Gaussian 16 GINC-HAMILTON07 APULGAR Optimization metconazole_cis CONF49 octanol EM64L-G16RevC.01 23-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 85 85 630 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C17H23ClN3O)] C1[X(C17H23ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 297.6543999999998 1 1 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s4;/rC:4.8212,3.1774,1.6784;-2.1984,-.8032,-1.8871;-1.0488,-2.8158,-.3159;-.7789,-3.1499,-1.5806;.7208,-4.0999,-.3282;-2.2133,-.6127,-.4844;-3.4879,.164,-.0294;-1.0331,.2717,.012;-3.0694,1.6099,-.3185;-1.6126,1.7022,.1363;-2.2066,-2.0272,.0889;.2268,.2227,-.8634;-3.7391,.0004,1.4737;-4.7494,-.2357,-.7846;1.3726,.9685,-.2354;-.1271,-3.4143,.4217;2.0794,.4116,.8287;1.7565,2.2266,-.6887;3.137,1.0807,1.4231;2.8112,2.9155,-.1054;.2962,-3.9169,-1.5664;3.4948,2.3335,.9481;-.7548,-.0852,1.0081;-3.7196,2.3287,.1833;-3.1511,1.8207,-1.3899;-1.0548,2.4202,-.4665;-1.5459,2.0517,1.167;-3.0981,-2.5795,-.2144;-2.1711,-2.0134,1.1745;.0194,.6532,-1.8456;.5445,-.8079,-1.0355;-4.111,-.9953,1.7234;-2.8536,.1858,2.0845;-4.5034,.7103,1.7943;-4.674,-.052,-1.8562;-5.0015,-1.2891,-.6411;-5.5979,.3455,-.4183;-2.1389,.0414,-2.3483;-.1109,-3.3302,1.4971;1.8097,-.57,1.2011;1.2319,2.682,-1.5201;3.6775,.627,2.2432;3.0945,3.8914,-.4767;.737,-4.3163,-2.4657;-1.3131,-2.7603,-2.3534; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6600361/Gau-1856281.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6600361/" 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 metconazole_cis CONF49 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 44 45 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 -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 R46 R47 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 6 38 4 11 16 21 45 16 21 7 8 11 9 13 14 10 12 23 10 24 25 26 27 28 29 15 30 31 32 33 34 35 36 37 17 18 39 19 40 20 41 22 42 22 43 44 1.7334 1.4157 0.9641 1.3356 1.4582 1.3236 1.3207 1.017 1.3234 1.3217 1.5603 1.5561 1.5263 1.5328 1.5328 1.5236 1.5484 1.5349 1.0941 1.5289 1.0915 1.095 1.0909 1.0904 1.0917 1.0863 1.5045 1.0923 1.0921 1.0918 1.0916 1.0913 1.0899 1.0926 1.0918 1.3936 1.3913 1.0788 1.3855 1.0839 1.3882 1.0834 1.3867 1.0819 1.3842 1.0819 1.0782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 6 4 4 11 3 3 21 16 2 2 2 7 7 8 6 6 6 9 9 13 6 6 6 10 10 12 7 7 7 10 10 24 8 8 8 9 9 26 3 3 3 6 6 28 8 8 8 15 15 30 7 7 7 32 32 33 7 7 7 35 35 36 12 12 17 3 3 5 15 15 19 15 15 20 17 17 22 18 18 22 4 4 5 1 1 19 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 38 11 16 16 21 45 45 21 7 8 11 8 11 11 9 13 14 13 14 14 10 12 23 12 23 23 10 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 5 39 39 19 40 40 20 41 41 22 42 42 22 43 43 5 44 44 19 20 20 110.9033 123.9578 105.8938 129.9998 107.4332 121.1648 131.1628 104.6746 111.3754 112.6132 104.3247 104.1028 110.8178 113.8017 101.0404 111.5122 113.656 109.2942 112.3387 108.8031 105.4746 114.9925 107.3362 112.4885 108.8716 107.4553 105.1317 111.8276 110.2304 113.0237 110.5209 106.1772 106.0758 111.8589 110.4342 111.2603 111.0302 106.2618 113.605 107.3231 104.973 111.1565 111.3307 108.0999 111.7969 110.1428 111.0327 108.9379 108.1787 106.5816 112.1774 113.4266 109.4802 107.6556 106.7098 107.0517 112.6988 112.2667 109.7287 107.9135 107.0909 106.8455 120.4558 121.4966 118.0472 111.3846 122.052 126.5627 121.4512 119.8696 118.6767 121.4331 119.7678 118.7969 119.0943 120.2635 120.6415 119.0981 120.1614 120.7396 110.6074 122.6112 126.7812 119.5304 119.5929 120.8758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 38 38 38 11 11 16 16 4 4 4 16 16 16 4 4 11 11 3 3 45 45 21 21 16 16 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 7 7 7 8 8 8 6 6 6 13 13 13 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 9 9 9 13 13 13 6 6 6 12 12 12 23 23 23 6 6 6 10 10 10 23 23 23 7 7 7 24 24 24 25 25 25 8 8 30 30 31 31 12 12 18 18 12 12 17 17 15 15 40 40 15 15 41 41 17 17 42 42 18 18 43 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 4 4 4 4 11 11 11 11 11 11 16 16 16 16 21 21 21 21 16 16 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 7 8 11 21 45 21 45 6 28 29 6 28 29 5 39 5 39 5 44 5 44 3 39 4 44 9 13 14 9 13 14 9 13 14 10 12 23 10 12 23 10 12 23 3 28 29 3 28 29 3 28 29 10 24 25 10 24 25 10 24 25 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 9 26 27 9 26 27 9 26 27 15 30 31 15 30 31 15 30 31 8 26 27 8 26 27 8 26 27 17 18 17 18 17 18 19 40 19 40 20 41 20 41 22 42 22 42 22 43 22 43 1 20 1 20 1 19 1 19 64.3802 -52.1381 -176.0263 -176.7624 8.2625 -0.8043 -175.7795 -62.8726 60.4183 175.2714 122.2046 -114.5046 0.3485 0.6822 -179.0266 176.3051 -3.4037 0.6693 -179.178 174.9559 -4.8914 -0.2799 179.4128 -0.2466 179.5928 -81.6553 162.3198 38.8915 39.9507 -76.0741 160.4976 162.6822 46.6574 -76.771 96.7915 -27.7457 -147.2318 -23.9888 -148.526 91.9879 -144.7408 90.7221 -28.764 59.1506 -62.0176 177.4017 179.12 57.9519 -62.6289 -63.9678 174.864 54.2833 -41.327 -164.3352 77.7949 76.3283 -46.6799 -164.5498 -162.8039 74.1879 -43.682 -73.3097 48.9374 168.4259 175.8309 -61.922 57.5665 52.8336 175.0807 -65.4308 -60.6564 61.4529 -179.8939 53.2997 175.409 -65.9378 174.4496 -63.4411 55.2121 -1.4567 -122.9367 118.9352 124.6351 3.1552 -114.973 -116.3787 122.1414 4.0132 -173.1964 65.5391 -52.2818 66.0345 -55.2299 -173.0508 -53.7764 -175.0408 67.1383 27.0056 148.869 -92.9986 149.2425 -88.8941 29.2383 -91.9219 29.9415 148.0739 75.9256 -103.8396 -162.1152 18.1197 -46.6329 133.602 -179.9365 0.6449 -0.1634 -179.582 179.7809 -0.7648 0.0103 179.4646 0.1779 -179.5184 179.6033 -0.093 0.1242 179.7851 -179.3353 0.3256 -179.7034 -0.0379 -0.0082 179.6572 179.5551 -0.1102 -0.1038 -179.7691 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 652 A 630 A 993 652 2004.3205939123 45 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= 630 RedAO= T EigKep= 1.03D-06 NBF= 630 NBsUse= 628 1.00D-06 EigRej= 8.33D-07 NBFU= 628 Berny optimization. local minimum Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00343 0.00419 0.00435 0.00496 0.00835 0.00987 0.01100 0.01170 0.01403 0.01609 0.01876 0.02195 0.02221 0.02225 0.02249 0.02256 0.02270 0.02276 0.02281 0.02289 0.02551 0.02701 0.02715 0.02752 0.03639 0.03901 0.04177 0.04302 0.04542 0.04807 0.04901 0.04982 0.05240 0.05403 0.05413 0.05458 0.05485 0.05673 0.05708 0.05730 0.06007 0.06465 0.06846 0.07241 0.07311 0.07704 0.09274 0.09516 0.09801 0.10062 0.11808 0.12852 0.13006 0.14017 0.15648 0.15886 0.15953 0.15995 0.15997 0.16000 0.16000 0.16001 0.16015 0.16027 0.16112 0.16211 0.16521 0.16835 0.17432 0.18237 0.19607 0.20672 0.22005 0.22224 0.23431 0.23648 0.23951 0.24780 0.24993 0.25053 0.26220 0.26640 0.27623 0.28509 0.28670 0.29112 0.29298 0.30014 0.30460 0.31711 0.32890 0.34311 0.34358 0.34514 0.34591 0.34607 0.34636 0.34650 0.34667 0.34680 0.34749 0.34778 0.34790 0.34901 0.35010 0.35498 0.35553 0.35604 0.35753 0.35771 0.36150 0.36234 0.38973 0.41335 0.43112 0.43237 0.45151 0.47056 0.47400 0.48018 0.49638 0.51308 0.52414 0.54388 0.56723 0.59087 0.59850 0.61159 -2.20128204e-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 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 3.34277 2.72877 1.82280 2.55841 2.78254 2.52036 2.51673 1.93097 2.52618 2.52031 2.96923 2.95282 2.89483 2.91712 2.91517 2.89270 2.94494 2.91600 2.06572 2.90870 2.06453 2.07106 2.06238 2.06292 2.06107 2.05277 2.85818 2.06557 2.06371 2.06614 2.06495 2.06601 2.06248 2.06816 2.06767 2.64642 2.64144 2.03853 2.63125 2.05068 2.63606 2.04966 2.62985 2.04667 2.62560 2.04667 2.03868 1.93202 2.14646 1.84924 2.28698 1.87210 2.07970 2.31328 1.82917 1.93640 1.95854 1.80755 1.82177 1.94592 1.99732 1.75906 1.94487 1.97625 1.91449 1.96268 1.90314 1.83822 2.00671 1.86235 1.97358 1.90053 1.87767 1.84157 1.94598 1.91364 1.97379 1.92748 1.86200 1.85289 1.94638 1.92184 1.94541 1.93730 1.86131 1.97212 1.86865 1.83547 1.92531 1.94873 1.90961 1.95623 1.90983 1.92939 1.91044 1.89096 1.86462 1.94935 1.96967 1.90424 1.88835 1.87160 1.87674 1.95171 1.94964 1.91195 1.88707 1.88445 1.87632 2.10123 2.11905 2.06277 1.94258 2.13039 2.21021 2.11913 2.09055 2.07349 2.11856 2.09000 2.07461 2.07350 2.10686 2.10282 2.07399 2.10499 2.10421 1.93144 2.13859 2.21315 2.08117 2.08361 2.11840 1.08674 -0.94367 -3.10673 -3.13157 0.18836 -0.02091 -2.98417 -1.05236 1.07084 3.10105 2.12868 -2.03131 -0.00111 0.01427 -3.12262 3.12146 -0.01543 0.02081 -3.11948 2.95057 -0.18972 -0.00185 3.13477 -0.01184 3.12839 -1.41335 2.83976 0.68670 0.69973 -1.33035 2.79978 2.86487 0.83479 -1.31827 1.66046 -0.52414 -2.60441 -0.43784 -2.62244 1.58048 -2.56956 1.52903 -0.55124 1.03433 -1.05661 3.09922 3.11752 1.02658 -1.10078 -1.10318 3.08906 0.96170 -0.70568 -2.85496 1.37017 1.34681 -0.80247 -2.86053 -2.81539 1.31852 -0.73954 -1.25142 0.88069 2.96575 3.09908 -1.05200 1.03306 0.94272 3.07483 -1.12330 -0.99912 1.11857 -3.08760 0.98075 3.09844 -1.10773 3.10821 -1.05729 1.01973 0.00113 -2.12097 2.09952 2.20623 0.08413 -1.97856 -1.99077 2.17032 0.10763 -3.04093 1.11956 -0.92938 1.13007 -0.99263 -3.04156 -0.96921 -3.09191 1.14234 0.44687 2.56958 -1.64146 2.57834 -1.58213 0.49001 -1.61975 0.50297 2.57511 1.31295 -1.80995 -2.84788 0.31241 -0.82063 2.33965 -3.11841 0.02787 0.00508 -3.13182 3.11726 -0.02676 -0.00604 3.13313 0.00080 -3.13797 3.13774 -0.00102 0.00109 -3.14131 -3.13810 0.00268 3.13897 -0.00600 -0.00544 3.13278 -3.13990 0.00507 0.00250 -3.13571 0.00002 0.00001 -0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00000 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 0.00000 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 0.00000 -0.00000 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0.00007 -0.00012 -0.00032 -0.00013 -0.00004 0.00007 0.00001 0.00002 -0.00003 0.00004 0.00009 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00004 0.00004 -0.00001 0.00001 -0.00001 0.00003 0.00004 0.00002 0.00003 -0.00001 0.00007 0.00002 0.00010 0.00003 0.00002 0.00000 -0.00003 -0.00001 0.00003 -0.00002 -0.00001 -0.00003 0.00017 -0.00003 -0.00014 0.00001 0.00014 0.00004 -0.00002 0.00001 -0.00027 0.00001 0.00005 -0.00002 0.00022 0.00006 0.00003 0.00013 -0.00008 -0.00009 -0.00005 -0.00004 0.00010 -0.00001 0.00016 -0.00004 -0.00018 0.00009 -0.00002 0.00003 0.00008 0.00005 -0.00022 0.00005 0.00001 0.00005 -0.00008 0.00010 -0.00013 0.00026 -0.00002 -0.00004 0.00005 -0.00007 -0.00019 -0.00008 0.00023 -0.00028 0.00018 -0.00005 0.00002 0.00004 0.00013 0.00002 -0.00009 -0.00002 -0.00008 0.00006 0.00018 -0.00001 -0.00000 -0.00015 -0.00010 -0.00007 0.00005 0.00002 0.00004 0.00002 -0.00006 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00006 -0.00004 0.00010 -0.00004 -0.00006 0.00010 0.00001 0.00010 -0.00011 -0.00001 -0.00008 0.00009 -0.00201 -0.00190 -0.00202 0.00016 -0.00076 0.00018 -0.00075 0.00047 0.00068 0.00043 0.00044 0.00066 0.00041 -0.00016 -0.00008 -0.00014 -0.00005 -0.00013 -0.00030 0.00098 0.00081 0.00009 -0.00000 0.00003 0.00021 0.00042 0.00048 0.00042 0.00013 0.00018 0.00013 0.00042 0.00047 0.00042 -0.00081 -0.00105 -0.00088 -0.00070 -0.00094 -0.00077 -0.00084 -0.00108 -0.00091 -0.00018 -0.00036 -0.00010 -0.00017 -0.00036 -0.00010 0.00003 -0.00016 0.00010 0.00057 0.00043 0.00070 0.00061 0.00047 0.00073 0.00042 0.00028 0.00055 0.00079 0.00080 0.00079 0.00075 0.00075 0.00074 0.00095 0.00095 0.00094 0.00059 0.00075 0.00074 0.00069 0.00086 0.00085 0.00049 0.00066 0.00065 0.00102 0.00108 0.00120 0.00122 0.00128 0.00140 0.00107 0.00112 0.00125 -0.00090 -0.00123 -0.00122 -0.00105 -0.00138 -0.00137 -0.00098 -0.00131 -0.00130 -0.00100 -0.00099 -0.00115 -0.00092 -0.00091 -0.00107 -0.00112 -0.00111 -0.00127 0.00094 0.00128 0.00130 0.00163 0.00139 0.00172 0.00035 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0.00017 0.00010 0.00010 0.00014 0.00007 0.00013 0.00016 0.00010 -0.00024 -0.00025 -0.00024 -0.00027 -0.00027 -0.00026 -0.00027 -0.00028 -0.00027 -0.00031 -0.00032 -0.00028 -0.00028 -0.00029 -0.00024 -0.00029 -0.00029 -0.00025 -0.00030 -0.00029 -0.00029 -0.00030 -0.00029 -0.00029 -0.00030 -0.00029 -0.00029 -0.00035 -0.00045 -0.00048 -0.00035 -0.00045 -0.00048 -0.00037 -0.00046 -0.00050 -0.00006 -0.00007 -0.00008 -0.00006 -0.00007 -0.00008 -0.00006 -0.00008 -0.00009 0.00037 0.00046 0.00045 0.00039 0.00048 0.00047 0.00041 0.00050 0.00049 -0.00016 -0.00012 -0.00012 -0.00008 -0.00011 -0.00006 0.00005 -0.00004 0.00001 -0.00008 -0.00005 -0.00000 -0.00000 0.00004 -0.00001 -0.00005 0.00008 0.00004 0.00000 0.00004 -0.00004 -0.00000 0.00003 0.00001 0.00007 0.00005 -0.00002 -0.00001 -0.00006 -0.00005 3.34290 2.72882 1.82278 2.55846 2.78257 2.52033 2.51672 1.93100 2.52618 2.52032 2.96921 2.95281 2.89482 2.91709 2.91519 2.89271 2.94494 2.91601 2.06572 2.90867 2.06453 2.07105 2.06237 2.06293 2.06106 2.05276 2.85819 2.06558 2.06370 2.06614 2.06494 2.06602 2.06248 2.06816 2.06767 2.64642 2.64144 2.03853 2.63125 2.05069 2.63608 2.04966 2.62985 2.04666 2.62559 2.04666 2.03868 1.93203 2.14645 1.84924 2.28698 1.87208 2.07964 2.31329 1.82918 1.93638 1.95855 1.80752 1.82177 1.94594 1.99735 1.75904 1.94486 1.97628 1.91450 1.96269 1.90312 1.83822 2.00671 1.86235 1.97357 1.90055 1.87765 1.84151 1.94602 1.91362 1.97381 1.92752 1.86198 1.85285 1.94643 1.92183 1.94548 1.93721 1.86131 1.97214 1.86861 1.83541 1.92531 1.94878 1.90963 1.95622 1.90987 1.92934 1.91043 1.89098 1.86463 1.94927 1.96973 1.90428 1.88836 1.87160 1.87673 1.95171 1.94965 1.91194 1.88708 1.88445 1.87632 2.10122 2.11904 2.06278 1.94258 2.13041 2.21019 2.11913 2.09055 2.07349 2.11857 2.09000 2.07462 2.07347 2.10687 2.10285 2.07395 2.10499 2.10424 1.93144 2.13862 2.21313 2.08114 2.08359 2.11845 1.08717 -0.94322 -3.10631 -3.13167 0.18861 -0.02111 -2.98402 -1.05253 1.07065 3.10084 2.12862 -2.03138 -0.00120 0.01450 -3.12249 3.12158 -0.01541 0.02091 -3.11946 2.95024 -0.19012 -0.00203 3.13471 -0.01179 3.12851 -1.41333 2.83979 0.68673 0.69975 -1.33032 2.79981 2.86493 0.83486 -1.31820 1.66065 -0.52394 -2.60419 -0.43763 -2.62222 1.58072 -2.56938 1.52922 -0.55103 1.03447 -1.05644 3.09932 3.11763 1.02671 -1.10071 -1.10305 3.08922 0.96180 -0.70592 -2.85521 1.36992 1.34654 -0.80274 -2.86080 -2.81566 1.31824 -0.73981 -1.25173 0.88037 2.96548 3.09880 -1.05229 1.03282 0.94243 3.07454 -1.12355 -0.99942 1.11828 -3.08789 0.98045 3.09815 -1.10802 3.10791 -1.05758 1.01944 0.00077 -2.12142 2.09905 2.20588 0.08369 -1.97904 -1.99114 2.16986 0.10713 -3.04098 1.11949 -0.92946 1.13001 -0.99270 -3.04165 -0.96927 -3.09198 1.14226 0.44724 2.57004 -1.64101 2.57874 -1.58165 0.49048 -1.61934 0.50346 2.57560 1.31279 -1.81006 -2.84800 0.31233 -0.82074 2.33959 -3.11836 0.02783 0.00509 -3.13191 3.11721 -0.02676 -0.00604 3.13317 0.00078 -3.13802 3.13782 -0.00099 0.00109 -3.14127 -3.13814 0.00268 3.13900 -0.00598 -0.00537 3.13283 -3.13992 