5.712073 5.515315 3.368112 3.284023 2.201342 2.180215 1.092927 3.815838 4.122887 4.604773 2.763234 4.284174 6.236747 4.183146 6.914713 5.244105 4.817340 6.187368 6.527666 8.655672 2.763017 2.405192 1.755462 0.000000 3.315580 2.066562 3.262556 3.905321 2.743131 2.186011 2.782520 2.794265 3.175816 1.087578 4.233673 3.012124 3.725186 2.677486 4.139441 4.500067 6.698525 4.816176 5.491755 6.513853 5.955901 8.261314 3.792698 2.240895 4.230159 3.381812 0.000000 2.538557 2.046889 2.523316 4.124069 2.840056 2.171403 3.701733 3.481895 4.254252 1.087278 4.093183 2.625852 4.381330 3.276848 3.750721 4.812572 6.638622 4.604412 6.002452 6.819672 5.623193 8.068603 4.636982 3.476592 5.141339 4.785132 1.775024 0.000000 3.903258 5.973209 6.720726 7.883750 2.165500 3.490550 2.739407 3.940600 3.507933 4.698394 1.093006 2.762384 5.084794 6.785835 7.817449 6.203106 8.740212 6.401456 7.453619 8.632868 7.733077 10.407162 2.449663 3.663809 3.312232 4.503288 4.881468 4.863019 0.000000 2.646004 5.235227 5.670828 7.120252 2.190048 2.884120 3.485110 3.731889 4.004784 4.137925 1.093198 2.693742 4.733773 6.223312 6.799512 5.502933 7.718034 5.335842 6.868149 7.867114 6.558002 9.276114 3.708308 4.314927 3.987456 5.086873 4.699049 4.129049 1.763402 0.000000 2.973363 5.206756 5.917891 6.859009 2.209471 2.731218 2.810030 2.766866 2.762043 4.236866 1.094215 3.471883 3.641684 5.873842 6.853309 4.662332 7.165082 4.903816 5.885824 7.034792 6.225285 8.835553 2.995619 3.856732 2.411062 3.834125 4.617180 4.659838 1.765392 1.771237 0.000000 3.748791 4.076694 4.831638 6.158220 2.197050 2.951429 2.774378 4.108316 4.062640 2.663786 3.469407 1.092887 5.380110 5.051923 6.015111 6.295409 8.574798 6.367672 7.509437 8.561881 7.576308 10.135498 3.270965 2.455582 4.826278 4.639270 2.493583 2.326434 3.727003 3.749783 4.356036 0.000000 2.951112 4.374375 4.758802 6.487144 2.180087 2.845594 3.507471 4.271831 4.576045 3.081578 2.794192 1.094271 5.465357 5.566257 6.045593 6.180293 8.267688 5.937490 7.536721 8.480506 7.087588 9.759454 3.957565 3.695782 5.106883 5.429961 3.503858 2.513815 3.214934 2.547744 3.777520 1.774810 0.000000 4.134760 5.409071 6.109451 7.519169 2.158576 3.548785 2.877924 4.587801 4.285117 3.955228 2.658189 1.093990 5.917110 6.399615 7.335316 6.951818 9.366523 7.016380 8.240353 9.358739 8.294451 10.975288 2.857809 3.084624 4.688256 5.068866 3.945395 3.701692 2.474689 2.898498 3.705972 1.760098 1.766014 0.000000 0.965585 3.753218 4.002177 5.296236 2.709351 1.962413 3.891604 2.652459 3.735863 3.215602 2.507279 3.625963 3.197619 4.636757 4.940347 3.522724 5.504526 3.125425 4.919619 5.766543 4.320568 7.043238 4.599309 4.576265 3.924688 4.693297 4.085676 3.460342 3.586853 2.238790 2.406277 4.339833 3.383374 4.372465 0.000000 4.432138 2.146823 3.258671 2.163191 4.773125 3.599002 4.511261 3.163952 