0.00506 0.00244 -3.13576 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000003 0.001419 0.000218 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.566059e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 6 38 4 11 16 21 45 16 21 7 8 11 9 13 14 10 12 23 10 24 25 26 27 28 29 15 30 31 32 33 34 35 36 37 17 18 39 19 40 20 41 22 42 22 43 44 1.7689 1.444 0.9646 1.3539 1.4725 1.3337 1.3318 1.0218 1.3368 1.3337 1.5712 1.5626 1.5319 1.5437 1.5426 1.5308 1.5584 1.5431 1.0931 1.5392 1.0925 1.096 1.0914 1.0917 1.0907 1.0863 1.5125 1.0931 1.0921 1.0934 1.0927 1.0933 1.0914 1.0944 1.0942 1.4004 1.3978 1.0787 1.3924 1.0852 1.3949 1.0846 1.3917 1.083 1.3894 1.0831 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 6 4 4 11 3 3 21 16 2 2 2 7 7 8 6 6 6 9 9 13 6 6 6 10 10 12 7 7 7 10 10 24 8 8 8 9 9 26 3 3 3 6 6 28 8 8 8 15 15 30 7 7 7 32 32 33 7 7 7 35 35 36 12 12 17 3 3 5 15 15 19 15 15 20 17 17 22 18 18 22 4 4 5 1 1 19 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 38 11 16 16 21 45 45 21 7 8 11 8 11 11 9 13 14 13 14 14 10 12 23 12 23 23 10 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 5 39 39 19 40 40 20 41 41 22 42 42 22 43 43 5 44 44 19 20 20 110.6967 122.983 105.9535 131.0342 107.2632 119.1583 132.5413 104.8037 110.9473 112.216 103.5652 104.3799 111.4932 114.4378 100.7869 111.4328 113.2305 109.6925 112.4535 109.0416 105.322 114.9759 106.7047 113.078 108.8922 107.5828 105.5143 111.4964 109.6437 113.0896 110.4365 106.6845 106.1626 111.5193 110.1132 111.464 110.9989 106.6451 112.9942 107.0655 105.1648 110.312 111.6539 109.4125 112.0838 109.4254 110.5456 109.4602 108.3443 106.8348 111.6895 112.854 109.1051 108.1947 107.2351 107.5293 111.8248 111.7062 109.5469 108.1214 107.971 107.5051 120.3914 121.4124 118.1878 111.3015 122.0623 126.6356 121.4172 119.78 118.8023 121.3848 119.7484 118.8667 118.8029 120.7139 120.483 118.8306 120.6071 120.5622 110.6632 122.5324 126.8043 119.2422 119.3823 121.3752 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 38 38 38 11 11 16 16 4 4 4 16 16 16 4 4 11 11 3 3 45 45 21 21 16 16 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 7 7 7 8 8 8 6 6 6 13 13 13 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 9 9 9 13 13 13 6 6 6 12 12 12 23 23 23 6 6 6 10 10 10 23 23 23 7 7 7 24 24 24 25 25 25 8 8 30 30 31 31 12 12 18 18 12 12 17 17 15 15 40 40 15 15 41 41 17 17 42 42 18 18 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 6 6 4 4 4 4 11 11 11 11 11 11 16 16 16 16 21 21 21 21 16 16 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 7 8 11 21 45 21 45 6 28 29 6 28 29 5 39 5 39 5 44 5 44 3 39 4 44 9 13 14 9 13 14 9 13 14 10 12 23 10 12 23 10 12 23 3 28 29 3 28 29 3 28 29 10 24 25 10 24 25 10 24 25 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 9 26 27 9 26 27 9 26 27 15 30 31 15 30 31 15 30 31 8 26 27 8 26 27 8 26 27 17 18 17 18 17 18 19 40 19 40 20 41 20 41 22 42 22 42 22 43 22 43 1 20 1 20 1 19 1 62.2654 -54.0682 -178.0028 -179.4255 10.7925 -1.198 -170.9801 -60.2955 61.3546 177.6769 121.9641 -116.3858 -0.0634 0.8175 -178.9127 178.8462 -0.884 1.1923 -178.7331 169.055 -10.8704 -0.1062 179.6088 -0.6781 179.2433 -80.9789 162.706 39.3449 40.0919 -76.2233 160.4156 164.1449 47.8298 -75.5313 95.1372 -30.0309 -149.2215 -25.0866 -150.2547 90.5547 -147.225 87.607 -31.5836 59.2628 -60.5394 177.572 178.6208 58.8186 -63.07 -63.2077 176.9901 55.1015 -40.4325 -163.577 78.5047 77.1664 -45.9782 -163.8964 -161.3097 75.5458 -42.3725 -71.7009 50.46 169.9252 177.564 -60.275 59.1901 54.0138 176.1747 -64.3601 -57.2453 64.0892 -176.9064 56.193 177.5275 -63.468 178.0872 -60.5783 58.4262 0.0647 -121.5226 120.2939 126.4078 4.8206 -113.363 -114.0626 124.3502 6.1666 -174.2322 64.1458 -53.2495 64.7484 -56.8735 -174.2688 -55.5314 -177.1533 65.4514 25.6037 147.2263 -94.0489 147.7282 -90.6493 28.0756 -92.8047 28.8178 147.5427 75.2266 -103.7023 -163.1715 17.8996 -47.0189 134.0523 -178.6717 1.597 0.2911 -179.4402 178.6057 -1.5333 -0.346 179.515 0.0457 -179.7924 179.7795 -0.0586 0.0625 -179.9841 -179.7997 0.1538 179.8498 -0.3435 -0.3118 179.495 -179.903 0.2905 0.1435 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0568504416 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 0 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s4;/rC:4.8212,3.1773,1.6784;-2.1984,-.8031,-1.8871;-1.0488,-2.8158,-.3159;-.7789,-3.1499,-1.5806;.7208,-4.0999,-.3282;-2.2133,-.6127,-.4844;-3.4879,.164,-.0294;-1.0331,.2717,.012;-3.0693,1.6099,-.3185;-1.6126,1.7022,.1363;-2.2066,-2.0272,.0889;.2268,.2227,-.8634;-3.7391,.0004,1.4737;-4.7494,-.2357,-.7846;1.3726,.9685,-.2355;-.1271,-3.4143,.4217;2.0794,.4116,.8287;1.7565,2.2266,-.6887;3.137,1.0807,1.4231;2.8112,2.9155,-.1054;.2962,-3.9169,-1.5664;3.4948,2.3335,.9481;-.7547,-.0852,1.0081;-3.7196,2.3286,.1833;-3.1511,1.8207,-1.3899;-1.0548,2.4202,-.4665;-1.5459,2.0517,1.167;-3.0981,-2.5795,-.2143;-2.1711,-2.0134,1.1745;.0194,.6532,-1.8456;.5445,-.8079,-1.0355;-4.111,-.9953,1.7234;-2.8536,.1858,2.0845;-4.5034,.7103,1.7943;-4.674,-.052,-1.8562;-5.0015,-1.2891,-.641;-5.5979,.3455,-.4183;-2.1389,.0414,-2.3483;-.1109,-3.3301,1.4971;1.8097,-.57,1.2011;1.2319,2.682,-1.5201;3.6775,.6269,2.2432;3.0945,3.8914,-.4767;.737,-4.3163,-2.4657;-1.3131,-2.7603,-2.3534; 0.000000 8.822248 0.000000 8.622704 2.800198 0.000000 9.056289 2.759770 1.335644 0.000000 8.590618 4.671254 2.186432 2.172550 0.000000 8.278068 1.415723 2.497653 3.114003 4.560089 0.000000 9.002101 2.459498 3.861386 4.552656 5.998587 1.560323 0.000000 6.744806 2.473837 3.104880 3.782655 4.722612 1.556101 2.457497 0.000000 8.288863 3.006948 4.865090 5.430899 6.853248 2.387458 1.532762 2.458906 0.000000 6.778464 3.273262 4.575423 5.214013 6.270978 2.470787 2.431124 1.548412 1.528903 0.000000 8.888406 2.324443 1.458197 2.467005 3.611074 1.526280 2.541040 2.582245 3.760124 3.776707 0.000000 6.024896 2.825222 3.340469 3.591674 4.383515 2.606826 3.807559 1.534884 3.617398 2.563507 3.448179 0.000000 9.133151 3.783485 4.286200 5.293034 6.320628 2.556937 1.532753 3.087549 2.500245 3.034332 2.894367 4.608656 0.000000 10.455171 2.836379 4.535502 4.989080 6.712887 2.581399 1.523575 3.834390 2.538863 3.800378 3.230770 4.997819 2.485156 0.000000 4.520440 4.314988 4.493348 4.837327 5.110991 3.926997 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7.959080 6.572739 5.519380 4.790830 7.970522 6.550494 8.213209 9.335379 9.383011 9.677974 7.513311 5.657308 2.468469 4.954426 0.000000 2.873243 7.222806 7.892040 8.037589 8.268379 6.986180 7.619176 5.536033 6.609576 5.246413 8.001822 4.695640 8.163087 8.907626 3.416063 8.043531 3.869157 2.158080 3.405587 1.083053 8.241933 2.152619 5.777888 7.061382 6.686089 4.426928 5.260401 8.979345 8.147538 4.705861 5.406051 9.022230 7.514053 8.632865 8.836451 9.657255 9.413213 6.786538 8.214037 4.954245 2.470074 4.297736 0.000000 9.458186 4.545273 3.194271 2.117278 2.160216 5.106764 6.616264 5.443233 7.305819 6.881657 4.548381 4.688189 7.403130 7.035367 5.635746 3.168396 5.885181 6.660715 7.057411 7.724511 1.078821 7.882597 5.671289 8.378030 7.256754 7.105812 7.620652 4.810771 5.238109 4.814052 3.666520 7.270341 7.392377 8.452884 6.813575 6.800894 8.128611 5.141159 4.193082 5.398279 6.822866 7.491111 8.578358 0.000000 9.388243 2.060367 2.055501 1.021824 3.191464 2.895668 4.251438 3.734968 5.010449 4.976327 2.682630 3.510892 5.277518 4.488007 4.925715 3.101895 5.574811 5.908407 6.940603 7.216179 2.158247 7.643753 4.260088 6.063385 4.885581 5.327503 5.848999 2.789136 3.692796 3.452775 2.890472 5.240342 5.518882 6.238415 4.202450 4.350534 5.579613 2.777056 4.084484 5.217029 5.837500 7.585931 8.027490 2.612260 0.000000 C17H23ClN3O(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 0 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s4;/rC:-6.1408,-.1861,.4585;2.5416,-.2547,-1.4191;2.3186,1.8576,.4066;2.486,2.3848,-.8291;1.4754,3.8948,.3975;2.1603,-.5971,-.0691;2.7162,-2.0115,.33;.6116,-.7292,.0919;1.6648,-2.9311,-.3272;.3079,-2.2481,-.0793;2.7928,.5133,.7756;-.2202,.1641,-.852;2.6994,-2.2128,1.8594;4.1308,-2.2738,-.1927;-1.6999,.0901,-.5478;1.7131,2.8014,1.1288;-2.227,.7479,.5705;-2.573,-.6476,-1.3523;-3.5811,.6717,.886;-3.9328,-.739,-1.0549;1.9557,3.6064,-.8128;-4.4194,-.078,.0662;.3762,-.4347,1.118;1.7135,-3.9459,.0745;1.8636,-3.0084,-1.4023;-.3857,-2.4273,-.9026;-.1683,-2.6396,.8216;3.8766,.5114,.6531;2.5482,.4048,1.8284;-.0456,-.1395,-1.8875;.0957,1.2063,-.7706;3.4628,-1.6071,2.355;1.7315,-1.976,2.308;2.9196,-3.2596,2.0849;4.1867,-2.1763,-1.2784;4.8593,-1.5866,.2487;4.4358,-3.2909,.071;2.1649,-.8807,-2.0489;1.4697,2.6578,2.1699;-1.574,1.3354,1.2077;-2.1932,-1.1607,-2.2292;-3.9772,1.1878,1.7518;-4.5981,-1.3143,-1.6869;1.9372,4.2425,-1.684;2.8078,1.7814,-1.5884; 0.3829851 0.1471979 0.1186299 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= 646 646 646 646 646 MxSgAt= 45 MxSgA2= 45. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 630 RedAO= T EigKep= 1.13D-06 NBF= 630 NBsUse= 628 1.00D-06 EigRej= 8.77D-07 NBFU= 628 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= 646 644 644 645 646 MxSgAt= 45 MxSgA2= 45. 1 5.41594551e+00 1.71217761e+00 -6.12551246e-01 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 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011681418 0.007463973 0.006598514 0.000697137 -0.002759922 -0.013804805 -0.006705009 0.005874628 0.006463801 -0.006167737 0.001741956 -0.015377433 0.012411448 -0.007940218 0.004155215 -0.000382656 -0.000553267 0.009977235 -0.003919881 0.000742145 -0.000029162 0.003156065 -0.000204644 0.002609367 -0.001968221 0.005139198 -0.001626042 0.002214603 0.005549259 0.000891183 -0.006312143 -0.000321421 0.004503153 0.001529877 -0.002648223 -0.002735084 -0.001070507 -0.001034157 0.006401097 -0.004090797 -0.001372047 -0.002342749 -0.000256065 -0.001147106 -0.001487561 0.001821076 0.001110568 0.015782732 -0.001159970 -0.004559354 0.001688309 -0.002121576 0.002009321 -0.003890966 0.001918449 -0.002880267 0.004099522 0.000310883 0.004491533 -0.002738412 0.007251481 -0.006327890 -0.012371279 -0.005824972 -0.003639935 -0.003004441 -0.000229888 -0.000332943 -0.000513719 -0.000773725 0.000273014 0.000598726 0.000210874 -0.000856061 -0.001278217 0.000670311 -0.000066416 -0.000244412 -0.000069527 0.000001965 0.001067747 0.000306911 0.000844112 -0.001677900 0.000252084 0.000447743 0.000040356 -0.001295072 -0.000083221 -0.000432974 -0.001180348 -0.001703766 0.000280076 -0.000348476 -0.001545554 -0.000411553 0.000956786 0.000393139 -0.000106696 -0.001119227 0.001208042 -0.000074448 0.001822124 -0.000078405 -0.001316844 0.000484717 -0.001507962 0.000401033 -0.001012369 0.001390997 0.001090881 -0.000846292 -0.000164532 -0.000660541 -0.000150065 0.000175518 0.000003621 -0.000330889 -0.000881614 0.000215710 -0.000542475 0.000332614 -0.000713934 0.000896026 0.000129524 0.000795426 0.000748940 0.000943143 0.000118359 0.000109319 -0.000029770 -0.000570963 -0.001572641 0.002376306 -0.000371926 0.015782732 0.003969309 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1361.51088269230 -1361.51088496394 -0.000002271633 -1361.51088497144 -0.000000007502 -1361.51088498249 -0.000000011055 -1361.51088498291 -0.000000000419 -1361.51088498308 -0.000000000169 -1361.51088498321 -0.000000000124 -1361.51088498313 0.000000000080 -1361.51088498320 -0.000000000073 -1361.51088498 9 1.356319993517e+03 -7.155919834009e+03 2.442789511313e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414714807 LenY= 1414289051 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) PT109127.100S 2024-12-23T22:29:32.000 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 44 45 Cl O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.330407 -0.274625 0.249472 -0.130394 -0.135814 0.616492 0.277994 0.045382 -0.536605 -0.594064 -0.645100 -0.647331 -0.685652 -0.449823 0.713219 -0.091556 -0.839120 -0.295004 -0.659250 -0.593055 0.071642 0.775482 0.193974 0.176615 0.166224 0.167697 0.182828 0.254294 0.227496 0.157883 0.172975 0.159534 0.174454 0.168890 0.165306 0.155717 0.162131 0.292450 0.228438 0.161642 0.151062 0.175611 0.175753 0.217180 0.409148 1.00000 -101.56226 -19.15235 -14.47411 -14.46147 -14.36667 -10.30179 -10.29995 -10.25914 -10.25322 -10.24504 -10.19676 -10.19631 -10.19401 -10.19335 -10.19040 -10.18966 -10.18884 -10.18398 -10.16953 -10.16931 -10.16555 -10.16142 -9.47681 -7.24123 -7.23175 -7.23143 -1.17060 -1.05673 -0.97697 -0.93454 -0.90172 -0.86485 -0.85096 -0.79909 -0.79686 -0.76777 -0.75676 -0.71837 -0.71564 -0.69580 -0.69251 -0.68466 -0.64821 -0.63196 -0.62042 -0.59848 -0.58823 -0.56817 -0.55460 -0.54097 -0.52360 -0.51989 -0.50974 -0.49134 -0.48965 -0.48521 -0.47299 -0.46766 -0.45868 -0.44435 -0.44105 -0.43095 -0.42750 -0.42539 -0.41739 -0.40474 -0.39696 -0.39289 -0.38433 -0.37745 -0.37193 -0.36418 -0.36074 -0.35760 -0.35051 -0.34909 -0.34109 -0.33636 -0.32992 -0.32741 -0.32571 -0.31860 -0.29636 -0.27511 -0.25310 -0.07631 -0.03370 -0.02980 -0.02012 -0.01358 0.00165 0.00258 0.00401 0.00470 0.01704 0.02254 0.02410 0.02593 0.03130 0.03489 0.03951 0.04274 0.04526 0.04964 0.05209 0.05584 0.05755 0.06093 0.06551 0.06808 0.06947 0.07351 0.07850 0.07989 0.08758 0.09210 0.09450 0.09907 0.10128 0.10411 0.10829 0.11345 0.11441 0.11591 0.11789 0.12179 0.12446 0.12602 0.12677 0.12926 0.13430 0.13715 0.13833 0.14202 0.14361 0.14745 0.14977 0.15732 0.15900 0.16093 0.16243 0.16575 0.16884 0.16995 0.17331 0.17704 0.17783 0.18126 0.18222 0.18631 0.19014 0.19083 0.19387 0.19591 0.19874 0.20368 0.20492 0.20799 0.21187 0.21267 0.21597 0.21777 0.22055 0.22195 0.22290 0.22728 0.22908 0.23099 0.23566 0.23868 0.24225 0.24307 0.24534 0.24693 0.24783 0.24992 0.25434 0.25902 0.26015 0.26191 0.26923 0.27075 0.27416 0.27857 0.28226 0.28604 0.28973 0.29130 0.29546 0.29650 0.29944 0.30172 0.30564 0.30903 0.31557 0.31589 0.32208 0.32323 0.32962 0.33139 0.33258 0.33525 0.34488 0.34919 0.35662 0.35949 0.36433 0.37133 0.37434 0.38470 0.39092 0.39595 0.40124 0.40582 0.41116 0.41662 0.42010 0.42334 0.42941 0.43649 0.44563 0.44973 0.45682 0.45929 0.47593 0.47861 0.48805 0.49938 0.50570 0.51306 0.52197 0.52666 0.52966 0.53322 0.53622 0.54451 0.54697 0.55495 0.56185 0.56892 0.57199 0.57778 0.58564 0.58780 0.59396 0.59772 0.60609 0.61361 0.61771 0.62434 0.62908 0.63423 0.63741 0.64328 0.64826 0.65336 0.65674 0.66259 0.66374 0.67115 0.67274 0.67525 0.68152 0.68483 0.69405 0.69811 0.69832 0.70352 0.70599 0.71153 0.71685 0.72032 0.72292 0.72886 0.73287 0.74296 0.74479 0.74823 0.75028 0.75625 0.76227 0.77150 0.77552 0.78213 0.78349 0.78706 0.79714 0.80257 0.81259 0.81670 0.82482 0.83513 0.83957 0.84166 0.85196 0.85515 0.85738 0.85901 0.86491 0.87307 0.87560 0.88602 0.88898 0.90352 0.90803 0.91251 0.92346 0.93117 0.93430 0.94172 0.95210 0.96227 0.96682 0.97086 