3.896726 2.882528 5.963597 5.534055 3.042561 1.076689 3.224956 3.295620 5.029501 3.992996 3.649476 4.527622 4.815964 6.503878 5.538674 4.157534 4.831606 3.597123 2.690438 3.808026 6.763819 6.470365 5.880715 5.171954 5.922566 6.474920 5.063427 0.000000 4.938255 3.166409 2.119745 2.162381 6.794553 5.310223 7.437986 5.700131 7.074170 4.515468 7.671768 7.133026 5.389180 3.209980 1.077134 4.493632 3.996281 3.774090 4.895297 4.686752 3.495582 4.602947 8.519429 7.290638 7.846498 7.277331 5.181502 4.622122 8.702225 7.559145 7.702021 6.931840 6.826508 8.225630 5.632258 4.223374 0.000000 2.119158 3.111465 2.963175 3.790153 4.385779 2.966429 5.238137 3.140809 4.641634 3.528919 4.605516 5.286481 2.834327 3.635824 3.393392 2.156243 3.371724 1.078175 3.389440 3.870053 2.129914 4.861748 6.157970 5.672665 4.994081 5.265839 4.470806 3.948097 5.695619 4.460469 4.314317 5.670486 5.033363 6.224760 2.225578 4.286754 3.904013 0.000000 5.503339 4.828564 5.464530 4.207824 6.353968 5.145378 6.092453 3.908312 4.702952 5.499360 6.792922 7.665412 2.618954 4.018033 5.110505 2.159973 3.371081 3.390879 1.084868 2.133166 3.861088 4.866536 6.905568 6.346498 4.914481 4.466856 5.697444 6.491035 7.634296 7.290908 6.112489 7.774107 7.986651 8.485326 5.537822 3.709936 5.728565 4.295879 0.000000 6.757153 5.906370 6.021522 4.571434 8.222771 6.801495 8.242473 5.889600 6.964200 6.959804 8.621444 9.402957 4.600856 5.079845 5.239891 3.428741 2.155283 3.875116 2.153077 1.082957 3.403051 2.877398 9.136650 8.458950 7.206371 6.830988 7.356012 7.781032 9.577042 8.890353 7.970821 9.498843 9.505138 10.327929 6.822871 5.146568 5.402884 4.952997 2.459454 0.000000 4.448990 4.626282 3.918360 4.216744 6.811366 5.343251 7.628148 5.403724 6.915317 5.545049 7.013325 7.588644 4.717339 4.802045 3.615745 3.416598 2.151958 2.149717 3.859495 3.401932 1.083193 2.871712 8.578426 7.967092 7.247234 7.374048 6.463157 5.841637 8.101284 6.749599 6.672656 7.875170 7.202778 8.564681 4.548065 5.591983 3.444487 2.450904 4.944240 4.297572 0.000000 4.196207 4.222654 5.180963 4.651659 4.405915 3.528881 4.012530 2.036001 2.545570 4.274349 4.770528 5.835453 1.090039 3.851948 5.370877 2.123278 4.725506 3.431640 2.524450 3.909351 4.548343 6.453151 4.735552 4.453165 2.675790 2.505663 4.387169 5.303065 5.508183 5.437727 4.084149 6.063922 6.302855 6.521864 4.134170 3.428729 6.238749 3.842407 2.242085 4.564216 5.518223 0.000000 5.512455 3.113204 3.170400 1.015259 6.753389 5.291348 6.856106 5.053787 6.173050 4.515152 7.780178 7.406021 4.479162 2.099005 2.137374 3.770876 3.797425 3.914341 3.640733 3.658363 3.939207 4.738061 7.925984 6.596771 6.976003 6.001688 4.749664 5.118984 8.734491 8.022649 7.634531 7.089959 7.480305 8.455170 6.144281 2.578793 2.581512 4.487444 4.076904 4.106141 4.541870 4.964492 0.000000 C17H21ClN3O(1+) 