0.98385 1.00193 1.00696 1.01261 1.01922 1.02227 1.03325 1.04976 1.06761 1.07295 1.08792 1.08914 1.09868 1.10860 1.11514 1.12964 1.13583 1.14597 1.15617 1.16901 1.17213 1.17818 1.18668 1.20242 1.21053 1.22578 1.24107 1.25863 1.27494 1.28292 1.28902 1.30128 1.30325 1.31323 1.31814 1.33166 1.34023 1.35192 1.36014 1.37202 1.38977 1.40727 1.41729 1.43578 1.45081 1.45515 1.46093 1.46704 1.48127 1.49580 1.49916 1.50507 1.51631 1.51687 1.52779 1.53847 1.55292 1.55980 1.56084 1.56589 1.57311 1.58599 1.59074 1.59929 1.60076 1.61066 1.61288 1.61449 1.62582 1.63310 1.63845 1.64694 1.66016 1.66150 1.67087 1.67232 1.68414 1.69140 1.69841 1.70156 1.70749 1.71371 1.72005 1.72388 1.73277 1.74016 1.75102 1.75531 1.75910 1.77287 1.77472 1.78068 1.78858 1.79171 1.79987 1.81322 1.82193 1.82800 1.84347 1.85408 1.85719 1.87244 1.88372 1.89039 1.90002 1.90685 1.91095 1.91527 1.92278 1.93327 1.94528 1.94930 1.95798 1.96442 1.97951 1.98817 1.99844 2.01764 2.01774 2.03086 2.04140 2.05915 2.06671 2.06907 2.07571 2.08679 2.09333 2.10305 2.11997 2.12462 2.13085 2.14572 2.15544 2.17798 2.19256 2.20119 2.21418 2.22373 2.23805 2.25017 2.27055 2.27229 2.27569 2.28219 2.29089 2.29923 2.30419 2.32018 2.33300 2.34180 2.36080 2.37009 2.39494 2.40343 2.41296 2.41965 2.42866 2.43387 2.43915 2.45629 2.46068 2.47362 2.48398 2.49658 2.50999 2.53109 2.53180 2.53309 2.53875 2.55453 2.56671 2.57029 2.57717 2.58944 2.61097 2.61858 2.62067 2.62440 2.63529 2.63865 2.64327 2.65154 2.65722 2.67453 2.67605 2.68809 2.68976 2.70157 2.70936 2.72541 2.74211 2.75264 2.75893 2.76635 2.76948 2.77818 2.79060 2.80496 2.81069 2.81715 2.81922 2.83002 2.84487 2.85644 2.85939 2.86610 2.87353 2.89582 2.89897 2.90587 2.91446 2.92695 2.93614 2.94780 2.94818 2.95830 2.98197 3.00465 3.01186 3.02696 3.04410 3.06318 3.07825 3.09064 3.10480 3.11723 3.12544 3.13175 3.14634 3.16397 3.18507 3.20465 3.22706 3.24676 3.25404 3.26289 3.28949 3.31814 3.32979 3.36313 3.38983 3.41243 3.45694 3.49090 3.50004 3.50228 3.59958 3.60110 3.66551 3.67319 3.68027 3.69654 3.73674 3.77716 3.78286 3.79869 3.80593 3.81168 3.83113 3.84488 3.84877 3.86914 3.88881 3.89804 3.93722 3.96685 3.99013 4.04037 4.09653 4.12310 4.14742 4.15199 4.18242 4.24590 4.29510 4.33854 4.34228 4.38883 4.41858 4.45257 4.74118 4.82347 4.83406 5.11706 5.21638 5.42895 5.47257 5.67398 9.77108 23.56146 23.75077 23.80400 23.83442 23.88369 23.89581 23.90868 23.91812 23.93191 23.95626 23.96014 23.98075 23.99552 24.00391 24.06428 24.08959 24.16881 25.82556 26.11555 26.57294 35.44418 35.48874 35.63478 49.98381 215.76269 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 44 45 Cl O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.340815 -0.289385 0.234493 -0.124106 -0.145004 0.652812 0.287420 -0.015529 -0.550683 -0.583418 -0.627372 -0.524033 -0.686217 -0.446537 0.619741 -0.078721 -0.756541 -0.359148 -0.713003 -0.570799 0.056727 0.761074 0.195119 0.177574 0.166751 0.170457 0.182786 0.255807 0.229728 0.157272 0.170473 0.159432 0.173365 0.169318 0.165667 0.156029 0.163144 0.292589 0.230993 0.162799 0.153404 0.178706 0.177690 0.221933 0.406374 1.00000 5.42715984e+00 1.60441785e+00 -5.51483603e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 13.7945 4.0780 -1.4017 14.4528 -129.1771 -119.6096 -117.0562 14.0273 1.0794 -1.4847 -7.2295 2.3380 4.8914 14.0273 1.0794 -1.4847 205.1962 14.4009 -15.1440 63.4590 35.9899 -11.2328 30.5036 27.6193 -40.6547 -31.4829 -8613.2105 -2997.6518 -754.4091 151.3628 56.4294 110.3965 -198.3191 -47.3589 31.5060 -1725.2551 -1396.9065 -522.3862 12.5174 -82.0963 72.3241 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1361.510885 2.322E-9 7.081E-6 -12.3695808,8.6693938,3.700187,1.3302605,-2.7260174,1.7505872 C01 [X(C17H23Cl1N3O1)] -3.5572858 -4.0404104 -1.8311626 0.000021073 0.000005479 0.000015335 -0.000001427 0.000005719 -0.000009838 0.000004066 -0.000001185 0.000015699 0.000004788 -0.000020352 -0.000009628 0.000001856 0.000000359 0.000007879 0.000000933 0.000005637 0.000019233 0.000010045 0.000000879 -0.000012303 -0.000011251 -0.000003352 -0.000005477 0.000005627 -0.000004359 0.000002975 0.000004641 -0.000002782 -0.000008706 -0.000004096 0.000016081 -0.000005397 -0.000000090 -0.000000367 0.000000198 0.000005007 0.000008725 -0.000004190 0.000002242 0.000003232 -0.000000743 0.000001910 -0.000003384 0.000003427 -0.000015038 -0.000001292 -0.000003287 -0.000002331 -0.000006448 -0.000003204 0.000000223 -0.000003857 0.000000622 0.000011644 -0.000000897 0.000013644 0.000016186 0.000006226 0.000007502 -0.000010836 0.000009010 -0.000002616 -0.000027752 -0.000023521 -0.000010818 0.000002005 -0.000001676 0.000001603 0.000001012 0.000006830 -0.000007691 0.000000773 0.000003064 -0.000002938 0.000003800 0.000002017 0.000004264 -0.000001283 0.000001323 0.000001209 -0.000001562 0.000001524 -0.000001811 -0.000004039 -0.000001821 -0.000000261 0.000004581 -0.000002260 -0.000002803 -0.000002855 0.000000129 0.000004182 -0.000004286 0.000001087 -0.000005280 -0.000004999 0.000001914 -0.000000509 -0.000002243 0.000005887 -0.000000699 -0.000000220 0.000005860 -0.000004586 -0.000002137 0.000003645 -0.000005467 -0.000000574 0.000005635 -0.000005043 0.000005414 -0.000003284 -0.000000740 -0.000004577 -0.000003098 0.000002289 -0.000004150 -0.000003425 0.000004743 0.000004147 -0.000002699 0.000001860 -0.000004290 -0.000005050 0.000004442 0.000001841 -0.000006327 0.000004028 -0.000001320 -0.000006488 0.000004384 -0.000002455 0.000007661 -0.000005484 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s4;/rC:4.8202,3.2568,1.6897;-2.2174,-.8184,-1.8852;-1.0599,-2.8352,-.324;-.7804,-3.0953,-1.6229;.7605,-4.0761,-.4107;-2.2297,-.6235,-.4545;-3.5098,.17,-.0067;-1.0359,.2595,.0319;-3.0764,1.618,-.32;-1.602,1.7092,.1124;-2.2306,-2.0506,.1026;.2427,.1563,-.8259;-3.7652,.0199,1.5073;-4.7721,-.2405,-.7692;1.3965,.925,-.2214;-.1139,-3.4524,.3852;2.0793,.4189,.8916;1.7976,2.1611,-.7362;3.1266,1.1215,1.4818;2.8433,2.883,-.1606;.3293,-3.8312,-1.6488;3.4939,2.3525,.9466;-.7851,-.079,1.0405;-3.7166,2.3456,.1844;-3.1722,1.8068,-1.3954;-1.0405,2.3943,-.5252;-1.5162,2.0896,1.132;-3.117,-2.5885,-.2358;-2.1968,-2.0571,1.1883;.0383,.5362,-1.8302;.5458,-.8869,-.9379;-4.1159,-.9843,1.7603;-2.8795,.234,2.1103;-4.547,.7218,1.8096;-4.6523,-.1194,-1.8472;-5.0435,-1.2822,-.5717;-5.6118,.3845,-.4505;-2.1844,.0292,-2.3444;-.0991,-3.4281,1.4636;1.7954,-.5427,1.3067;1.2915,2.5731,-1.6025;3.6491,.7178,2.3403;3.1435,3.8398,-.5696;.7848,-4.1619,-2.5691;-1.3004,-2.6034,-2.3522; Gaussian 16 GINC-HAMILTON07 APULGAR Optimization metconazole_cis CONF49 octanol EM64L-G16RevC.01 129 C1[X(C17H23ClN3O)] 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 0 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s4;/rC:4.8202,3.2568,1.6897;-2.2174,-.8184,-1.8852;-1.0599,-2.8352,-.324;-.7804,-3.0953,-1.6229;.7605,-4.0761,-.4107;-2.2297,-.6235,-.4545;-3.5098,.17,-.0067;-1.0359,.2595,.0319;-3.0764,1.618,-.32;-1.602,1.7092,.1124;-2.2306,-2.0506,.1026;.2427,.1563,-.8259;-3.7652,.0199,1.5073;-4.7721,-.2405,-.7692;1.3965,.925,-.2214;-.1139,-3.4524,.3852;2.0793,.4189,.8916;1.7976,2.1611,-.7362;3.1266,1.1215,1.4818;2.8433,2.883,-.1606;.3293,-3.8312,-1.6488;3.4939,2.3525,.9466;-.7851,-.079,1.0405;-3.7166,2.3456,.1844;-3.1722,1.8068,-1.3954;-1.0405,2.3943,-.5252;-1.5162,2.0896,1.132;-3.117,-2.5885,-.2358;-2.1968,-2.0571,1.1883;.0383,.5362,-1.8302;.5458,-.8869,-.9379;-4.1159,-.9843,1.7603;-2.8795,.234,2.1103;-4.547,.7218,1.8096;-4.6523,-.1194,-1.8472;-5.0435,-1.2822,-.5717;-5.6118,.3845,-.4505;-2.1844,.0292,-2.3444;-.0991,-3.4281,1.4636;1.7954,-.5427,1.3067;1.2915,2.5731,-1.6025;3.6491,.7178,2.3403;3.1435,3.8398,-.5696;.7848,-4.1619,-2.5691;-1.3004,-2.6034,-2.3522; Optimization metconazole_cis CONF49 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 44 45 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 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 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 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 R46 R47 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 6 38 4 11 16 21 45 16 21 7 8 11 9 13 14 10 12 23 10 24 25 26 27 28 29 15 30 31 32 33 34 35 36 37 17 18 39 19 40 20 41 22 42 22 43 44 1.7689 1.444 0.9646 1.3539 1.4725 1.3337 1.3318 1.0218 1.3368 1.3337 1.5712 1.5626 1.5319 1.5437 1.5426 1.5308 1.5584 1.5431 1.0931 1.5392 1.0925 1.096 1.0914 1.0917 1.0907 1.0863 1.5125 1.0931 1.0921 1.0934 1.0927 1.0933 1.0914 1.0944 1.0942 1.4004 1.3978 1.0787 1.3924 1.0852 1.3949 1.0846 1.3917 1.083 1.3894 1.0831 1.0788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 6 4 4 11 3 3 21 16 2 2 2 7 7 8 6 6 6 9 9 13 6 6 6 10 10 12 7 7 7 10 10 24 8 8 8 9 9 26 3 3 3 6 6 28 8 8 8 15 15 30 7 7 7 32 32 33 7 7 7 35 35 36 12 12 17 3 3 5 15 15 19 15 15 20 17 17 22 18 18 22 4 4 5 1 1 19 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 38 11 16 16 21 45 45 21 7 8 11 8 11 11 9 13 14 13 14 14 10 12 23 12 23 23 10 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 5 39 39 19 40 40 20 41 41 22 42 42 22 43 43 5 44 44 19 20 20 110.6967 122.983 105.9535 131.0342 107.2632 119.1583 132.5413 104.8037 110.9473 112.216 103.5652 104.3799 111.4932 114.4378 100.7869 111.4328 113.2305 109.6925 112.4535 109.0416 105.322 114.9759 106.7047 113.078 108.8922 107.5828 105.5143 111.4964 109.6437 113.0896 110.4365 106.6845 106.1626 111.5193 110.1132 111.464 110.9989 106.6451 112.9942 107.0655 105.1648 110.312 111.6539 109.4125 112.0838 109.4254 110.5456 109.4602 108.3443 106.8348 111.6895 112.854 109.1051 108.1947 107.2351 107.5293 111.8248 111.7062 109.5469 108.1214 107.971 107.5051 120.3914 121.4124 118.1878 111.3015 122.0623 126.6356 121.4172 119.78 118.8023 121.3848 119.7484 118.8667 118.8029 120.7139 120.483 118.8306 120.6071 120.5622 110.6632 122.5324 126.8043 119.2422 119.3823 121.3752 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 38 38 38 11 11 16 16 4 4 4 16 16 16 4 4 11 11 3 3 45 45 21 21 16 16 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 7 7 7 8 8 8 6 6 6 13 13 13 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 9 9 9 13 13 13 6 6 6 12 12 12 23 23 23 6 6 6 10 10 10 23 23 23 7 7 7 24 24 24 25 25 25 8 8 30 30 31 31 12 12 18 18 12 12 17 17 15 15 40 40 15 15 41 41 17 17 42 42 18 18 43 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 4 4 4 4 11 11 11 11 11 11 16 16 16 16 21 21 21 21 16 16 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 7 8 11 21 45 21 45 6 28 29 6 28 29 5 39 5 39 5 44 5 44 3 39 4 44 9 13 14 9 13 14 9 13 14 10 12 23 10 12 23 10 12 23 3 28 29 3 28 29 3 28 29 10 24 25 10 24 25 10 24 25 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 9 26 27 9 26 27 9 26 27 15 30 31 15 30 31 15 30 31 8 26 27 8 26 27 8 26 27 17 18 17 18 17 18 19 40 19 40 20 41 20 41 22 42 22 42 22 43 22 43 1 20 1 20 1 19 1 19 62.2654 -54.0682 -178.0028 -179.4255 10.7925 -1.198 -170.9801 -60.2955 61.3546 177.6769 121.9641 -116.3858 -0.0634 0.8175 -178.9127 178.8462 -0.884 1.1923 -178.7331 169.055 -10.8704 -0.1062 179.6088 -0.6781 179.2433 -80.9789 162.706 39.3449 40.0919 -76.2233 160.4156 164.1449 47.8298 -75.5313 95.1372 -30.0309 -149.2215 -25.0866 -150.2547 90.5547 -147.225 87.607 -31.5836 59.2628 -60.5394 177.572 178.6208 58.8186 -63.07 -63.2077 176.9901 55.1015 -40.4325 -163.577 78.5047 77.1664 -45.9782 -163.8964 -161.3097 75.5458 -42.3725 -71.7009 50.46 169.9252 177.564 -60.275 59.1901 54.0138 176.1747 -64.3601 -57.2453 64.0892 -176.9064 56.193 177.5275 -63.468 178.0872 -60.5783 58.4262 0.0647 -121.5226 120.2939 126.4078 4.8206 -113.363 -114.0626 124.3502 6.1666 -174.2322 64.1458 -53.2495 64.7484 -56.8735 -174.2688 -55.5314 -177.1533 65.4514 25.6037 147.2263 -94.0489 147.7282 -90.6493 28.0756 -92.8047 28.8178 147.5427 75.2266 -103.7023 -163.1715 17.8996 -47.0189 134.0523 -178.6717 1.597 0.2911 -179.4402 178.6057 -1.5333 -0.346 179.515 0.0457 -179.7924 179.7795 -0.0586 0.0625 -179.9841 -179.7997 0.1538 179.8498 -0.3435 -0.3118 179.495 -179.903 0.2905 0.1435 -179.6629 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00149 0.00238 0.00286 0.00392 0.00440 0.00483 0.00530 0.00727 0.00794 0.01090 0.01465 0.01538 0.01722 0.01757 0.02062 0.02091 0.02236 0.02353 0.02505 0.02582 0.02598 0.02863 0.02878 0.02915 0.03852 0.04014 0.04097 0.04160 0.04271 0.04343 0.04379 0.04486 0.04588 0.04611 0.04704 0.04834 0.04945 0.04970 0.05087 0.05245 0.05675 0.06010 0.06374 0.06428 0.06848 0.07200 0.07458 0.08132 0.08457 0.09149 0.09576 0.10111 0.10886 0.11202 0.11498 0.11666 0.11761 0.11867 0.12175 0.12349 0.12552 0.12620 0.13313 0.14670 0.14849 0.15161 0.15205 0.15393 0.16177 0.17329 0.17839 0.17991 0.18638 0.18902 0.19296 0.19512 0.20372 0.20793 0.21534 0.22696 0.24243 0.24796 0.24955 0.25560 0.25956 0.26167 0.26413 0.27030 0.28010 0.28517 0.29353 0.31190 0.31391 0.32164 0.32466 0.32912 0.33007 0.33134 0.33227 0.33347 0.33412 0.33556 0.33597 0.34036 0.34195 0.34267 0.34355 0.34781 0.35161 0.35423 0.35711 0.35835 0.35936 0.36063 0.37390 0.37500 0.38827 0.40741 0.41475 0.41790 0.43346 0.46190 0.46288 0.47326 0.49950 0.50249 0.52507 0.56675 0.58900 Angle between quadratic step and forces= 77.55 degrees. 1 2 0.00026112 0.00000004 0.00000003 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 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 3.34277 2.72877 1.82280 2.55841 2.78254 2.52036 2.51673 1.93097 2.52618 2.52031 2.96923 2.95282 2.89483 2.91712 2.91517 2.89270 2.94494 2.91600 2.06572 2.90870 2.06453 2.07106 2.06238 2.06292 2.06107 2.05277 2.85818 2.06557 2.06371 2.06614 2.06495 2.06601 2.06248 2.06816 2.06767 2.64642 2.64144 2.03853 2.63125 2.05068 2.63606 2.04966 2.62985 2.04667 2.62560 2.04667 2.03868 1.93202 2.14646 1.84924 2.28698 1.87210 2.07970 2.31328 1.82917 1.93640 1.95854 1.80755 1.82177 1.94592 1.99732 1.75906 1.94487 1.97625 1.91449 1.96268 1.90314 1.83822 2.00671 1.86235 1.97358 1.90053 1.87767 1.84157 1.94598 1.91364 1.97379 1.92748 1.86200 1.85289 1.94638 1.92184 1.94541 1.93730 1.86131 1.97212 1.86865 1.83547 1.92531 1.94873 1.90961 1.95623 1.90983 1.92939 1.91044 1.89096 1.86462 1.94935 1.96967 1.90424 1.88835 1.87160 1.87674 1.95171 1.94964 1.91195 1.88707 1.88445 1.87632 2.10123 2.11905 2.06277 1.94258 2.13039 2.21021 2.11913 2.09055 2.07349 2.11856 2.09000 2.07461 2.07350 2.10686 2.10282 2.07399 2.10499 2.10421 1.93144 2.13859 2.21315 2.08117 2.08361 2.11840 1.08674 -0.94367 -3.10673 -3.13157 0.18836 -0.02091 -2.98417 -1.05236 1.07084 3.10105 2.12868 -2.03131 -0.00111 0.01427 -3.12262 3.12146 -0.01543 0.02081 -3.11948 2.95057 -0.18972 -0.00185 3.13477 -0.01184 3.12839 -1.41335 2.83976 0.68670 0.69973 -1.33035 2.79978 2.86487 0.83479 -1.31827 1.66046 -0.52414 -2.60441 -0.43784 -2.62244 1.58048 -2.56956 1.52903 -0.55124 1.03433 -1.05661 3.09922 3.11752 1.02658 -1.10078 -1.10318 3.08906 0.96170 -0.70568 -2.85496 1.37017 1.34681 -0.80247 -2.86053 -2.81539 1.31852 -0.73954 -1.25142 0.88069 2.96575 3.09908 -1.05200 1.03306 0.94272 3.07483 -1.12330 -0.99912 1.11857 -3.08760 0.98075 3.09844 -1.10773 3.10821 -1.05729 1.01973 0.00113 -2.12097 2.09952 2.20623 0.08413 -1.97856 -1.99077 2.17032 0.10763 -3.04093 1.11956 -0.92938 1.13007 -0.99263 -3.04156 -0.96921 -3.09191 1.14234 0.44687 2.56958 -1.64146 2.57834 -1.58213 0.49001 -1.61975 0.50297 2.57511 1.31295 -1.80995 -2.84788 0.31241 -0.82063 2.33965 -3.11841 0.02787 0.00508 -3.13182 3.11726 -0.02676 -0.00604 3.13313 0.00080 -3.13797 3.13774 -0.00102 0.00109 -3.14131 -3.13810 0.00268 3.13897 -0.00600 -0.00544 3.13278 -3.13990 0.00507 0.00250 -3.13571 0.00002 0.00001 -0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00000 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 0.00000 0.00000 0.00000 -0.00000 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2.85819 2.06558 2.06370 2.06615 2.06495 2.06602 2.06249 2.06816 2.06768 2.64642 2.64145 2.03853 2.63127 2.05069 2.63608 2.04966 2.62984 2.04666 2.62559 2.04666 2.03868 1.93203 2.14645 1.84924 2.28698 1.87208 2.07966 2.31329 1.82916 1.93636 1.95855 1.80752 1.82179 1.94595 1.99732 1.75905 1.94485 1.97628 1.91452 1.96269 1.90311 1.83823 2.00669 1.86237 1.97362 1.90054 1.87761 1.84152 1.94603 1.91363 1.97381 1.92751 1.86196 1.85285 1.94644 1.92183 1.94548 1.93722 1.86130 1.97213 1.86862 1.83546 1.92532 1.94877 1.90959 1.95623 1.90989 1.92931 1.91044 1.89097 1.86463 1.94929 1.96973 1.90428 1.88835 1.87160 1.87673 1.95172 1.94966 1.91195 1.88707 1.88444 1.87631 2.10122 2.11905 2.06277 1.94259 2.13041 2.21018 2.11913 2.09055 2.07349 2.11856 2.09000 2.07462 2.07347 2.10686 2.10286 2.07395 2.10498 2.10425 1.93145 2.13862 2.21311 2.08114 2.08358 2.11845 1.08716 -0.94325 -3.10631 -3.13159 0.18862 -0.02098 -2.98396 -1.05244 1.07075 3.10091 2.12866 -2.03134 -0.00117 0.01434 -3.12254 3.12147 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0.00243 -3.13576 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000003 0.001119 0.000261 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.391874e-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 R46 R47 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 6 38 4 11 16 21 45 16 21 7 8 11 9 13 14 10 12 23 10 24 25 26 27 28 29 15 30 31 32 33 34 35 36 37 17 18 39 19 40 20 41 22 42 22 43 44 1.7689 1.444 0.9646 1.3539 1.4725 1.3337 1.3318 1.0218 1.3368 1.3337 1.5712 1.5626 1.5319 1.5437 1.5426 1.5308 1.5584 1.5431 1.0931 1.5392 1.0925 1.096 1.0914 1.0917 1.0907 1.0863 1.5125 1.0931 1.0921 1.0934 1.0927 1.0933 1.0914 1.0944 1.0942 1.4004 1.3978 1.0787 1.3924 1.0852 1.3949 1.0846 1.3917 1.083 1.3894 1.0831 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 6 4 4 11 3 3 21 16 2 2 2 7 7 8 6 6 6 9 9 13 6 6 6 10 10 12 7 7 7 10 10 24 8 8 8 9 9 26 3 3 3 6 6 28 8 8 8 15 15 30 7 7 7 32 32 33 7 7 7 35 35 36 12 12 17 3 3 5 15 15 19 15 15 20 17 17 22 18 18 22 4 4 5 1 1 19 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 38 11 16 16 21 45 45 21 7 8 11 8 11 11 9 13 14 13 14 14 10 12 23 12 23 23 10 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 5 39 39 19 40 40 20 41 41 22 42 42 22 43 43 5 44 44 19 20 20 110.6967 122.983 105.9535 131.0342 107.2632 119.1583 132.5413 104.8037 110.9473 112.216 103.5652 104.3799 111.4932 114.4378 100.7869 111.4328 113.2305 109.6925 112.4535 109.0416 105.322 114.9759 106.7047 113.078 108.8922 107.5828 105.5143 111.4964 109.6437 113.0896 110.4365 106.6845 106.1626 111.5193 110.1132 111.464 110.9989 106.6451 112.9942 107.0655 105.1648 110.312 111.6539 109.4125 112.0838 109.4254 110.5456 109.4602 108.3443 106.8348 111.6895 112.854 109.1051 108.1947 107.2351 107.5293 111.8248 111.7062 109.5469 108.1214 107.971 107.5051 120.3914 121.4124 118.1878 111.3015 122.0623 126.6356 121.4172 119.78 118.8023 121.3848 119.7484 118.8667 118.8029 120.7139 120.483 118.8306 120.6071 120.5622 110.6632 122.5324 126.8043 119.2422 119.3823 121.3752 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 38 38 38 11 11 16 16 4 4 4 16 16 16 4 4 11 11 3 3 45 45 21 21 16 16 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 7 7 7 8 8 8 6 6 6 13 13 13 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 9 9 9 13 13 13 6 6 6 12 12 12 23 23 23 6 6 6 10 10 10 23 23 23 7 7 7 24 24 24 25 25 25 8 8 30 30 31 31 12 12 18 18 12 12 17 17 15 15 40 40 15 15 41 41 17 17 42 42 18 18 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 6 6 4 4 4 4 11 11 11 11 11 11 16 16 16 16 21 21 21 21 16 16 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 7 8 11 21 45 21 45 6 28 29 6 28 29 5 39 5 39 5 44 5 44 3 39 4 44 9 13 14 9 13 14 9 13 14 10 12 23 10 12 23 10 12 23 3 28 29 3 28 29 3 28 29 10 24 25 10 24 25 10 24 25 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 9 26 27 9 26 27 9 26 27 15 30 31 15 30 31 15 30 31 8 26 27 8 26 27 8 26 27 17 18 17 18 17 18 19 40 19 40 20 41 20 41 22 42 22 42 22 43 22 43 1 20 1 20 1 19 1 62.2654 -54.0682 -178.0028 -179.4255 10.7925 -1.198 -170.9801 -60.2955 61.3546 177.6769 121.9641 -116.3858 -0.0634 0.8175 -178.9127 178.8462 -0.884 1.1923 -178.7331 169.055 -10.8704 -0.1062 179.6088 -0.6781 179.2433 -80.9789 162.706 39.3449 40.0919 -76.2233 160.4156 164.1449 47.8298 -75.5313 95.1372 -30.0309 -149.2215 -25.0866 -150.2547 90.5547 -147.225 87.607 -31.5836 59.2628 -60.5394 177.572 178.6208 58.8186 -63.07 -63.2077 176.9901 55.1015 -40.4325 -163.577 78.5047 77.1664 -45.9782 -163.8964 -161.3097 75.5458 -42.3725 -71.7009 50.46 169.9252 177.564 -60.275 59.1901 54.0138 176.1747 -64.3601 -57.2453 64.0892 -176.9064 56.193 177.5275 -63.468 178.0872 -60.5783 58.4262 0.0647 -121.5226 120.2939 126.4078 4.8206 -113.363 -114.0626 124.3502 6.1666 -174.2322 64.1458 -53.2495 64.7484 -56.8735 -174.2688 -55.5314 -177.1533 65.4514 25.6037 147.2263 -94.0489 147.7282 -90.6493 28.0756 -92.8047 28.8178 147.5427 75.2266 -103.7023 -163.1715 17.8996 -47.0189 134.0523 -178.6717 1.597 0.2911 -179.4402 178.6057 -1.5333 -0.346 179.515 0.0457 -179.7924 179.7795 -0.0586 0.0625 -179.9841 -179.7997 0.1538 179.8498 -0.3435 -0.3118 179.495 -179.903 0.2905 0.1435 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 652 A 630 A 630 993 652 85 85 1995.3622306968 45 45 45 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 -0.0569220838 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 8.883343 0.000000 8.702958 2.800816 0.000000 9.093350 2.705141 1.353851 0.000000 8.640823 4.653448 2.204812 2.192254 0.000000 8.327988 1.444004 2.505405 3.094413 4.567705 0.000000 9.044060 2.485211 3.890259 4.552350 6.035607 1.571249 0.000000 6.784189 2.496599 3.115208 3.749470 4.713909 1.562565 2.475869 0.000000 8.311490 3.020612 4.888547 5.402294 6.866879 2.399927 1.543674 2.476532 0.000000 6.791718 3.279939 4.597399 5.173959 6.271012 2.481356 2.454220 1.558397 1.539216 0.000000 8.966588 2.338691 1.472458 2.484253 3.648685 1.531879 2.565006 2.601692 3.788501 3.811977 0.000000 6.074089 2.850257 3.301106 3.500692 4.284131 2.618945 3.840911 1.543081 3.661848 2.587456 3.442236 0.000000 9.177123 3.821956 4.338638 5.330207 6.398279 2.572933 1.542642 3.111817 2.523402 3.078783 2.935142 4.639527 0.000000 10.501834 2.847144 4.550987 4.981189 6.741701 2.590248 1.530750 3.853697 2.555608 3.824643 3.239705 5.030766 2.502754 0.000000 4.561907 4.343696 4.492565 4.781842 5.044938 3.949936 4.968758 2.534487 4.527413 3.117345 4.702616 1.512486 5.518254 6.301611 0.000000 8.429657 4.064144 1.333716 2.145764 1.336796 3.631035 4.980744 3.841015 5.914690 5.378791 2.554503 3.823123 5.162173 5.774791 4.670183 0.000000 4.025265 5.263365 4.681994 5.181752 4.862141 4.633200 5.666355 3.235596 5.430277 3.978003 5.029507 2.528228 5.890402 7.080606 1.400424 4.478088 0.000000 4.027552 5.130082 5.770427 5.921354 6.331228 4.904399 5.715401 3.497796 4.921839 3.532971 5.887933 2.538737 6.368901 6.994989 1.397789 6.035098 2.400895 0.000000 2.733294 6.607411 6.036755 6.533403 6.016215 5.956903 6.867568 4.491292 6.478516 4.957915 6.376794 3.817594 6.979365 8.325361 2.435740 5.711677 1.392395 2.786846 0.000000 2.733357 6.502672 6.925210 7.142109 7.268400 6.173940 6.909859 4.686942 6.055455 4.605755 7.081874 3.826315 7.392640 8.253512 2.435274 7.012801 2.786109 1.394943 2.424989 0.000000 9.030679 3.951991 2.162581 1.331798 1.333693 4.273655 5.783145 4.628446 6.561926 6.126027 3.576386 4.072449 6.446403 6.300083 5.079153 2.115854 5.251628 6.236727 6.492657 7.322265 0.000000 1.768916 7.119798 7.018719 7.385810 7.116196 6.601449 7.397553 5.073038 6.731459 5.203629 7.271049 4.305236 7.645228 8.831387 2.792993 6.857634 2.396388 2.396989 1.391658 1.389410 7.415427 0.000000 6.554999 3.340357 3.087683 4.023908 4.524573 2.149067 2.929655 1.093130 3.159346 2.174098 2.618423 2.143626 3.018062 4.381478 2.712948 3.501366 2.911186 3.852959 4.115512 4.835415 4.749004 4.922450 0.000000 8.716279 4.067148 5.844414 6.441321 7.850938 3.381501 2.193735 3.400178 1.092501 2.209453 4.641239 4.635700 2.676064 2.951421 5.322332 6.829112 6.148619 5.593609 7.071925 6.590927 7.608053 7.250683 3.899451 0.000000 8.688980 2.836068 5.211301 5.459189 7.144538 2.771269 2.172904 2.999135 1.095955 2.179068 4.243749 3.835353 3.459744 2.672631 4.798863 6.338984 5.893649 5.025868 6.958672 6.234516 6.641655 7.086546 3.897203 1.755616 0.000000 6.324317 3.681861 5.233367 5.604308 6.717361 3.244452 3.363618 2.206221 2.188521 1.091362 4.644011 2.597235 4.146384 4.574528 2.861856 5.989236 3.955085 2.855498 4.797177 3.931356 6.472687 4.767417 2.938347 2.769017 2.376263 0.000000 6.467070 4.248765 5.155789 5.917321 6.751313 3.222944 2.992704 2.188681 2.182922 1.091652 4.325670 3.265716 3.079407 4.432249 3.416481 5.765284 3.972043 3.804833 4.755598 4.615769 6.796706 5.020392 2.290430 2.409449 3.034798 1.750801 0.000000 10.043554 2.581306 2.073712 2.764089 4.156717 2.167066 2.795750 3.537509 4.207615 4.570225 1.090671 4.378271 3.203471 2.921875 5.719831 3.185982 6.108754 6.852907 7.462999 8.091196 3.926471 8.337528 3.655701 4.988138 4.546021 5.405900 5.130165 0.000000 8.816237 3.313753 2.045721 3.314608 3.921587 2.180531 2.848126 2.837545 4.068827 3.961859 1.086277 3.860912 2.622112 3.709979 4.877685 2.632563 4.950101 6.119782 6.207082 7.185105 4.192519 7.203190 2.434616 4.764578 4.749314 4.907892 4.202580 1.776828 0.000000 6.531235 2.631757 3.852390 3.728436 4.879558 2.895128 4.006099 2.167432 3.626672 2.800076 3.946478 1.093053 5.086462 4.986908 2.141012 4.565082 3.404049 2.632911 4.566103 4.020294 4.380867 4.790614 3.049198 4.629472 3.480094 2.513855 3.688424 4.718251 4.564204 0.000000 6.507259 2.921822 2.598262 2.665574 3.239664 2.829613 4.293294 2.180945 4.447137 3.529322 3.185116 1.092066 5.038449 5.359700 2.126009 2.961029 2.721011 3.301190 4.068058 4.482689 3.036672 4.768208 2.517583 5.465951 4.613958 3.667795 4.170883 4.099318 3.662223 1.754648 0.000000 9.891723 4.113594 4.136383 5.198832 6.168667 2.931384 2.195872 3.744509 3.490059 4.036144 2.727576 5.194874 1.093352 2.716966 6.161172 4.898887 6.411325 7.148162 7.547637 8.190024 6.283821 8.348986 3.525932 3.705547 4.317262 5.108464 4.074625 2.748781 2.271845 5.697499 5.387188 0.000000 8.282454 4.184516 4.319320 5.424661 6.179150 2.781297 2.209793 2.778398 2.803787 2.792864 3.109871 4.286624 1.092726 3.478319 4.919239 4.920756 5.109721 5.804463 6.103772 6.702559 6.399408 6.816300 2.372524 2.978125 3.853488 3.872293 2.501844 3.677917 2.562242 4.912507 4.720245 1.770755 0.000000 9.704831 4.631519 5.418894 6.367043 7.491284 3.507920 2.163109 3.962539 2.738807 3.539516 3.995726 5.496018 1.093286 2.761669 6.284230 6.253429 6.696436 6.986154 7.690984 7.947828 7.514523 8.249778 3.922309 2.442848 3.652243 4.532496 3.393460 4.145714 3.692111 5.857265 6.006091 1.760409 1.763228 0.000000 10.660034 2.533572 4.754083 4.888509 6.856945 2.839498 2.185548 4.093053 2.799017 4.060577 3.660012 5.007994 3.472596 1.091420 6.349987 6.057218 7.287371 6.930852 8.551837 8.248823 6.215534 8.959670 4.826605 3.328514 2.470844 4.594746 4.857053 3.324230 4.358713 4.736265 5.332549 3.748296 4.350873 3.753827 0.000000 11.090917 3.150819 4.282873 4.750428 6.443541 2.892228 2.186358 4.336166 3.513399 4.610891 2.992965 5.484316 2.766119 1.094424 6.816784 5.470587 7.467925 7.660576 8.760461 8.928563 6.043577 9.402278 4.709681 3.936071 3.704283 5.435309 5.168525 2.351844 3.435405 5.542169 5.615254 2.527279 3.764965 3.151669 1.769746 0.000000 11.029774 3.876513 5.576955 6.068391 7.778491 3.529069 2.158973 4.602938 2.822511 4.260258 4.203335 5.870904 2.715823 1.094166 7.032841 6.756282 7.807398 7.624758 8.979787 8.821244 7.382689 9.420053 5.072964 2.800066 2.977742 4.994118 4.710153 3.887057 4.506577 5.818089 6.306321 2.999793 3.747818 2.521071 1.767852 1.765034 0.000000 8.703720 0.964582 3.681216 3.500585 5.409734 2.000025 2.691063 2.649307 2.723683 3.032758 3.211725 2.865772 4.163496 3.041477 4.258197 4.884593 5.366814 4.794535 6.636227 6.179845 4.658871 6.962077 3.664372 3.756094 2.244189 3.195589 4.096041 3.488349 4.102766 2.337056 3.204863 4.648316 4.513320 4.828839 2.521919 3.610703 3.931960 0.000000 8.302843 4.744650 2.114229 3.178250 2.161418 4.010488 5.171162 4.065202 6.124481 5.520545 2.879792 4.266833 5.032974 6.081375 4.901542 1.078743 4.457765 6.298817 5.577064 7.150146 3.167420 6.825768 3.444657 6.932402 6.709789 6.224234 5.706439 3.563743 2.521068 5.155889 3.555384 4.711202 4.643207 6.093035 6.529964 5.761508 6.970614 5.549949 0.000000 4.871564 5.134801 4.008353 4.661891 4.062706 4.394270 5.511614 3.206980 5.572198 4.247320 4.464492 2.728970 5.592539 6.894351 2.156010 3.600083 1.085175 3.388790 2.138300 3.871212 4.658188 3.375886 2.635245 6.323273 6.123554 4.474776 4.233929 5.540352 4.271355 3.753842 2.591969 5.945105 4.806553 6.486665 7.190184 7.130607 7.668968 5.431019 3.455264 0.000000 4.874143 4.888220 6.034357 6.035294 6.776073 4.892428 5.601309 3.666147 4.651426 3.472705 6.057287 2.746713 6.462198 6.736331 2.152855 6.498692 3.388502 1.084633 3.871416 2.140833 6.476424 3.375921 4.281571 5.322219 4.533764 2.575050 3.948988 6.924249 6.433928 2.402380 3.601311 7.294121 6.054250 7.011241 6.529828 7.487228 7.332959 4.370783 6.881062 4.292527 0.000000 2.870785 7.391199 6.472700 7.061665 6.236435 6.646072 7.553705 5.242879 7.288382 5.789712 6.873235 4.684392 7.493507 9.027922 3.417527 5.947452 2.156900 3.869879 1.083048 3.404687 6.901234 2.153809 4.688940 7.845493 7.853107 5.745767 5.479261 7.959080 6.572739 5.519380 4.790830 7.970522 6.550494 8.213209 9.335379 9.383011 9.677974 7.513311 5.657308 2.468469 4.954426 0.000000 2.873243 7.222806 7.892040 8.037589 8.268379 6.986180 7.619176 5.536033 6.609576 5.246413 8.001822 4.695640 8.163087 8.907626 3.416063 8.043531 3.869157 2.158080 3.405587 1.083053 