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 0 297.6543999999999 AuxInfo=1/0/N:11,12,18,19,21,20,9,7,13,10,15,14,16,8,17,5,6,22,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,20.2/rA:43nONN2NCCCC3CCCCC3C3C3C3C3C3C3C3C3ClHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s1s5;s5;s6;s7s8;s2s6;s5;s5;s8;s2s4;s3s4;s13;;s16;s16;s17s19;s17s18;s17;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s1;s14;s15;s18;s19;s20;s21;s13;s4;/rC:1.5093,.1419,1.6449;.5099,1.7844,-.5232;-.2281,2.4576,.4101;-1.4378,1.9948,-1.3607;3.6694,-.2625,.4556;2.1205,.0511,.3623;3.9827,-.7764,-.9615;1.588,-1.0567,-.5611;2.7667,-1.6346,-1.3404;1.9152,1.4472,-.2721;3.888,-1.3912,1.4838;4.5307,.9368,.8605;.3472,-1.5308,-.7837;-.2153,1.5065,-1.5947;-1.4132,2.5715,-.1218;-1.0121,-1.2191,-.3039;-3.6878,-.6842,.3568;-1.349,-.5701,.8954;-2.0727,-1.6122,-1.1456;-3.4003,-1.3439,-.8337;-2.6741,-.3057,1.2291;-5.3667,-.3222,.7665;4.9213,-1.3339,-.9911;4.0862,.067,-1.6513;2.9222,-2.6764,-1.043;2.574,-1.6397,-2.4162;2.4363,1.5219,-1.2238;2.2836,2.216,.4028;4.9225,-1.7388,1.4249;3.7172,-1.0367,2.5037;3.2379,-2.254,1.3097;4.5378,1.7247,.1032;4.1888,1.368,1.8064;5.5662,.6126,.9995;1.5431,-.7244,2.0701;.1166,.9864,-2.4771;-2.2623,3.0491,.3377;-.5724,-.2473,1.5701;-1.8523,-2.1317,-2.0721;-4.1956,-1.6484,-1.5027;-2.9095,.198,2.1588;.3205,-2.3077,-1.5479;-2.2342,1.9264,-1.9867; 0.5611713 0.1618121 0.1495600 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 NBasis= 1055 RedAO= T EigKep= 1.10D-06 NBF= 1055 NBsUse= 1050 1.00D-06 EigRej= 7.83D-07 NBFU= 1050 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= 1175 1166 1169 1175 1175 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1360.29361157366 -1360.35225997167 -0.058648398009 -1360.35221929530 0.000040676374 -1360.35254570247 -0.000326407177 -1360.35257259572 -0.000026893248 -1360.35257655208 -0.000003956362 -1360.35257694466 -0.000000392572 -1360.35257696625 -0.000000021590 -1360.35257696910 -0.000000002856 -1360.35257696911 -0.000000000001 -1360.35257696922 -0.000000000119 -1360.35257696930 -0.000000000079 -1360.35257697 12 1.354869158446e+03 -7.234334056688e+03 2.483689297707e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412739191 LenY= 1411329035 Requested convergence on RMS density matrix=1.00D-08 within 128 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. PT44695.200S Fri Nov 1 07:06:23 2024 -101.56526 -19.14401 -14.46156 -14.43629 -14.39530 -10.31302 -10.28966 -10.26069 -10.24846 -10.24378 -10.20549 -10.19893 -10.19633 -10.19529 -10.19517 -10.19385 -10.18909 -10.18798 -10.17627 -10.16960 -10.16195 -10.16082 -9.48000 -7.24370 -7.23535 -7.23494 -1.15223 -1.05110 -0.99662 -0.91317 -0.90410 -0.86722 -0.85432 -0.80155 -0.79435 -0.77073 -0.76185 -0.72336 -0.70998 -0.69790 -0.69158 -0.66022 -0.64473 -0.63374 -0.62786 -0.60375 -0.57993 -0.56197 -0.54670 -0.54004 -0.53131 -0.51872 -0.50350 -0.49672 -0.48594 -0.47511 -0.46822 -0.46052 -0.45482 -0.44367 -0.43993 -0.43554 -0.42583 -0.41695 -0.41108 -0.40142 -0.39079 -0.38837 -0.38103 -0.37837 -0.36985 -0.36857 -0.36193 -0.36100 -0.35573 -0.34555 -0.33765 -0.32934 -0.32825 -0.32011 -0.29767 -0.28790 -0.27893 -0.23720 -0.06296 -0.06006 -0.04075 -0.03096 -0.01268 -0.00426 -0.00147 0.00194 0.00669 0.01051 0.01806 0.01927 0.02089 0.02907 0.03677 0.03916 0.04256 0.04350 0.04599 0.05092 0.05341 0.05740 0.06213 0.06768 0.06968 0.07101 0.07545 0.07990 0.08020 0.08817 0.09193 0.09582 0.09834 0.10212 0.10291 0.10582 0.10660 0.11300 0.11660 0.12020 0.12223 0.12476 0.12618 0.13246 0.13270 0.13452 0.13983 0.14385 0.14610 0.14757 0.14979 0.15188 0.15652 0.15759 0.16190 0.16308 0.16506 0.16949 0.17391 0.17520 0.17587 0.17957 0.18117 0.18608 0.18798 0.19185 0.19389 0.19620 0.20113 0.20133 0.20345 0.20428 0.20687 0.20929 0.21142 0.21558 0.21677 0.21839 0.21939 0.22413 0.22614 0.22905 0.23107 0.23388 0.23761 0.23978 0.24208 0.24391 0.24887 0.25071 0.25264 0.25752 0.25946 0.26338 0.26547 0.26831 0.26964 0.27203 0.27524 0.27605 0.27886 0.28056 0.28562 0.28751 0.29308 0.29454 0.29939 0.30264 0.30634 0.30906 0.31033 0.31571 0.31984 0.32111 0.32531 0.33216 0.33326 0.33488 0.33852 0.34263 0.34501 0.34897 0.35777 0.35986 0.36296 0.36630 0.36847 0.37676 0.37824 0.38047 0.38310 0.38976 0.39192 0.39571 0.40318 0.40958 0.40997 0.41639 0.42127 0.42344 0.42413 0.42808 0.43548 0.43976 0.44103 0.44418 0.44833 0.45101 0.45483 0.46584 0.46716 0.46951 0.47265 0.47922 0.48102 0.48403 0.48830 0.49105 0.49925 0.50462 0.50857 0.51227 0.51524 0.51782 0.52257 0.52764 0.53003 0.53405 0.53754 0.53994 0.54554 0.54658 0.55079 0.55241 0.55937 0.55992 0.56143 0.56540 0.56928 0.57150 0.57551 0.57879 0.58051 0.58585 0.58912 0.59261 0.59462 0.59818 0.59871 0.60671 0.61036 0.61252 0.61554 0.62150 0.62480 0.62949 0.63148 0.63380 0.63953 0.64231 0.64574 0.64820 0.64883 0.65452 0.66172 0.66465 0.66997 0.67216 0.67540 0.67755 0.68346 0.69060 0.69181 0.69547 0.69809 0.70323 0.70939 0.71620 0.72254 0.72410 0.72799 0.73297 0.73600 0.74038 0.74770 0.75044 0.75102 0.75886 0.76441 0.77437 0.77674 0.77965 0.78434 0.79176 0.79420 0.80026 0.80911 0.81026 0.82129 0.82622 0.83010 0.83530 0.83809 0.84453 0.85345 0.85579 0.86045 0.86337 0.86871 0.87440 0.88424 0.88804 0.89096 0.89798 0.90698 0.91405 0.91860 0.92321 0.92857 0.93596 0.93820 0.94223 0.95312 0.95841 0.97014 0.97383 0.97699 0.97965 0.99273 0.99662 1.00054 1.00300 1.00515 1.01192 1.01583 1.02306 1.02544 1.03302 1.04220 1.04552 1.05417 1.05740 1.05950 1.06254 1.07126 1.07773 1.08212 1.08350 1.08804 1.09409 1.09578 1.10588 1.11188 1.12007 1.12762 1.12814 1.13401 1.13680 1.13826 1.14522 1.14722 1.15209 1.15779 1.16255 1.16813 1.17292 1.17711 