8.241933 2.152619 5.777888 7.061382 6.686089 4.426928 5.260401 8.979345 8.147538 4.705861 5.406051 9.022230 7.514053 8.632865 8.836451 9.657255 9.413213 6.786538 8.214037 4.954245 2.470074 4.297736 0.000000 9.458186 4.545273 3.194271 2.117278 2.160216 5.106764 6.616264 5.443233 7.305819 6.881657 4.548381 4.688189 7.403130 7.035367 5.635746 3.168396 5.885181 6.660715 7.057411 7.724511 1.078821 7.882597 5.671289 8.378030 7.256754 7.105812 7.620652 4.810771 5.238109 4.814052 3.666520 7.270341 7.392377 8.452884 6.813575 6.800894 8.128611 5.141159 4.193082 5.398279 6.822866 7.491111 8.578358 0.000000 9.388243 2.060367 2.055501 1.021824 3.191464 2.895668 4.251438 3.734968 5.010449 4.976327 2.682630 3.510892 5.277518 4.488007 4.925715 3.101895 5.574811 5.908407 6.940603 7.216179 2.158247 7.643753 4.260088 6.063385 4.885581 5.327503 5.848999 2.789136 3.692796 3.452775 2.890472 5.240342 5.518882 6.238415 4.202450 4.350534 5.579613 2.777056 4.084484 5.217029 5.837500 7.585931 8.027490 2.612260 0.000000 C17H23ClN3O(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 0 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s4;/rC:-6.1408,-.1861,.4585;2.5416,-.2547,-1.4191;2.3186,1.8576,.4066;2.486,2.3848,-.8291;1.4754,3.8948,.3975;2.1603,-.5971,-.0691;2.7162,-2.0115,.33;.6116,-.7292,.0919;1.6648,-2.9311,-.3272;.3079,-2.2481,-.0793;2.7928,.5133,.7756;-.2202,.1641,-.852;2.6994,-2.2128,1.8594;4.1308,-2.2738,-.1927;-1.6999,.0901,-.5478;1.7131,2.8014,1.1288;-2.227,.7479,.5705;-2.573,-.6476,-1.3523;-3.5811,.6717,.886;-3.9328,-.739,-1.0549;1.9557,3.6064,-.8128;-4.4194,-.078,.0662;.3762,-.4347,1.118;1.7135,-3.9459,.0745;1.8636,-3.0084,-1.4023;-.3857,-2.4273,-.9026;-.1683,-2.6396,.8216;3.8766,.5114,.6531;2.5482,.4048,1.8284;-.0456,-.1395,-1.8875;.0957,1.2063,-.7706;3.4628,-1.6071,2.355;1.7315,-1.976,2.308;2.9196,-3.2596,2.0849;4.1867,-2.1763,-1.2784;4.8593,-1.5866,.2487;4.4358,-3.2909,.071;2.1649,-.8807,-2.0489;1.4697,2.6578,2.1699;-1.574,1.3354,1.2077;-2.1932,-1.1607,-2.2292;-3.9772,1.1878,1.7518;-4.5981,-1.3143,-1.6869;1.9372,4.2425,-1.684;2.8078,1.7814,-1.5884; 0.3829851 0.1471979 0.1186299 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= 630 RedAO= T EigKep= 1.13D-06 NBF= 630 NBsUse= 628 1.00D-06 EigRej= 8.77D-07 NBFU= 628 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= 642 642 642 642 642 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1361.51088498326 -1361.51088498 1 1.356319993225e+03 -7.155919833187e+03 2.442789510783e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414714807 LenY= 1414289051 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= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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. 13922 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= 820000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 4.62D-14 1.00D-09 XBig12= 2.22D+02 7.13D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 4.62D-14 1.00D-09 XBig12= 3.01D+01 1.13D+00. 135 vectors produced by pass 2 Test12= 4.62D-14 1.00D-09 XBig12= 1.98D-01 3.92D-02. 135 vectors produced by pass 3 Test12= 4.62D-14 1.00D-09 XBig12= 7.06D-04 3.05D-03. 135 vectors produced by pass 4 Test12= 4.62D-14 1.00D-09 XBig12= 2.21D-06 2.02D-04. 118 vectors produced by pass 5 Test12= 4.62D-14 1.00D-09 XBig12= 4.58D-09 8.58D-06. 32 vectors produced by pass 6 Test12= 4.62D-14 1.00D-09 XBig12= 6.63D-12 2.56D-07. 3 vectors produced by pass 7 Test12= 4.62D-14 1.00D-09 XBig12= 6.62D-15 6.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 828 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 302.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 338.330 -6.568 289.749 -14.383 18.582 278.731 355.343 -3.985 313.668 -20.926 27.063 327.527 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT111161.700S 2024-12-24T02:24:59.000 -101.56226 -19.15235 -14.47411 -14.46147 -14.36667 -10.30179 -10.29995 -10.25914 -10.25322 -10.24504 -10.19676 -10.19631 -10.19401 -10.19335 -10.19040 -10.18966 -10.18884 -10.18398 -10.16953 -10.16931 -10.16555 -10.16142 -9.47681 -7.24123 -7.23175 -7.23143 -1.17060 -1.05673 -0.97697 -0.93454 -0.90172 -0.86485 -0.85096 -0.79909 -0.79686 -0.76777 -0.75676 -0.71837 -0.71564 -0.69580 -0.69251 -0.68466 -0.64821 -0.63196 -0.62042 -0.59848 -0.58823 -0.56817 -0.55460 -0.54097 -0.52360 -0.51989 -0.50974 -0.49134 -0.48965 -0.48521 -0.47299 -0.46766 -0.45868 -0.44435 -0.44105 -0.43095 -0.42750 -0.42539 -0.41739 -0.40474 -0.39696 -0.39289 -0.38433 -0.37745 -0.37193 -0.36418 -0.36074 -0.35760 -0.35051 -0.34909 -0.34109 -0.33636 -0.32992 -0.32741 -0.32571 -0.31860 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2.27569 2.28219 2.29089 2.29923 2.30419 2.32018 2.33300 2.34180 2.36080 2.37009 2.39494 2.40343 2.41296 2.41965 2.42866 2.43387 2.43915 2.45629 2.46068 2.47362 2.48398 2.49658 2.50999 2.53109 2.53180 2.53309 2.53875 2.55453 2.56671 2.57029 2.57717 2.58944 2.61097 2.61858 2.62067 2.62440 2.63529 2.63865 2.64327 2.65154 2.65722 2.67453 2.67605 2.68809 2.68976 2.70157 2.70936 2.72541 2.74211 2.75264 2.75893 2.76635 2.76948 2.77818 2.79060 2.80496 2.81069 2.81715 2.81922 2.83002 2.84487 2.85644 2.85939 2.86610 2.87353 2.89582 2.89897 2.90587 2.91446 2.92695 2.93614 2.94780 2.94818 2.95830 2.98197 3.00465 3.01186 3.02696 3.04410 3.06318 3.07825 3.09064 3.10480 3.11723 3.12544 3.13175 3.14634 3.16397 3.18507 3.20465 3.22706 3.24676 3.25404 3.26289 3.28949 3.31814 3.32979 3.36313 3.38983 3.41243 3.45694 3.49090 3.50004 3.50228 3.59958 3.60110 3.66551 3.67319 3.68027 3.69654 3.73674 3.77716 3.78286 3.79869 3.80593 3.81168 3.83113 3.84488 3.84877 3.86914 3.88881 3.89804 3.93722 3.96685 3.99013 4.04037 4.09653 4.12310 4.14742 4.15199 4.18242 4.24590 4.29510 4.33854 4.34228 4.38883 4.41858 4.45257 4.74118 4.82347 4.83406 5.11706 5.21638 5.42895 5.47257 5.67398 9.77108 23.56146 23.75077 23.80400 23.83442 23.88369 23.89581 23.90868 23.91812 23.93191 23.95626 23.96014 23.98075 23.99552 24.00391 24.06428 24.08959 24.16881 25.82556 26.11555 26.57294 35.44418 35.48874 35.63478 49.98381 215.76269 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 44 45 Cl O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.340815 -0.289385 0.234493 -0.124106 -0.145004 0.652812 0.287420 -0.015529 -0.550683 -0.583418 -0.627372 -0.524033 -0.686217 -0.446537 0.619742 -0.078721 -0.756541 -0.359148 -0.713003 -0.570799 0.056727 0.761074 0.195119 0.177574 0.166751 0.170457 0.182786 0.255807 0.229728 0.157272 0.170473 0.159432 0.173365 0.169318 0.165667 0.156029 0.163144 0.292589 0.230993 0.162799 0.153404 0.178706 0.177690 0.221933 0.406374 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 Cl O N N N C C C C C C C C C C C C C C C C C 0.340815 0.003205 0.234493 0.282268 -0.145004 0.652812 0.287420 0.179590 -0.206357 -0.230176 -0.141837 -0.196288 -0.184101 0.038303 0.619742 0.152272 -0.593741 -0.205744 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1.952 3.539 7 0.606 1.941 3.262 8 0.614 1.915 2.822 9 0.624 1.885 2.490 10 0.630 1.865 2.313 11 0.642 1.827 2.055 12 0.653 1.792 1.862 13 0.664 1.759 1.714 14 0.674 1.730 1.602 15 0.679 1.713 1.541 16 0.685 1.695 1.481 17 0.704 1.641 1.326 18 0.711 1.622 1.275 19 0.721 1.591 1.202 20 0.736 1.551 1.114 21 0.745 1.526 1.064 22 0.768 1.465 0.953 23 0.773 1.453 0.934 24 0.780 1.433 0.902 25 0.784 1.424 0.888 26 0.793 1.400 0.851 27 0.811 1.355 0.787 28 0.843 1.278 0.691 29 0.889 1.175 0.578 30 0.907 1.136 0.540 31 0.942 1.063 0.475 32 0.963 1.023 0.443 0.473724e+23 22.675525 52.212326 0.198247e+08 7.297206 16.802437 0.100000e+01 0.000000 0.000000 0.225159e+09 8.352490 19.232319 0.106128e+08 7.025829 16.177569 octanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 13.7945 4.0780 -1.4017 14.4528 -129.1771 -119.6096 -117.0562 14.0273 1.0794 -1.4847 -7.2295 2.3380 4.8914 14.0273 1.0794 -1.4847 205.1962 14.4009 -15.1440 63.4590 35.9899 -11.2328 30.5036 27.6193 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1361.510885 2.855E-9 7.081E-6 0.3831676 0.4033615 -1361.1075235 -1361.1065793 -1361.1770154 -12.3695826,8.6693949,3.7001877,1.3302585,-2.7260188,1.7505863 C01 [X(C17H23Cl1N3O1)] -3.5572859 -4.0404105 -1.8311627 -0.7154063 -0.4005233 -0.3311718 -0.4149383 -0.3991071 -0.1985351 -0.3451375 -0.2046423 -0.2995459 -0.8524073 0.0312334 0.0164259 0.0945183 -0.6893967 -0.0180553 -0.0208453 -0.158008 -1.268181 -0.484688 0.3451865 0.1654442 0.3851755 -0.4882134 -0.0693946 0.1991994 -0.0893426 0.0954103 -0.4317588 0.1835439 -0.3957721 0.1225457 -0.210626 0.1630348 -0.4952722 0.4064927 -0.4078488 -0.5702052 0.2053485 0.1013122 0.1371489 -0.5118132 -0.0803588 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Gaussian 16 24-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C17H23ClN3O)] 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 0 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s4;/rC:4.8202,3.2568,1.6897;-2.2174,-.8184,-1.8852;-1.0599,-2.8352,-.324;-.7804,-3.0953,-1.6229;.7605,-4.0761,-.4107;-2.2297,-.6235,-.4545;-3.5098,.17,-.0067;-1.0359,.2595,.0319;-3.0764,1.618,-.32;-1.602,1.7092,.1124;-2.2306,-2.0506,.1026;.2427,.1563,-.8259;-3.7652,.0199,1.5073;-4.7721,-.2405,-.7692;1.3965,.925,-.2214;-.1139,-3.4524,.3852;2.0793,.4189,.8916;1.7976,2.1611,-.7362;3.1266,1.1215,1.4818;2.8433,2.883,-.1606;.3293,-3.8312,-1.6488;3.4939,2.3525,.9466;-.7851,-.079,1.0405;-3.7166,2.3456,.1844;-3.1722,1.8068,-1.3954;-1.0405,2.3943,-.5252;-1.5162,2.0896,1.132;-3.117,-2.5885,-.2358;-2.1968,-2.0571,1.1883;.0383,.5362,-1.8302;.5458,-.8869,-.9379;-4.1159,-.9843,1.7603;-2.8795,.234,2.1103;-4.547,.7218,1.8096;-4.6523,-.1194,-1.8472;-5.0435,-1.2822,-.5717;-5.6118,.3845,-.4505;-2.1844,.0292,-2.3444;-.0991,-3.4281,1.4636;1.7954,-.5427,1.3067;1.2915,2.5731,-1.6025;3.6491,.7178,2.3403;3.1435,3.8398,-.5696;.7848,-4.1619,-2.5691;-1.3004,-2.6034,-2.3522; 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 metconazole_cis CONF49 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 44 45 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 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 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 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 652 A 630 A 630 993 652 85 85 1995.3622306968 45 45 45 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 -0.0569220838 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.883343 0.000000 8.702958 2.800816 0.000000 9.093350 2.705141 1.353851 0.000000 8.640823 4.653448 2.204812 2.192254 0.000000 8.327988 1.444004 2.505405 3.094413 4.567705 0.000000 9.044060 2.485211 3.890259 4.552350 6.035607 1.571249 0.000000 6.784189 2.496599 3.115208 3.749470 4.713909 1.562565 2.475869 0.000000 8.311490 3.020612 4.888547 5.402294 6.866879 2.399927 1.543674 2.476532 0.000000 6.791718 3.279939 4.597399 5.173959 6.271012 2.481356 2.454220 1.558397 1.539216 0.000000 8.966588 2.338691 1.472458 2.484253 3.648685 1.531879 2.565006 2.601692 3.788501 3.811977 0.000000 6.074089 2.850257 3.301106 3.500692 4.284131 2.618945 3.840911 1.543081 3.661848 2.587456 3.442236 0.000000 9.177123 3.821956 4.338638 5.330207 6.398279 2.572933 1.542642 3.111817 2.523402 3.078783 2.935142 4.639527 0.000000 10.501834 2.847144 4.550987 4.981189 6.741701 2.590248 1.530750 3.853697 2.555608 3.824643 3.239705 5.030766 2.502754 0.000000 4.561907 4.343696 4.492565 4.781842 5.044938 3.949936 4.968758 2.534487 4.527413 3.117345 4.702616 1.512486 5.518254 6.301611 0.000000 8.429657 4.064144 1.333716 2.145764 1.336796 3.631035 4.980744 3.841015 5.914690 5.378791 2.554503 3.823123 5.162173 5.774791 4.670183 0.000000 4.025265 5.263365 4.681994 5.181752 4.862141 4.633200 5.666355 3.235596 5.430277 3.978003 5.029507 2.528228 5.890402 7.080606 1.400424 4.478088 0.000000 4.027552 5.130082 5.770427 5.921354 6.331228 4.904399 5.715401 3.497796 4.921839 3.532971 5.887933 2.538737 6.368901 6.994989 1.397789 6.035098 2.400895 0.000000 2.733294 6.607411 6.036755 6.533403 6.016215 5.956903 6.867568 4.491292 6.478516 4.957915 6.376794 3.817594 6.979365 8.325361 2.435740 5.711677 1.392395 2.786846 0.000000 2.733357 6.502672 6.925210 7.142109 7.268400 6.173940 6.909859 4.686942 6.055455 4.605755 7.081874 3.826315 7.392640 8.253512 2.435274 7.012801 2.786109 1.394943 2.424989 0.000000 9.030679 3.951991 2.162581 1.331798 1.333693 4.273655 5.783145 4.628446 6.561926 6.126027 3.576386 4.072449 6.446403 6.300083 5.079153 2.115854 5.251628 6.236727 6.492657 7.322265 0.000000 1.768916 7.119798 7.018719 7.385810 7.116196 6.601449 7.397553 5.073038 6.731459 5.203629 7.271049 4.305236 7.645228 8.831387 2.792993 6.857634 2.396388 2.396989 1.391658 1.389410 7.415427 0.000000 6.554999 3.340357 3.087683 4.023908 4.524573 2.149067 2.929655 1.093130 3.159346 2.174098 2.618423 2.143626 3.018062 4.381478 2.712948 3.501366 2.911186 3.852959 4.115512 4.835415 4.749004 4.922450 0.000000 8.716279 4.067148 5.844414 6.441321 7.850938 3.381501 2.193735 3.400178 1.092501 2.209453 4.641239 4.635700 2.676064 2.951421 5.322332 6.829112 6.148619 5.593609 7.071925 6.590927 7.608053 7.250683 3.899451 0.000000 8.688980 2.836068 5.211301 5.459189 7.144538 2.771269 2.172904 2.999135 1.095955 2.179068 4.243749 3.835353 3.459744 2.672631 4.798863 6.338984 5.893649 5.025868 6.958672 6.234516 6.641655 7.086546 3.897203 1.755616 0.000000 6.324317 3.681861 5.233367 5.604308 6.717361 3.244452 3.363618 2.206221 2.188521 1.091362 4.644011 2.597235 4.146384 4.574528 2.861856 5.989236 3.955085 2.855498 4.797177 3.931356 6.472687 4.767417 2.938347 2.769017 2.376263 0.000000 6.467070 4.248765 5.155789 5.917321 6.751313 3.222944 2.992704 2.188681 2.182922 1.091652 4.325670 3.265716 3.079407 4.432249 3.416481 5.765284 3.972043 3.804833 4.755598 4.615769 6.796706 5.020392 2.290430 2.409449 3.034798 1.750801 0.000000 10.043554 2.581306 2.073712 2.764089 4.156717 2.167066 2.795750 3.537509 4.207615 4.570225 1.090671 4.378271 3.203471 2.921875 5.719831 3.185982 6.108754 6.852907 7.462999 8.091196 3.926471 8.337528 3.655701 4.988138 4.546021 5.405900 5.130165 0.000000 8.816237 3.313753 2.045721 3.314608 3.921587 2.180531 2.848126 2.837545 4.068827 3.961859 1.086277 3.860912 2.622112 3.709979 4.877685 2.632563 4.950101 6.119782 6.207082 7.185105 4.192519 7.203190 2.434616 4.764578 4.749314 4.907892 4.202580 1.776828 0.000000 6.531235 2.631757 3.852390 3.728436 4.879558 2.895128 4.006099 2.167432 3.626672 2.800076 3.946478 1.093053 5.086462 4.986908 2.141012 4.565082 3.404049 2.632911 4.566103 4.020294 4.380867 4.790614 3.049198 4.629472 3.480094 2.513855 3.688424 4.718251 4.564204 0.000000 6.507259 2.921822 2.598262 2.665574 3.239664 2.829613 4.293294 2.180945 4.447137 3.529322 3.185116 1.092066 5.038449 5.359700 2.126009 2.961029 2.721011 3.301190 4.068058 4.482689 