1.18155 1.18223 1.18468 1.19517 1.19748 1.20124 1.20598 1.20956 1.21520 1.21952 1.22536 1.22882 1.23191 1.23516 1.23797 1.24598 1.25200 1.25609 1.26220 1.26549 1.26807 1.27101 1.27572 1.28407 1.28645 1.29370 1.30198 1.30816 1.31368 1.31973 1.32516 1.32907 1.33778 1.34117 1.34363 1.35474 1.35713 1.36209 1.36906 1.37157 1.37791 1.37919 1.38535 1.39161 1.39658 1.40307 1.41049 1.41195 1.41468 1.42188 1.42752 1.42869 1.43020 1.43650 1.44425 1.44569 1.45024 1.45723 1.46089 1.46215 1.46854 1.47375 1.47869 1.48557 1.49590 1.50099 1.50326 1.50866 1.51898 1.52142 1.52263 1.53109 1.53574 1.53969 1.54274 1.54836 1.55124 1.55697 1.56487 1.57347 1.57489 1.58353 1.58858 1.60028 1.60248 1.61174 1.61441 1.62397 1.63134 1.63526 1.63725 1.64101 1.65976 1.66475 1.67204 1.67876 1.67963 1.68794 1.69228 1.69974 1.70171 1.70867 1.71383 1.72203 1.73015 1.73101 1.73584 1.73965 1.75938 1.76920 1.77383 1.77796 1.78504 1.79005 1.80277 1.81023 1.82474 1.82776 1.84185 1.84473 1.85415 1.87632 1.87930 1.88746 1.89373 1.90444 1.91155 1.91521 1.92540 1.93535 1.93885 1.94855 1.95949 1.96612 1.96806 1.98133 1.99060 1.99422 2.00576 2.00765 2.01419 2.01626 2.02807 2.03773 2.04533 2.05321 2.05541 2.06835 2.07441 2.08071 2.09225 2.10098 2.10433 2.11124 2.11381 2.12510 2.12610 2.13483 2.14682 2.16141 2.16478 2.16607 2.18076 2.18212 2.19979 2.20333 2.21066 2.22266 2.22612 2.23032 2.25283 2.26197 2.27195 2.27959 2.28195 2.29572 2.30212 2.31240 2.32253 2.33065 2.33786 2.34522 2.36350 2.37279 2.37608 2.38192 2.38654 2.39696 2.40682 2.42290 2.42636 2.43546 2.43722 2.44253 2.45542 2.46681 2.47753 2.49412 2.51421 2.51867 2.52668 2.53085 2.55153 2.56380 2.57914 2.58389 2.59870 2.62019 2.63262 2.63573 2.65433 2.68062 2.68584 2.69587 2.70243 2.72499 2.74289 2.75913 2.76773 2.78328 2.79051 2.80290 2.80444 2.81266 2.82413 2.82622 2.84954 2.85208 2.86046 2.86852 2.87238 2.87819 2.88576 2.89097 2.90260 2.90717 2.90864 2.91680 2.92564 2.93025 2.93870 2.94613 2.95347 2.95808 2.96749 2.97089 2.98331 2.99475 2.99743 3.00210 3.01138 3.01747 3.03258 3.03690 3.05569 3.06629 3.07127 3.07277 3.08651 3.09424 3.10383 3.10634 3.11448 3.12320 3.12878 3.13439 3.14680 3.15329 3.16062 3.16845 3.17627 3.18030 3.19129 3.19366 3.20318 3.20831 3.21314 3.23026 3.23694 3.23875 3.24699 3.25660 3.25984 3.26243 3.27192 3.27725 3.28595 3.29237 3.29378 3.29876 3.30607 3.31767 3.32313 3.33428 3.33838 3.34730 3.35167 3.36235 3.36906 3.37937 3.38168 3.38990 3.39409 3.40247 3.40815 3.41540 3.41861 3.42120 3.43395 3.44390 3.44943 3.45160 3.46005 3.47933 3.48703 3.49403 3.50142 3.51016 3.52314 3.53094 3.53820 3.54537 3.56029 3.57190 3.57812 3.58452 3.59183 3.59735 3.60327 3.61386 3.61601 3.62991 3.63130 3.65199 3.66076 3.66552 3.67602 3.68536 3.69560 3.70135 3.71784 3.72736 3.73031 3.74769 3.76347 3.77000 3.77189 3.78875 3.79327 3.79767 