3.036672 4.768208 2.517583 5.465951 4.613958 3.667795 4.170883 4.099318 3.662223 1.754648 0.000000 9.891723 4.113594 4.136383 5.198832 6.168667 2.931384 2.195872 3.744509 3.490059 4.036144 2.727576 5.194874 1.093352 2.716966 6.161172 4.898887 6.411325 7.148162 7.547637 8.190024 6.283821 8.348986 3.525932 3.705547 4.317262 5.108464 4.074625 2.748781 2.271845 5.697499 5.387188 0.000000 8.282454 4.184516 4.319320 5.424661 6.179150 2.781297 2.209793 2.778398 2.803787 2.792864 3.109871 4.286624 1.092726 3.478319 4.919239 4.920756 5.109721 5.804463 6.103772 6.702559 6.399408 6.816300 2.372524 2.978125 3.853488 3.872293 2.501844 3.677917 2.562242 4.912507 4.720245 1.770755 0.000000 9.704831 4.631519 5.418894 6.367043 7.491284 3.507920 2.163109 3.962539 2.738807 3.539516 3.995726 5.496018 1.093286 2.761669 6.284230 6.253429 6.696436 6.986154 7.690984 7.947828 7.514523 8.249778 3.922309 2.442848 3.652243 4.532496 3.393460 4.145714 3.692111 5.857265 6.006091 1.760409 1.763228 0.000000 10.660034 2.533572 4.754083 4.888509 6.856945 2.839498 2.185548 4.093053 2.799017 4.060577 3.660012 5.007994 3.472596 1.091420 6.349987 6.057218 7.287371 6.930852 8.551837 8.248823 6.215534 8.959670 4.826605 3.328514 2.470844 4.594746 4.857053 3.324230 4.358713 4.736265 5.332549 3.748296 4.350873 3.753827 0.000000 11.090917 3.150819 4.282873 4.750428 6.443541 2.892228 2.186358 4.336166 3.513399 4.610891 2.992965 5.484316 2.766119 1.094424 6.816784 5.470587 7.467925 7.660576 8.760461 8.928563 6.043577 9.402278 4.709681 3.936071 3.704283 5.435309 5.168525 2.351844 3.435405 5.542169 5.615254 2.527279 3.764965 3.151669 1.769746 0.000000 11.029774 3.876513 5.576955 6.068391 7.778491 3.529069 2.158973 4.602938 2.822511 4.260258 4.203335 5.870904 2.715823 1.094166 7.032841 6.756282 7.807398 7.624758 8.979787 8.821244 7.382689 9.420053 5.072964 2.800066 2.977742 4.994118 4.710153 3.887057 4.506577 5.818089 6.306321 2.999793 3.747818 2.521071 1.767852 1.765034 0.000000 8.703720 0.964582 3.681216 3.500585 5.409734 2.000025 2.691063 2.649307 2.723683 3.032758 3.211725 2.865772 4.163496 3.041477 4.258197 4.884593 5.366814 4.794535 6.636227 6.179845 4.658871 6.962077 3.664372 3.756094 2.244189 3.195589 4.096041 3.488349 4.102766 2.337056 3.204863 4.648316 4.513320 4.828839 2.521919 3.610703 3.931960 0.000000 8.302843 4.744650 2.114229 3.178250 2.161418 4.010488 5.171162 4.065202 6.124481 5.520545 2.879792 4.266833 5.032974 6.081375 4.901542 1.078743 4.457765 6.298817 5.577064 7.150146 3.167420 6.825768 3.444657 6.932402 6.709789 6.224234 5.706439 3.563743 2.521068 5.155889 3.555384 4.711202 4.643207 6.093035 6.529964 5.761508 6.970614 5.549949 0.000000 4.871564 5.134801 4.008353 4.661891 4.062706 4.394270 5.511614 3.206980 5.572198 4.247320 4.464492 2.728970 5.592539 6.894351 2.156010 3.600083 1.085175 3.388790 2.138300 3.871212 4.658188 3.375886 2.635245 6.323273 6.123554 4.474776 4.233929 5.540352 4.271355 3.753842 2.591969 5.945105 4.806553 6.486665 7.190184 7.130607 7.668968 5.431019 3.455264 0.000000 4.874143 4.888220 6.034357 6.035294 6.776073 4.892428 5.601309 3.666147 4.651426 3.472705 6.057287 2.746713 6.462198 6.736331 2.152855 6.498692 3.388502 1.084633 3.871416 2.140833 6.476424 3.375921 4.281571 5.322219 4.533764 2.575050 3.948988 6.924249 6.433928 2.402380 3.601311 7.294121 6.054250 7.011241 6.529828 7.487228 7.332959 4.370783 6.881062 4.292527 0.000000 2.870785 7.391199 6.472700 7.061665 6.236435 6.646072 7.553705 5.242879 7.288382 5.789712 6.873235 4.684392 7.493507 9.027922 3.417527 5.947452 2.156900 3.869879 1.083048 3.404687 6.901234 2.153809 4.688940 7.845493 7.853107 5.745767 5.479261 7.959080 6.572739 5.519380 4.790830 7.970522 6.550494 8.213209 9.335379 9.383011 9.677974 7.513311 5.657308 2.468469 4.954426 0.000000 2.873243 7.222806 7.892040 8.037589 8.268379 6.986180 7.619176 5.536033 6.609576 5.246413 8.001822 4.695640 8.163087 8.907626 3.416063 8.043531 3.869157 2.158080 3.405587 1.083053 8.241933 2.152619 5.777888 7.061382 6.686089 4.426928 5.260401 8.979345 8.147538 4.705861 5.406051 9.022230 7.514053 8.632865 8.836451 9.657255 9.413213 6.786538 8.214037 4.954245 2.470074 4.297736 0.000000 9.458186 4.545273 3.194271 2.117278 2.160216 5.106764 6.616264 5.443233 7.305819 6.881657 4.548381 4.688189 7.403130 7.035367 5.635746 3.168396 5.885181 6.660715 7.057411 7.724511 1.078821 7.882597 5.671289 8.378030 7.256754 7.105812 7.620652 4.810771 5.238109 4.814052 3.666520 7.270341 7.392377 8.452884 6.813575 6.800894 8.128611 5.141159 4.193082 5.398279 6.822866 7.491111 8.578358 0.000000 9.388243 2.060367 2.055501 1.021824 3.191464 2.895668 4.251438 3.734968 5.010449 4.976327 2.682630 3.510892 5.277518 4.488007 4.925715 3.101895 5.574811 5.908407 6.940603 7.216179 2.158247 7.643753 4.260088 6.063385 4.885581 5.327503 5.848999 2.789136 3.692796 3.452775 2.890472 5.240342 5.518882 6.238415 4.202450 4.350534 5.579613 2.777056 4.084484 5.217029 5.837500 7.585931 8.027490 2.612260 0.000000 C17H23ClN3O(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 0 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s4;/rC:-6.1408,-.1861,.4585;2.5416,-.2547,-1.4191;2.3186,1.8576,.4066;2.486,2.3848,-.8291;1.4754,3.8948,.3975;2.1603,-.5971,-.0691;2.7162,-2.0115,.33;.6116,-.7292,.0919;1.6648,-2.9311,-.3272;.3079,-2.2481,-.0793;2.7928,.5133,.7756;-.2202,.1641,-.852;2.6994,-2.2128,1.8594;4.1308,-2.2738,-.1927;-1.6999,.0901,-.5478;1.7131,2.8014,1.1288;-2.227,.7479,.5705;-2.573,-.6476,-1.3523;-3.5811,.6717,.886;-3.9328,-.739,-1.0549;1.9557,3.6064,-.8128;-4.4194,-.078,.0662;.3762,-.4347,1.118;1.7135,-3.9459,.0745;1.8636,-3.0084,-1.4023;-.3857,-2.4273,-.9026;-.1683,-2.6396,.8216;3.8766,.5114,.6531;2.5482,.4048,1.8284;-.0456,-.1395,-1.8875;.0957,1.2063,-.7706;3.4628,-1.6071,2.355;1.7315,-1.976,2.308;2.9196,-3.2596,2.0849;4.1867,-2.1763,-1.2784;4.8593,-1.5866,.2487;4.4358,-3.2909,.071;2.1649,-.8807,-2.0489;1.4697,2.6578,2.1699;-1.574,1.3354,1.2077;-2.1932,-1.1607,-2.2292;-3.9772,1.1878,1.7518;-4.5981,-1.3143,-1.6869;1.9372,4.2425,-1.684;2.8078,1.7814,-1.5884; 0.3829851 0.1471979 0.1186299 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= 630 RedAO= T EigKep= 1.13D-06 NBF= 630 NBsUse= 628 1.00D-06 EigRej= 8.77D-07 NBFU= 628 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= 642 642 642 642 642 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1361.51088498320 -1361.51088498314 0.000000000061 -1361.51088498 2 1.356319993395e+03 -7.155919833288e+03 2.442789510714e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414714807 LenY= 1414289051 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. PT1442.300S 2024-12-24T02:28:02.000 -101.56226 -19.15235 -14.47411 -14.46147 -14.36667 -10.30179 -10.29995 -10.25914 -10.25322 -10.24504 -10.19676 -10.19631 -10.19401 -10.19335 -10.19040 -10.18966 -10.18884 -10.18398 -10.16953 -10.16931 -10.16555 -10.16142 -9.47681 -7.24123 -7.23175 -7.23143 -1.17060 -1.05673 -0.97697 -0.93454 -0.90172 -0.86485 -0.85096 -0.79909 -0.79686 -0.76777 -0.75676 -0.71837 -0.71564 -0.69580 -0.69251 -0.68466 -0.64821 -0.63196 -0.62042 -0.59848 -0.58823 -0.56817 -0.55460 -0.54097 -0.52360 -0.51989 -0.50974 -0.49134 -0.48965 -0.48521 -0.47299 -0.46766 -0.45868 -0.44435 -0.44105 -0.43095 -0.42750 -0.42539 -0.41739 -0.40474 -0.39696 -0.39289 -0.38433 -0.37745 -0.37193 -0.36418 -0.36074 -0.35760 -0.35051 -0.34909 -0.34109 -0.33636 -0.32992 -0.32741 -0.32571 -0.31860 -0.29636 -0.27511 -0.25310 -0.07631 -0.03370 -0.02980 -0.02012 -0.01358 0.00165 0.00258 0.00401 0.00470 0.01704 0.02254 0.02410 0.02593 0.03130 0.03489 0.03951 0.04274 0.04526 0.04964 0.05209 0.05584 0.05755 0.06093 0.06551 0.06808 0.06947 0.07351 0.07850 0.07989 0.08758 0.09210 0.09450 0.09907 0.10128 0.10411 0.10829 0.11345 0.11441 0.11591 0.11789 0.12179 0.12446 0.12602 0.12677 0.12926 0.13430 0.13715 0.13833 0.14202 0.14361 0.14745 0.14977 0.15732 0.15900 0.16093 0.16243 0.16575 0.16884 0.16995 0.17331 0.17704 0.17783 0.18126 0.18222 0.18631 0.19014 0.19083 0.19387 0.19591 0.19874 0.20368 0.20492 0.20799 0.21187 0.21267 0.21597 0.21777 0.22055 0.22195 0.22290 0.22728 0.22908 0.23099 0.23566 0.23868 0.24225 0.24307 0.24534 0.24693 0.24783 0.24992 0.25434 0.25902 0.26015 0.26191 0.26923 0.27075 0.27416 0.27857 0.28226 0.28604 0.28973 0.29130 0.29546 0.29650 0.29944 0.30172 0.30564 0.30903 0.31557 0.31589 0.32208 0.32323 0.32962 0.33139 0.33258 0.33525 0.34488 0.34919 0.35662 0.35949 0.36433 0.37133 0.37434 0.38470 0.39092 0.39595 0.40124 0.40582 0.41116 0.41662 0.42010 0.42334 0.42941 0.43649 0.44563 0.44973 0.45682 0.45929 0.47593 0.47861 0.48805 0.49938 0.50570 0.51306 0.52197 0.52666 0.52966 0.53322 0.53622 0.54451 0.54697 0.55495 0.56185 0.56892 0.57199 0.57778 0.58564 0.58780 0.59396 0.59772 0.60609 0.61361 0.61771 0.62434 0.62908 0.63423 0.63741 0.64328 0.64826 0.65336 0.65674 0.66259 0.66374 0.67115 0.67274 0.67525 0.68152 0.68483 0.69405 0.69811 0.69832 0.70352 0.70599 0.71153 0.71685 0.72032 0.72292 0.72886 0.73287 0.74296 0.74479 0.74823 0.75028 0.75625 0.76227 0.77150 0.77552 0.78213 0.78349 0.78706 0.79714 0.80257 0.81259 0.81670 0.82482 0.83513 0.83957 0.84166 0.85196 0.85515 0.85738 0.85901 0.86491 0.87307 0.87560 0.88602 0.88898 0.90352 0.90803 0.91251 0.92346 0.93117 0.93430 0.94172 0.95210 0.96227 0.96682 0.97086 0.98385 1.00193 1.00696 1.01261 1.01922 1.02227 1.03325 1.04976 1.06761 1.07295 1.08792 1.08914 1.09868 1.10860 1.11514 1.12964 1.13583 1.14597 1.15617 1.16901 1.17213 1.17818 1.18668 1.20242 1.21053 1.22578 1.24107 1.25863 1.27494 1.28292 1.28902 1.30128 1.30325 1.31323 1.31814 1.33166 1.34023 1.35192 1.36014 1.37202 1.38977 1.40727 1.41729 1.43578 1.45081 1.45515 1.46093 1.46704 1.48127 1.49580 1.49916 1.50507 1.51631 1.51687 1.52779 1.53847 1.55292 1.55980 1.56084 1.56589 1.57311 1.58599 1.59074 1.59929 1.60076 1.61066 1.61288 1.61449 1.62582 1.63310 1.63845 1.64694 1.66016 1.66150 1.67087 1.67232 1.68414 1.69140 1.69841 1.70156 1.70749 1.71371 1.72005 1.72388 1.73277 1.74016 1.75102 1.75531 1.75910 1.77287 1.77472 1.78068 1.78858 1.79171 1.79987 1.81322 1.82193 1.82800 1.84347 1.85408 1.85719 1.87244 1.88372 1.89039 1.90002 1.90685 1.91095 1.91527 1.92278 1.93327 1.94528 1.94930 1.95798 1.96442 1.97951 1.98817 1.99844 2.01764 2.01774 2.03086 2.04140 2.05915 2.06671 2.06907 2.07571 2.08679 2.09333 2.10305 2.11997 2.12462 2.13085 2.14572 2.15544 2.17798 2.19256 2.20119 2.21418 2.22373 2.23805 2.25017 2.27055 2.27229 2.27569 2.28219 2.29089 2.29923 2.30419 2.32018 2.33300 2.34180 2.36080 2.37009 2.39494 2.40343 2.41296 2.41965 2.42866 2.43387 2.43915 2.45629 2.46068 2.47362 2.48398 2.49658 2.50999 2.53109 2.53180 2.53309 2.53875 2.55453 2.56671 2.57029 2.57717 2.58944 2.61097 2.61858 2.62067 2.62440 2.63529 2.63865 2.64327 2.65154 2.65722 2.67453 2.67605 2.68809 2.68976 2.70157 2.70936 2.72541 2.74211 2.75264 2.75893 2.76635 2.76948 2.77818 2.79060 2.80496 2.81069 2.81715 2.81922 2.83002 2.84487 2.85644 2.85939 2.86610 2.87353 2.89582 2.89897 2.90587 2.91446 2.92695 2.93614 2.94780 2.94818 2.95830 2.98197 3.00465 3.01186 3.02696 3.04410 3.06318 3.07825 3.09064 3.10480 3.11723 3.12544 3.13175 3.14634 3.16397 3.18507 3.20465 3.22706 3.24676 3.25404 3.26289 3.28949 3.31814 3.32979 3.36313 3.38983 3.41243 3.45694 3.49090 3.50004 3.50228 3.59958 3.60110 3.66551 3.67319 3.68027 3.69654 3.73674 3.77716 3.78286 3.79869 3.80593 3.81168 3.83113 3.84488 3.84877 3.86914 3.88881 3.89804 3.93722 3.96685 3.99013 4.04037 4.09653 4.12310 4.14742 4.15199 4.18242 4.24590 4.29510 4.33854 4.34228 4.38883 4.41858 4.45257 4.74118 4.82347 4.83406 5.11706 5.21638 5.42895 5.47257 5.67398 9.77108 23.56146 23.75077 23.80400 23.83442 23.88369 23.89581 23.90868 23.91812 23.93191 23.95626 23.96014 23.98075 23.99552 24.00391 24.06428 24.08959 24.16881 25.82556 26.11555 26.57294 35.44418 35.48874 35.63478 49.98381 215.76269 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 44 45 Cl O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.340815 -0.289385 0.234493 -0.124106 -0.145004 0.652812 0.287420 -0.015529 -0.550683 -0.583418 -0.627372 -0.524033 -0.686217 -0.446537 0.619741 -0.078721 -0.756541 -0.359148 -0.713003 -0.570799 0.056727 0.761074 0.195119 0.177574 0.166751 0.170457 0.182786 0.255807 0.229728 0.157272 0.170473 0.159432 0.173365 0.169318 0.165667 0.156029 0.163144 0.292589 0.230993 0.162799 0.153404 0.178706 0.177690 0.221933 0.406374 1.00000 13.7945 4.0780 -1.4017 14.4528 -129.1771 -119.6096 -117.0562 14.0273 1.0794 -1.4847 -7.2295 2.3380 4.8914 14.0273 1.0794 -1.4847 205.1962 14.4009 -15.1440 63.4590 35.9899 -11.2328 30.5036 27.6193 -40.6547 -31.4829 -8613.2105 -2997.6518 -754.4091 151.3628 56.4294 110.3965 -198.3191 -47.3589 31.5060 -1725.2551 -1396.9065 -522.3862 12.5174 -82.0963 72.3241 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON07 APULGAR 2024-12-24T00:00:00.000 0 Wavefunction metconazole_cis CONF49 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.510885 RMSD=1.688e-09 Dipole=-3.5572858,-4.0404104,-1.8311626 Quadrupole=-12.3695815,8.6693942,3.7001873,1.3302598,-2.7260179,1.7505869 PG=C01 [X(C17H23Cl1N3O1)] 0 4.8201869795 3.2567673395 1.6896623891 0 -2.2173631803 -0.818412759 -1.8851912223 0 -1.0598522023 -2.8351829088 -0.3239805547 0 -0.7804465095 -3.0953096976 -1.6228947399 0 0.7605132379 -4.0761274585 -0.410699182 0 -2.2297378243 -0.6235320727 -0.454451267 0 -3.5098340633 0.1699814736 -0.0066628096 0 -1.0358857882 0.2595404841 0.0318726022 0 -3.0764339981 1.6180489047 -0.3200233654 0 -1.6020256022 1.7092309246 0.112400822 0 -2.2305633642 -2.0505575976 0.1025516293 0 0.2426737362 0.1562776082 -0.8258686362 0 -3.7652005242 0.0198791384 1.507272942 0 -4.7721017553 -0.2404770208 -0.7691590796 0 1.3965298845 0.9249790063 -0.2214443061 0 -0.1138519707 -3.4523877119 0.3852012761 0 2.0793315147 0.4188895102 0.891588481 0 1.7976206949 2.1610920716 -0.7361914059 0 3.1266368231 1.1214526121 1.4817751686 0 2.843285056 2.8829769591 -0.1605755018 0 0.329257066 -3.8312282113 -1.6487539725 0 3.4938724711 2.3524678656 0.9465629053 0 -0.785087446 -0.0790298661 1.0405370402 0 -3.7166341615 2.3455766549 0.1843619948 0 -3.1722202811 1.806770341 -1.3953500169 0 -1.0405039821 2.3942802339 -0.5251515311 0 -1.5162046555 2.0896492975 1.1320188867 0 -3.1169530089 -2.5885274765 -0.2357755482 0 -2.196771585 -2.057077533 1.1882833478 0 0.0383280728 0.5362012142 -1.830192464 0 0.5457990734 -0.8868735074 -0.9379360999 0 -4.1159497044 -0.9843014323 1.7602864041 0 -2.8794660225 0.2339513099 2.1103462967 0 -4.5469568561 0.7218162229 1.8096233543 0 -4.6523085407 -0.1194254284 -1.847209921 0 -5.0435369028 -1.2821507098 -0.5716667579 0 -5.6117713255 0.3845150492 -0.4505086641 0 -2.1843600025 0.0291932547 -2.3444220192 0 -0.0990634018 -3.4280709655 1.4635688255 0 1.7953554859 -0.542689903 1.3067128415 0 1.2914970032 2.5731471443 -1.6024922762 0 3.6490890145 0.7177505568 2.3402985545 0 3.1435319389 3.8398088518 -0.5696324841 0 0.7848171551 -4.1618727661 -2.5690763669 0 -1.3003704609 -2.6033988816 -2.3521601111 Gaussian 16 24-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C17H23ClN3O)] 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 0 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s4;/rC:4.8202,3.2568,1.6897;-2.2174,-.8184,-1.8852;-1.0599,-2.8352,-.324;-.7804,-3.0953,-1.6229;.7605,-4.0761,-.4107;-2.2297,-.6235,-.4545;-3.5098,.17,-.0067;-1.0359,.2595,.0319;-3.0764,1.618,-.32;-1.602,1.7092,.1124;-2.2306,-2.0506,.1026;.2427,.1563,-.8259;-3.7652,.0199,1.5073;-4.7721,-.2405,-.7692;1.3965,.925,-.2214;-.1139,-3.4524,.3852;2.0793,.4189,.8916;1.7976,2.1611,-.7362;3.1266,1.1215,1.4818;2.8433,2.883,-.1606;.3293,-3.8312,-1.6488;3.4939,2.3525,.9466;-.7851,-.079,1.0405;-3.7166,2.3456,.1844;-3.1722,1.8068,-1.3954;-1.0405,2.3943,-.5252;-1.5162,2.0896,1.132;-3.117,-2.5885,-.2358;-2.1968,-2.0571,1.1883;.0383,.5362,-1.8302;.5458,-.8869,-.9379;-4.1159,-.9843,1.7603;-2.8795,.234,2.1103;-4.547,.7218,1.8096;-4.6523,-.1194,-1.8472;-5.0435,-1.2822,-.5717;-5.6118,.3845,-.4505;-2.1844,.0292,-2.3444;-.0991,-3.4281,1.4636;1.7954,-.5427,1.3067;1.2915,2.5731,-1.6025;3.6491,.7178,2.3403;3.1435,3.8398,-.5696;.7848,-4.1619,-2.5691;-1.3004,-2.6034,-2.3522; 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 metconazole_cis CONF49 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 44 45 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 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 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 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 652 A 630 A 630 993 652 85 85 1995.3622306968 45 45 45 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 -0.0569220838 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.883343 0.000000 8.702958 2.800816 0.000000 9.093350 2.705141 1.353851 0.000000 8.640823 4.653448 2.204812 2.192254 0.000000 8.327988 1.444004 2.505405 3.094413 4.567705 0.000000 9.044060 2.485211 3.890259 4.552350 6.035607 1.571249 0.000000 6.784189 2.496599 3.115208 3.749470 4.713909 1.562565 2.475869 0.000000 8.311490 3.020612 4.888547 5.402294 6.866879 2.399927 1.543674 2.476532 0.000000 6.791718 3.279939 4.597399 5.173959 6.271012 2.481356 2.454220 1.558397 1.539216 0.000000 8.966588 2.338691 1.472458 2.484253 3.648685 1.531879 2.565006 2.601692 3.788501 3.811977 0.000000 6.074089 2.850257 3.301106 3.500692 4.284131 2.618945 3.840911 1.543081 3.661848 2.587456 3.442236 0.000000 9.177123 3.821956 4.338638 5.330207 6.398279 2.572933 1.542642 3.111817 2.523402 3.078783 2.935142 4.639527 0.000000 10.501834 2.847144 4.550987 4.981189 6.741701 2.590248 1.530750 3.853697 2.555608 3.824643 3.239705 5.030766 2.502754 0.000000 4.561907 4.343696 4.492565 4.781842 5.044938 3.949936 4.968758 2.534487 4.527413 3.117345 4.702616 1.512486 5.518254 6.301611 0.000000 8.429657 4.064144 1.333716 2.145764 1.336796 3.631035 4.980744 3.841015 5.914690 5.378791 2.554503 3.823123 5.162173 5.774791 4.670183 0.000000 4.025265 5.263365 4.681994 5.181752 4.862141 4.633200 5.666355 3.235596 5.430277 3.978003 5.029507 2.528228 5.890402 7.080606 1.400424 4.478088 0.000000 4.027552 5.130082 5.770427 5.921354 6.331228 4.904399 5.715401 3.497796 4.921839 3.532971 5.887933 2.538737 6.368901 6.994989 1.397789 6.035098 2.400895 0.000000 2.733294 6.607411 6.036755 6.533403 6.016215 5.956903 6.867568 4.491292 6.478516 4.957915 6.376794 3.817594 6.979365 8.325361 2.435740 5.711677 1.392395 2.786846 0.000000 2.733357 6.502672 6.925210 7.142109 7.268400 6.173940 6.909859 4.686942 6.055455 4.605755 7.081874 3.826315 7.392640 8.253512 2.435274 7.012801 2.786109 1.394943 2.424989 0.000000 9.030679 3.951991 2.162581 1.331798 1.333693 4.273655 5.783145 4.628446 6.561926 6.126027 3.576386 4.072449 6.446403 6.300083 5.079153 2.115854 5.251628 6.236727 6.492657 7.322265 0.000000 1.768916 7.119798 7.018719 7.385810 7.116196 6.601449 7.397553 5.073038 6.731459 5.203629 7.271049 4.305236 7.645228 8.831387 2.792993 6.857634 2.396388 2.396989 1.391658 1.389410 7.415427 0.000000 6.554999 3.340357 3.087683 4.023908 4.524573 2.149067 2.929655 1.093130 3.159346 2.174098 2.618423 2.143626 3.018062 4.381478 2.712948 3.501366 2.911186 3.852959 4.115512 4.835415 4.749004 4.922450 0.000000 8.716279 4.067148 5.844414 6.441321 7.850938 3.381501 2.193735 3.400178 1.092501 2.209453 4.641239 4.635700 2.676064 2.951421 5.322332 6.829112 6.148619 5.593609 7.071925 6.590927 7.608053 7.250683 3.899451 0.000000 8.688980 2.836068 5.211301 5.459189 7.144538 2.771269 2.172904 2.999135 1.095955 2.179068 4.243749 3.835353 3.459744 2.672631 4.798863 6.338984 5.893649 5.025868 6.958672 6.234516 6.641655 7.086546 3.897203 1.755616 0.000000 6.324317 3.681861 5.233367 5.604308 6.717361 3.244452 3.363618 2.206221 2.188521 1.091362 4.644011 2.597235 4.146384 4.574528 2.861856 5.989236 3.955085 2.855498 4.797177 3.931356 6.472687 4.767417 2.938347 2.769017 2.376263 0.000000 6.467070 4.248765 5.155789 5.917321 6.751313 3.222944 2.992704 2.188681 2.182922 1.091652 4.325670 3.265716 3.079407 4.432249 3.416481 5.765284 3.972043 3.804833 4.755598 4.615769 6.796706 5.020392 2.290430 2.409449 3.034798 1.750801 0.000000 10.043554 2.581306 2.073712 2.764089 4.156717 2.167066 2.795750 3.537509 4.207615 4.570225 1.090671 4.378271 3.203471 2.921875 5.719831 3.185982 6.108754 6.852907 7.462999 8.091196 3.926471 8.337528 3.655701 4.988138 4.546021 5.405900 5.130165 0.000000 8.816237 3.313753 2.045721 3.314608 3.921587 2.180531 2.848126 2.837545 4.068827 3.961859 1.086277 3.860912 2.622112 3.709979 4.877685 2.632563 4.950101 6.119782 6.207082 7.185105 4.192519 7.203190 2.434616 4.764578 4.749314 4.907892 4.202580 1.776828 0.000000 6.531235 2.631757 3.852390 3.728436 4.879558 2.895128 4.006099 2.167432 3.626672 2.800076 3.946478 1.093053 5.086462 4.986908 2.141012 4.565082 3.404049 2.632911 4.566103 4.020294 4.380867 4.790614 3.049198 4.629472 3.480094 2.513855 3.688424 4.718251 4.564204 0.000000 6.507259 2.921822 2.598262 2.665574 3.239664 2.829613 4.293294 2.180945 4.447137 3.529322 3.185116 1.092066 5.038449 5.359700 2.126009 2.961029 2.721011 3.301190 4.068058 4.482689 3.036672 4.768208 2.517583 5.465951 4.613958 3.667795 4.170883 4.099318 3.662223 1.754648 0.000000 9.891723 4.113594 4.136383 5.198832 6.168667 2.931384 2.195872 3.744509 3.490059 4.036144 2.727576 5.194874 1.093352 2.716966 6.161172 4.898887 6.411325 7.148162 7.547637 8.190024 6.283821 8.348986 3.525932 3.705547 4.317262 5.108464 4.074625 2.748781 2.271845 5.697499 5.387188 0.000000 8.282454 4.184516 4.319320 5.424661 6.179150 2.781297 2.209793 2.778398 2.803787 2.792864 3.109871 4.286624 1.092726 3.478319 4.919239 4.920756 5.109721 5.804463 6.103772 6.702559 6.399408 6.816300 2.372524 2.978125 3.853488 3.872293 2.501844 3.677917 2.562242 4.912507 4.720245 1.770755 0.000000 9.704831 4.631519 5.418894 6.367043 7.491284 3.507920 2.163109 3.962539 2.738807 3.539516 3.995726 5.496018 1.093286 2.761669 6.284230 6.253429 6.696436 6.986154 7.690984 7.947828 7.514523 8.249778 3.922309 2.442848 3.652243 4.532496 3.393460 4.145714 3.692111 5.857265 6.006091 1.760409 1.763228 0.000000 10.660034 2.533572 4.754083 4.888509 6.856945 2.839498 2.185548 4.093053 2.799017 4.060577 3.660012 5.007994 3.472596 1.091420 6.349987 6.057218 7.287371 6.930852 8.551837 8.248823 6.215534 8.959670 4.826605 3.328514 2.470844 4.594746 4.857053 3.324230 4.358713 4.736265 5.332549 3.748296 4.350873 3.753827 0.000000 11.090917 3.150819 4.282873 4.750428 6.443541 2.892228 2.186358 4.336166 3.513399 4.610891 2.992965 5.484316 2.766119 1.094424 6.816784 5.470587 7.467925 7.660576 8.760461 8.928563 6.043577 9.402278 4.709681 3.936071 3.704283 5.435309 5.168525 2.351844 3.435405 5.542169 5.615254 2.527279 3.764965 3.151669 1.769746 0.000000 11.029774 3.876513 5.576955 6.068391 7.778491 3.529069 2.158973 4.602938 2.822511 4.260258 4.203335 5.870904 2.715823 1.094166 7.032841 6.756282 7.807398 7.624758 8.979787 8.821244 7.382689 9.420053 5.072964 2.800066 2.977742 4.994118 4.710153 3.887057 4.506577 5.818089 6.306321 2.999793 3.747818 2.521071 1.767852 1.765034 0.000000 8.703720 0.964582 3.681216 3.500585 5.409734 2.000025 2.691063 2.649307 2.723683 3.032758 3.211725 2.865772 4.163496 3.041477 4.258197 4.884593 5.366814 4.794535 6.636227 6.179845 4.658871 6.962077 3.664372 3.756094 2.244189 3.195589 4.096041 3.488349 4.102766 2.337056 3.204863 4.648316 4.513320 4.828839 2.521919 3.610703 3.931960 0.000000 8.302843 4.744650 2.114229 3.178250 2.161418 4.010488 5.171162 4.065202 6.124481 5.520545 2.879792 4.266833 5.032974 6.081375 4.901542 1.078743 4.457765 6.298817 5.577064 7.150146 3.167420 6.825768 3.444657 6.932402 6.709789 6.224234 5.706439 3.563743 2.521068 5.155889 3.555384 4.711202 4.643207 6.093035 6.529964 5.761508 6.970614 5.549949 0.000000 4.871564 5.134801 4.008353 4.661891 4.062706 4.394270 5.511614 3.206980 5.572198 4.247320 4.464492 2.728970 5.592539 6.894351 2.156010 3.600083 1.085175 3.388790 2.138300 3.871212 4.658188 3.375886 2.635245 6.323273 6.123554 4.474776 4.233929 5.540352 4.271355 3.753842 2.591969 5.945105 4.806553 6.486665 7.190184 7.130607 7.668968 5.431019 3.455264 0.000000 4.874143 4.888220 6.034357 6.035294 6.776073 4.892428 5.601309 3.666147 4.651426 3.472705 6.057287 2.746713 6.462198 6.736331 2.152855 6.498692 3.388502 1.084633 3.871416 2.140833 6.476424 3.375921 4.281571 5.322219 4.533764 2.575050 3.948988 6.924249 6.433928 2.402380 3.601311 7.294121 6.054250 7.011241 6.529828 7.487228 7.332959 4.370783 6.881062 4.292527 0.000000 2.870785 7.391199 6.472700 7.061665 6.236435 6.646072 7.553705 5.242879 7.288382 5.789712 6.873235 4.684392 7.493507 9.027922 3.417527 5.947452 2.156900 3.869879 1.083048 3.404687 6.901234 2.153809 4.688940 7.845493 7.853107 5.745767 5.479261 7.959080 6.572739 5.519380 4.790830 7.970522 6.550494 8.213209 9.335379 9.383011 9.677974 7.513311 5.657308 2.468469 4.954426 0.000000 2.873243 7.222806 7.892040 8.037589 8.268379 6.986180 7.619176 5.536033 6.609576 5.246413 8.001822 4.695640 8.163087 8.907626 3.416063 8.043531 3.869157 2.158080 3.405587 1.083053 8.241933 2.152619 5.777888 7.061382 6.686089 4.426928 5.260401 8.979345 8.147538 4.705861 5.406051 9.022230 7.514053 8.632865 8.836451 9.657255 9.413213 6.786538 8.214037 4.954245 2.470074 4.297736 0.000000 9.458186 4.545273 3.194271 2.117278 2.160216 5.106764 6.616264 5.443233 7.305819 6.881657 4.548381 4.688189 7.403130 7.035367 5.635746 3.168396 5.885181 6.660715 7.057411 7.724511 1.078821 7.882597 5.671289 8.378030 7.256754 7.105812 7.620652 4.810771 5.238109 4.814052 3.666520 7.270341 7.392377 8.452884 6.813575 6.800894 8.128611 5.141159 4.193082 5.398279 6.822866 7.491111 8.578358 0.000000 9.388243 2.060367 2.055501 1.021824 3.191464 2.895668 4.251438 3.734968 5.010449 4.976327 2.682630 3.510892 5.277518 4.488007 4.925715 3.101895 5.574811 5.908407 6.940603 7.216179 2.158247 7.643753 4.260088 6.063385 4.885581 5.327503 5.848999 2.789136 3.692796 3.452775 2.890472 5.240342 5.518882 6.238415 4.202450 4.350534 5.579613 2.777056 4.084484 5.217029 5.837500 7.585931 8.027490 2.612260 0.000000 C17H23ClN3O(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 0 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s4;/rC:-6.1408,-.1861,.4585;2.5416,-.2547,-1.4191;2.3186,1.8576,.4066;2.486,2.3848,-.8291;1.4754,3.8948,.3975;2.1603,-.5971,-.0691;2.7162,-2.0115,.33;.6116,-.7292,.0919;1.6648,-2.9311,-.3272;.3079,-2.2481,-.0793;2.7928,.5133,.7756;-.2202,.1641,-.852;2.6994,-2.2128,1.8594;4.1308,-2.2738,-.1927;-1.6999,.0901,-.5478;1.7131,2.8014,1.1288;-2.227,.7479,.5705;-2.573,-.6476,-1.3523;-3.5811,.6717,.886;-3.9328,-.739,-1.0549;1.9557,3.6064,-.8128;-4.4194,-.078,.0662;.3762,-.4347,1.118;1.7135,-3.9459,.0745;1.8636,-3.0084,-1.4023;-.3857,-2.4273,-.9026;-.1683,-2.6396,.8216;3.8766,.5114,.6531;2.5482,.4048,1.8284;-.0456,-.1395,-1.8875;.0957,1.2063,-.7706;3.4628,-1.6071,2.355;1.7315,-1.976,2.308;2.9196,-3.2596,2.0849;4.1867,-2.1763,-1.2784;4.8593,-1.5866,.2487;4.4358,-3.2909,.071;2.1649,-.8807,-2.0489;1.4697,2.6578,2.1699;-1.574,1.3354,1.2077;-2.1932,-1.1607,-2.2292;-3.9772,1.1878,1.7518;-4.5981,-1.3143,-1.6869;1.9372,4.2425,-1.684;2.8078,1.7814,-1.5884; 0.3829851 0.1471979 0.1186299 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= 630 RedAO= T EigKep= 1.13D-06 NBF= 630 NBsUse= 628 1.00D-06 EigRej= 8.77D-07 NBFU= 628 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= 642 642 642 642 642 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1361.51088498320 -1361.51088498320 -0.000000000002 -1361.51088498 2 1.356319993395e+03 -7.155919833288e+03 2.442789510714e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414714807 LenY= 1414289051 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 4.3130 287.47 0.0004 0.000 85 86 0.70552 -1361.35238505 2 Singlet-A 4.9261 251.69 0.0004 0.000 84 86 0.70498 3 Singlet-A 5.0840 243.87 0.0090 0.000 84 87 0.17590 84 88 -0.31147 85 87 0.54931 85 88 0.25473 4 Singlet-A 5.2439 236.43 0.0172 0.000 83 86 0.70330 5 Singlet-A 5.5827 222.09 0.2200 0.000 84 87 0.25567 85 87 -0.30176 85 88 0.57345 6 Singlet-A 5.7774 214.60 0.0007 0.000 85 89 0.50391 85 90 0.36120 85 91 -0.27414 85 92 0.16008 7 Singlet-A 5.9057 209.94 0.0001 0.000 85 89 0.49136 85 90 -0.36124 85 91 0.26302 85 92 -0.21497 8 Singlet-A 5.9842 207.19 0.0767 0.000 75 86 0.15149 82 86 0.67525 9 Singlet-A 6.0555 204.75 0.0035 0.000 85 90 0.41602 85 91 0.22329 85 92 -0.33179 85 93 0.38025 10 Singlet-A 6.1018 203.19 0.0112 0.000 74 86 -0.29344 75 86 0.59553 80 86 0.13830 82 86 -0.14483 PT32173.500S 2024-12-24T03:35:47.000 -101.56226 -19.15235 -14.47411 -14.46147 -14.36667 -10.30179 -10.29995 -10.25914 -10.25322 -10.24504 -10.19676 -10.19631 -10.19401 -10.19335 -10.19040 -10.18966 -10.18884 -10.18398 -10.16953 -10.16931 -10.16555 -10.16142 -9.47681 -7.24123 -7.23175 -7.23143 -1.17060 -1.05673 -0.97697 -0.93454 -0.90172 -0.86485 -0.85096 -0.79909 -0.79686 -0.76777 -0.75676 -0.71837 -0.71564 -0.69580 -0.69251 -0.68466 -0.64821 -0.63196 -0.62042 -0.59848 -0.58823 -0.56817 -0.55460 -0.54097 -0.52360 -0.51989 -0.50974 -0.49134 -0.48965 -0.48521 -0.47299 -0.46766 -0.45868 -0.44435 -0.44105 -0.43095 -0.42750 -0.42539 -0.41739 -0.40474 -0.39696 -0.39289 -0.38433 -0.37745 -0.37193 -0.36418 -0.36074 -0.35760 -0.35051 -0.34909 -0.34109 -0.33636 -0.32992 -0.32741 -0.32571 -0.31860 -0.29636 -0.27511 -0.25310 -0.07631 -0.03370 -0.02980 -0.02012 -0.01358 0.00165 0.00258 0.00401 0.00470 0.01704 0.02254 0.02410 0.02593 0.03130 0.03489 0.03951 