3.80776 3.82350 3.83201 3.83803 3.84215 3.85712 3.86457 3.87201 3.88055 3.88677 3.90242 3.90519 3.91413 3.93129 3.94185 3.95440 3.95874 3.97573 3.98800 3.99642 4.01417 4.01884 4.02403 4.04010 4.04704 4.06521 4.07255 4.08746 4.10115 4.11163 4.13803 4.14047 4.14876 4.15262 4.16650 4.17898 4.18576 4.19566 4.20662 4.22494 4.22983 4.24525 4.24787 4.26245 4.26967 4.27877 4.28544 4.28809 4.29698 4.30753 4.31836 4.32780 4.34270 4.34696 4.36267 4.37071 4.37351 4.37500 4.38646 4.38892 4.39383 4.40625 4.41584 4.42031 4.43187 4.43494 4.43976 4.44257 4.46504 4.46815 4.47612 4.48189 4.49309 4.49394 4.50352 4.51192 4.52715 4.53626 4.54196 4.56214 4.56598 4.57686 4.57873 4.58921 4.60013 4.61600 4.62427 4.63556 4.65342 4.65949 4.66121 4.67111 4.67593 4.68201 4.70676 4.72191 4.73925 4.74936 4.75593 4.77032 4.78324 4.79453 4.80905 4.81711 4.83029 4.83336 4.84386 4.85059 4.87446 4.89014 4.89413 4.90777 4.91314 4.95116 4.96225 4.97833 4.98718 5.00826 5.02039 5.03114 5.04680 5.06700 5.10915 5.11759 5.13713 5.15339 5.16866 5.18707 5.19129 5.22416 5.22762 5.27050 5.27665 5.32725 5.34394 5.34650 5.41467 5.44845 5.45079 5.46527 5.47595 5.50272 5.52776 5.54387 5.55255 5.60793 5.62240 5.65704 5.67600 5.69373 5.70642 5.75949 5.80392 5.80811 5.82602 5.84251 5.85182 5.85912 5.87287 5.88032 5.90949 5.92667 5.93336 5.95727 5.98274 6.00494 6.04091 6.08816 6.17560 6.18283 6.21592 6.39743 6.42333 6.57869 6.58554 6.61690 6.68397 7.09785 7.13396 7.14061 7.15031 7.16716 7.18886 7.20252 7.21240 7.24047 7.25113 7.26449 7.28185 7.28470 7.29041 7.30502 7.31962 7.32760 7.34978 7.35347 7.36038 7.37449 7.38723 7.39038 7.40690 7.42136 7.42384 7.43863 7.45238 7.46308 7.48347 7.51223 7.52343 7.54017 7.56562 7.58443 7.61314 7.61666 7.62918 7.63717 7.65240 7.68783 7.70927 7.74624 7.74851 7.77287 7.78932 7.81535 7.82613 7.84870 7.85296 7.86141 7.88145 7.90235 7.90728 7.91685 7.92867 7.95427 7.95627 7.97162 8.00976 8.01701 8.04062 8.06388 8.09419 8.12271 8.14235 8.19769 8.21328 8.24827 8.27270 8.28597 8.31645 8.35915 8.39332 8.40496 8.41499 8.46940 8.47740 8.57511 8.67425 8.74125 8.78234 8.82542 8.86766 9.25575 9.35718 10.03679 10.17405 10.36444 10.45522 10.49034 10.50721 10.60231 10.62135 10.73850 10.75795 10.95570 10.99915 11.18172 11.23098 11.47327 12.29106 14.51978 14.56449 14.60794 14.91641 15.14719 24.03475 24.33788 24.39857 24.43231 24.45214 24.46573 24.49805 24.57484 24.58151 24.92977 24.97680 25.00262 25.11392 25.32415 25.40562 25.67866 25.78422 26.06383 27.10879 28.15779 36.11161 36.22233 36.30740 50.35753 216.05160 1-A. Mulliken charges: 1 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 O N N N C C C C C C C C C C C C C C C C C Cl H H H H H H H H H H H H H H H H H H H H H -0.729454 0.117310 -0.794173 -0.606950 -0.404415 0.640893 -0.083167 0.427602 -0.466624 0.187702 -0.555924 -0.353649 -0.065843 0.514852 0.488032 0.553552 1.184814 -0.481707 -0.455232 -0.792666 -0.722570 -0.444823 0.141022 0.152941 0.180397 0.164165 0.180488 0.200433 0.160456 0.165325 0.163131 0.173094 0.154229 0.155273 0.250950 0.284252 0.258120 0.188960 0.158275 0.164879 0.154910 0.139951 0.251189 1.00000 1.9776 4.8034 -7.9884 9.5288 -116.8534 -119.1422 -117.6271 -13.5789 7.8827 -9.1690 1.0209 -1.2680 0.2471 -13.5789 7.8827 -9.1690 91.7051 45.2348 -29.4856 -21.9807 31.6773 -32.5456 -18.1710 9.8986 -27.6888 -7.2502 -7400.2779 -1604.1394 -914.0318 -132.5442 128.6922 -106.5982 -23.2937 30.9580 -52.1128 -1392.3379 -1333.2851 -408.4546 -0.0090 30.4433 -30.2920 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ12 APULGAR 2024-11-01T00:00:00.000 0 Single Point triticonazole_E CONF12 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1360.352577 RMSD=3.272e-09 Dipole=-0.7199733,-2.8432602,-2.3349318 Quadrupole=1.5629175,2.4701332,-4.0330506,-11.390048,-2.5969316,5.8825577 PG=C01 [X(C17H21Cl1N3O1)] 0 -1.5981842451 0.3819635202 1.6455284164 0 -0.5448816143 -1.8376456244 0.1088465187 0 0.2317556991 -2.1383827084 1.1930082894 0 1.4026156012 -2.231895148 -0.6600423728 0 -3.7853902041 0.2881178734 0.4409148844 0 -2.2247667602 0.0237590672 0.4183459102 0 -4.1350170337 0.2974055198 -1.0585232552 0 -1.7520519319 0.7891638376 -0.8283679249 0 -2.963031017 1.0325563671 -1.7253716518 0 -1.9616871306 -1.4936528565 0.2694608437 0 -4.0457851161 1.6812258931 1.049416887 0 -4.5871528796 -0.7463804619 1.2352264308 0 -0.5362838607 1.2138255007 -1.2228270636 0 0.1569200658 -1.8965403513 -1.0114950558 0 1.4158374482 -2.3723155311 0.6994883774 0 0.8402081552 1.1310234874 -0.6999031757 0 3.5436191634 0.9495165343 0.0355877624 0 1.2175551085 0.9238906375 0.6371522592 0 1.8738762539 1.2695172539 -1.6486622727 0 3.2151761447 1.171492873 -1.2978912221 0 2.5563485809 0.8366518054 1.0074253295 0 5.2410309904 0.8091334505 0.5010499866 0 -5.0983022539 0.776366745 -1.2460838938 0 -4.206263416 -0.7286959762 -1.4327240917 0 -3.1632697279 2.1072364385 -1.7805455538 0 -2.7807775555 0.6934041337 -2.748235183 0 -2.4876798441 -1.8962473277 -0.593136908 0 -2.2883362659 -2.0136018395 1.1667497884 0 -5.0956760147 1.9486226449 0.9048832748 0 -3.8495748561 1.6868889929 2.1248474735 0 -3.4375236087 2.46506937 0.5879903673 0 -4.5652582492 -1.7382178337 0.7767712434 0 -4.217243502 -0.8304719721 2.261639974 0 -5.6351114711 -0.4364034655 1.2853379988 0 -1.6676138453 1.3375591503 1.7654076328 0 -0.2065954204 -1.7073599736 -2.0071489198 0 2.2901413945 -2.6389243207 1.2693397746 0 0.4628200964 0.8086185981 1.3984335862 0 1.6214373507 1.4482173058 -2.6885085726 0 3.9895522153 1.2722067276 -2.0482210371 0 2.8231953673 0.6745693504 2.0446468851 0 -0.5522086558 1.6985037917 -2.1990532027 0 2.1891557205 -2.3400414676 -1.2928226269