0.04274 0.04526 0.04964 0.05209 0.05584 0.05755 0.06093 0.06551 0.06808 0.06947 0.07351 0.07850 0.07989 0.08758 0.09210 0.09450 0.09907 0.10128 0.10411 0.10829 0.11345 0.11441 0.11591 0.11789 0.12179 0.12446 0.12602 0.12677 0.12926 0.13430 0.13715 0.13833 0.14202 0.14361 0.14745 0.14977 0.15732 0.15900 0.16093 0.16243 0.16575 0.16884 0.16995 0.17331 0.17704 0.17783 0.18126 0.18222 0.18631 0.19014 0.19083 0.19387 0.19591 0.19874 0.20368 0.20492 0.20799 0.21187 0.21267 0.21597 0.21777 0.22055 0.22195 0.22290 0.22728 0.22908 0.23099 0.23566 0.23868 0.24225 0.24307 0.24534 0.24693 0.24783 0.24992 0.25434 0.25902 0.26015 0.26191 0.26923 0.27075 0.27416 0.27857 0.28226 0.28604 0.28973 0.29130 0.29546 0.29650 0.29944 0.30172 0.30564 0.30903 0.31557 0.31589 0.32208 0.32323 0.32962 0.33139 0.33258 0.33525 0.34488 0.34919 0.35662 0.35949 0.36433 0.37133 0.37434 0.38470 0.39092 0.39595 0.40124 0.40582 0.41116 0.41662 0.42010 0.42334 0.42941 0.43649 0.44563 0.44973 0.45682 0.45929 0.47593 0.47861 0.48805 0.49938 0.50570 0.51306 0.52197 0.52666 0.52966 0.53322 0.53622 0.54451 0.54697 0.55495 0.56185 0.56892 0.57199 0.57778 0.58564 0.58780 0.59396 0.59772 0.60609 0.61361 0.61771 0.62434 0.62908 0.63423 0.63741 0.64328 0.64826 0.65336 0.65674 0.66259 0.66374 0.67115 0.67274 0.67525 0.68152 0.68483 0.69405 0.69811 0.69832 0.70352 0.70599 0.71153 0.71685 0.72032 0.72292 0.72886 0.73287 0.74296 0.74479 0.74823 0.75028 0.75625 0.76227 0.77150 0.77552 0.78213 0.78349 0.78706 0.79714 0.80257 0.81259 0.81670 0.82482 0.83513 0.83957 0.84166 0.85196 0.85515 0.85738 0.85901 0.86491 0.87307 0.87560 0.88602 0.88898 0.90352 0.90803 0.91251 0.92346 0.93117 0.93430 0.94172 0.95210 0.96227 0.96682 0.97086 0.98385 1.00193 1.00696 1.01261 1.01922 1.02227 1.03325 1.04976 1.06761 1.07295 1.08792 1.08914 1.09868 1.10860 1.11514 1.12964 1.13583 1.14597 1.15617 1.16901 1.17213 1.17818 1.18668 1.20242 1.21053 1.22578 1.24107 1.25863 1.27494 1.28292 1.28902 1.30128 1.30325 1.31323 1.31814 1.33166 1.34023 1.35192 1.36014 1.37202 1.38977 1.40727 1.41729 1.43578 1.45081 1.45515 1.46093 1.46704 1.48127 1.49580 1.49916 1.50507 1.51631 1.51687 1.52779 1.53847 1.55292 1.55980 1.56084 1.56589 1.57311 1.58599 1.59074 1.59929 1.60076 1.61066 1.61288 1.61449 1.62582 1.63310 1.63845 1.64694 1.66016 1.66150 1.67087 1.67232 1.68414 1.69140 1.69841 1.70156 1.70749 1.71371 1.72005 1.72388 1.73277 1.74016 1.75102 1.75531 1.75910 1.77287 1.77472 1.78068 1.78858 1.79171 1.79987 1.81322 1.82193 1.82800 1.84347 1.85408 1.85719 1.87244 1.88372 1.89039 1.90002 1.90685 1.91095 1.91527 1.92278 1.93327 1.94528 1.94930 1.95798 1.96442 1.97951 1.98817 1.99844 2.01764 2.01774 2.03086 2.04140 2.05915 2.06671 2.06907 2.07571 2.08679 2.09333 2.10305 2.11997 2.12462 2.13085 2.14572 2.15544 2.17798 2.19256 2.20119 2.21418 2.22373 2.23805 2.25017 2.27055 2.27229 2.27569 2.28219 2.29089 2.29923 2.30419 2.32018 2.33300 2.34180 2.36080 2.37009 2.39494 2.40343 2.41296 2.41965 2.42866 2.43387 2.43915 2.45629 2.46068 2.47362 2.48398 2.49658 2.50999 2.53109 2.53180 2.53309 2.53875 2.55453 2.56671 2.57029 2.57717 2.58944 2.61097 2.61858 2.62067 2.62440 2.63529 2.63865 2.64327 2.65154 2.65722 2.67453 2.67605 2.68809 2.68976 2.70157 2.70936 2.72541 2.74211 2.75264 2.75893 2.76635 2.76948 2.77818 2.79060 2.80496 2.81069 2.81715 2.81922 2.83002 2.84487 2.85644 2.85939 2.86610 2.87353 2.89582 2.89897 2.90587 2.91446 2.92695 2.93614 2.94780 2.94818 2.95830 2.98197 3.00465 3.01186 3.02696 3.04410 3.06318 3.07825 3.09064 3.10480 3.11723 3.12544 3.13175 3.14634 3.16397 3.18507 3.20465 3.22706 3.24676 3.25404 3.26289 3.28949 3.31814 3.32979 3.36313 3.38983 3.41243 3.45694 3.49090 3.50004 3.50228 3.59958 3.60110 3.66551 3.67319 3.68027 3.69654 3.73674 3.77716 3.78286 3.79869 3.80593 3.81168 3.83113 3.84488 3.84877 3.86914 3.88881 3.89804 3.93722 3.96685 3.99013 4.04037 4.09653 4.12310 4.14742 4.15199 4.18242 4.24590 4.29510 4.33854 4.34228 4.38883 4.41858 4.45257 4.74118 4.82347 4.83406 5.11706 5.21638 5.42895 5.47257 5.67398 9.77108 23.56146 23.75077 23.80400 23.83442 23.88369 23.89581 23.90868 23.91812 23.93191 23.95626 23.96014 23.98075 23.99552 24.00391 24.06428 24.08959 24.16881 25.82556 26.11555 26.57294 35.44418 35.48874 35.63478 49.98381 215.76269 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 44 45 Cl O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.340815 -0.289385 0.234493 -0.124106 -0.145004 0.652812 0.287420 -0.015529 -0.550683 -0.583418 -0.627372 -0.524033 -0.686217 -0.446537 0.619741 -0.078721 -0.756541 -0.359148 -0.713003 -0.570799 0.056727 0.761074 0.195119 0.177574 0.166751 0.170457 0.182786 0.255807 0.229728 0.157272 0.170473 0.159432 0.173365 0.169318 0.165667 0.156029 0.163144 0.292589 0.230993 0.162799 0.153404 0.178706 0.177690 0.221933 0.406374 1.00000 13.7945 4.0780 -1.4017 14.4528 -129.1771 -119.6096 -117.0562 14.0273 1.0794 -1.4847 -7.2295 2.3380 4.8914 14.0273 1.0794 -1.4847 205.1962 14.4009 -15.1440 63.4590 35.9899 -11.2328 30.5036 27.6193 -40.6547 -31.4829 -8613.2105 -2997.6518 -754.4091 151.3628 56.4294 110.3965 -198.3191 -47.3589 31.5060 -1725.2551 -1396.9065 -522.3862 12.5174 -82.0963 72.3241 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON07 APULGAR 2024-12-24T00:00:00.000 0 Electronic spectrum metconazole_cis CONF49 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.510885 RMSD=1.673e-09 PG=C01 [X(C17H23Cl1N3O1)] 0 4.8201869795 3.2567673395 1.6896623891 0 -2.2173631803 -0.818412759 -1.8851912223 0 -1.0598522023 -2.8351829088 -0.3239805547 0 -0.7804465095 -3.0953096976 -1.6228947399 0 0.7605132379 -4.0761274585 -0.410699182 0 -2.2297378243 -0.6235320727 -0.454451267 0 -3.5098340633 0.1699814736 -0.0066628096 0 -1.0358857882 0.2595404841 0.0318726022 0 -3.0764339981 1.6180489047 -0.3200233654 0 -1.6020256022 1.7092309246 0.112400822 0 -2.2305633642 -2.0505575976 0.1025516293 0 0.2426737362 0.1562776082 -0.8258686362 0 -3.7652005242 0.0198791384 1.507272942 0 -4.7721017553 -0.2404770208 -0.7691590796 0 1.3965298845 0.9249790063 -0.2214443061 0 -0.1138519707 -3.4523877119 0.3852012761 0 2.0793315147 0.4188895102 0.891588481 0 1.7976206949 2.1610920716 -0.7361914059 0 3.1266368231 1.1214526121 1.4817751686 0 2.843285056 2.8829769591 -0.1605755018 0 0.329257066 -3.8312282113 -1.6487539725 0 3.4938724711 2.3524678656 0.9465629053 0 -0.785087446 -0.0790298661 1.0405370402 0 -3.7166341615 2.3455766549 0.1843619948 0 -3.1722202811 1.806770341 -1.3953500169 0 -1.0405039821 2.3942802339 -0.5251515311 0 -1.5162046555 2.0896492975 1.1320188867 0 -3.1169530089 -2.5885274765 -0.2357755482 0 -2.196771585 -2.057077533 1.1882833478 0 0.0383280728 0.5362012142 -1.830192464 0 0.5457990734 -0.8868735074 -0.9379360999 0 -4.1159497044 -0.9843014323 1.7602864041 0 -2.8794660225 0.2339513099 2.1103462967 0 -4.5469568561 0.7218162229 1.8096233543 0 -4.6523085407 -0.1194254284 -1.847209921 0 -5.0435369028 -1.2821507098 -0.5716667579 0 -5.6117713255 0.3845150492 -0.4505086641 0 -2.1843600025 0.0291932547 -2.3444220192 0 -0.0990634018 -3.4280709655 1.4635688255 0 1.7953554859 -0.542689903 1.3067128415 0 1.2914970032 2.5731471443 -1.6024922762 0 3.6490890145 0.7177505568 2.3402985545 0 3.1435319389 3.8398088518 -0.5696324841 0 0.7848171551 -4.1618727661 -2.5690763669 0 -1.3003704609 -2.6033988816 -2.3521601111 Gaussian 16 24-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C17H23ClN3O)] 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 0 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s4;/rC:4.8202,3.2568,1.6897;-2.2174,-.8184,-1.8852;-1.0599,-2.8352,-.324;-.7804,-3.0953,-1.6229;.7605,-4.0761,-.4107;-2.2297,-.6235,-.4545;-3.5098,.17,-.0067;-1.0359,.2595,.0319;-3.0764,1.618,-.32;-1.602,1.7092,.1124;-2.2306,-2.0506,.1026;.2427,.1563,-.8259;-3.7652,.0199,1.5073;-4.7721,-.2405,-.7692;1.3965,.925,-.2214;-.1139,-3.4524,.3852;2.0793,.4189,.8916;1.7976,2.1611,-.7362;3.1266,1.1215,1.4818;2.8433,2.883,-.1606;.3293,-3.8312,-1.6488;3.4939,2.3525,.9466;-.7851,-.079,1.0405;-3.7166,2.3456,.1844;-3.1722,1.8068,-1.3954;-1.0405,2.3943,-.5252;-1.5162,2.0896,1.132;-3.117,-2.5885,-.2358;-2.1968,-2.0571,1.1883;.0383,.5362,-1.8302;.5458,-.8869,-.9379;-4.1159,-.9843,1.7603;-2.8795,.234,2.1103;-4.547,.7218,1.8096;-4.6523,-.1194,-1.8472;-5.0435,-1.2822,-.5717;-5.6118,.3845,-.4505;-2.1844,.0292,-2.3444;-.0991,-3.4281,1.4636;1.7954,-.5427,1.3067;1.2915,2.5731,-1.6025;3.6491,.7178,2.3403;3.1435,3.8398,-.5696;.7848,-4.1619,-2.5691;-1.3004,-2.6034,-2.3522; 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 metconazole_cis CONF49 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 44 45 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 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 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 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 1205 A 1073 A 1073 1546 1205 85 85 1995.3622306968 45 45 45 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 -0.0569220838 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.883343 0.000000 8.702958 2.800816 0.000000 9.093350 2.705141 1.353851 0.000000 8.640823 4.653448 2.204812 2.192254 0.000000 8.327988 1.444004 2.505405 3.094413 4.567705 0.000000 9.044060 2.485211 3.890259 4.552350 6.035607 1.571249 0.000000 6.784189 2.496599 3.115208 3.749470 4.713909 1.562565 2.475869 0.000000 8.311490 3.020612 4.888547 5.402294 6.866879 2.399927 1.543674 2.476532 0.000000 6.791718 3.279939 4.597399 5.173959 6.271012 2.481356 2.454220 1.558397 1.539216 0.000000 8.966588 2.338691 1.472458 2.484253 3.648685 1.531879 2.565006 2.601692 3.788501 3.811977 0.000000 6.074089 2.850257 3.301106 3.500692 4.284131 2.618945 3.840911 1.543081 3.661848 2.587456 3.442236 0.000000 9.177123 3.821956 4.338638 5.330207 6.398279 2.572933 1.542642 3.111817 2.523402 3.078783 2.935142 4.639527 0.000000 10.501834 2.847144 4.550987 4.981189 6.741701 2.590248 1.530750 3.853697 2.555608 3.824643 3.239705 5.030766 2.502754 0.000000 4.561907 4.343696 4.492565 4.781842 5.044938 3.949936 4.968758 2.534487 4.527413 3.117345 4.702616 1.512486 5.518254 6.301611 0.000000 8.429657 4.064144 1.333716 2.145764 1.336796 3.631035 4.980744 3.841015 5.914690 5.378791 2.554503 3.823123 5.162173 5.774791 4.670183 0.000000 4.025265 5.263365 4.681994 5.181752 4.862141 4.633200 5.666355 3.235596 5.430277 3.978003 5.029507 2.528228 5.890402 7.080606 1.400424 4.478088 0.000000 4.027552 5.130082 5.770427 5.921354 6.331228 4.904399 5.715401 3.497796 4.921839 3.532971 5.887933 2.538737 6.368901 6.994989 1.397789 6.035098 2.400895 0.000000 2.733294 6.607411 6.036755 6.533403 6.016215 5.956903 6.867568 4.491292 6.478516 4.957915 6.376794 3.817594 6.979365 8.325361 2.435740 5.711677 1.392395 2.786846 0.000000 2.733357 6.502672 6.925210 7.142109 7.268400 6.173940 6.909859 4.686942 6.055455 4.605755 7.081874 3.826315 7.392640 8.253512 2.435274 7.012801 2.786109 1.394943 2.424989 0.000000 9.030679 3.951991 2.162581 1.331798 1.333693 4.273655 5.783145 4.628446 6.561926 6.126027 3.576386 4.072449 6.446403 6.300083 5.079153 2.115854 5.251628 6.236727 6.492657 7.322265 0.000000 1.768916 7.119798 7.018719 7.385810 7.116196 6.601449 7.397553 5.073038 6.731459 5.203629 7.271049 4.305236 7.645228 8.831387 2.792993 6.857634 2.396388 2.396989 1.391658 1.389410 7.415427 0.000000 6.554999 3.340357 3.087683 4.023908 4.524573 2.149067 2.929655 1.093130 3.159346 2.174098 2.618423 2.143626 3.018062 4.381478 2.712948 3.501366 2.911186 3.852959 4.115512 4.835415 4.749004 4.922450 0.000000 8.716279 4.067148 5.844414 6.441321 7.850938 3.381501 2.193735 3.400178 1.092501 2.209453 4.641239 4.635700 2.676064 2.951421 5.322332 6.829112 6.148619 5.593609 7.071925 6.590927 7.608053 7.250683 3.899451 0.000000 8.688980 2.836068 5.211301 5.459189 7.144538 2.771269 2.172904 2.999135 1.095955 2.179068 4.243749 3.835353 3.459744 2.672631 4.798863 6.338984 5.893649 5.025868 6.958672 6.234516 6.641655 7.086546 3.897203 1.755616 0.000000 6.324317 3.681861 5.233367 5.604308 6.717361 3.244452 3.363618 2.206221 2.188521 1.091362 4.644011 2.597235 4.146384 4.574528 2.861856 5.989236 3.955085 2.855498 4.797177 3.931356 6.472687 4.767417 2.938347 2.769017 2.376263 0.000000 6.467070 4.248765 5.155789 5.917321 6.751313 3.222944 2.992704 2.188681 2.182922 1.091652 4.325670 3.265716 3.079407 4.432249 3.416481 5.765284 3.972043 3.804833 4.755598 4.615769 6.796706 5.020392 2.290430 2.409449 3.034798 1.750801 0.000000 10.043554 2.581306 2.073712 2.764089 4.156717 2.167066 2.795750 3.537509 4.207615 4.570225 1.090671 4.378271 3.203471 2.921875 5.719831 3.185982 6.108754 6.852907 7.462999 8.091196 3.926471 8.337528 3.655701 4.988138 4.546021 5.405900 5.130165 0.000000 8.816237 3.313753 2.045721 3.314608 3.921587 2.180531 2.848126 2.837545 4.068827 3.961859 1.086277 3.860912 2.622112 3.709979 4.877685 2.632563 4.950101 6.119782 6.207082 7.185105 4.192519 7.203190 2.434616 4.764578 4.749314 4.907892 4.202580 1.776828 0.000000 6.531235 2.631757 3.852390 3.728436 4.879558 2.895128 4.006099 2.167432 3.626672 2.800076 3.946478 1.093053 5.086462 4.986908 2.141012 4.565082 3.404049 2.632911 4.566103 4.020294 4.380867 4.790614 3.049198 4.629472 3.480094 2.513855 3.688424 4.718251 4.564204 0.000000 6.507259 2.921822 2.598262 2.665574 3.239664 2.829613 4.293294 2.180945 4.447137 3.529322 3.185116 1.092066 5.038449 5.359700 2.126009 2.961029 2.721011 3.301190 4.068058 4.482689 3.036672 4.768208 2.517583 5.465951 4.613958 3.667795 4.170883 4.099318 3.662223 1.754648 0.000000 9.891723 4.113594 4.136383 5.198832 6.168667 2.931384 2.195872 3.744509 3.490059 4.036144 2.727576 5.194874 1.093352 2.716966 6.161172 4.898887 6.411325 7.148162 7.547637 8.190024 6.283821 8.348986 3.525932 3.705547 4.317262 5.108464 4.074625 2.748781 2.271845 5.697499 5.387188 0.000000 8.282454 4.184516 4.319320 5.424661 6.179150 2.781297 2.209793 2.778398 2.803787 2.792864 3.109871 4.286624 1.092726 3.478319 4.919239 4.920756 5.109721 5.804463 6.103772 6.702559 6.399408 6.816300 2.372524 2.978125 3.853488 3.872293 2.501844 3.677917 2.562242 4.912507 4.720245 1.770755 0.000000 9.704831 4.631519 5.418894 6.367043 7.491284 3.507920 2.163109 3.962539 2.738807 3.539516 3.995726 5.496018 1.093286 2.761669 6.284230 6.253429 6.696436 6.986154 7.690984 7.947828 7.514523 8.249778 3.922309 2.442848 3.652243 4.532496 3.393460 4.145714 3.692111 5.857265 6.006091 1.760409 1.763228 0.000000 10.660034 2.533572 4.754083 4.888509 6.856945 2.839498 2.185548 4.093053 2.799017 4.060577 3.660012 5.007994 3.472596 1.091420 6.349987 6.057218 7.287371 6.930852 8.551837 8.248823 6.215534 8.959670 4.826605 3.328514 2.470844 4.594746 4.857053 3.324230 4.358713 4.736265 5.332549 3.748296 4.350873 3.753827 0.000000 11.090917 3.150819 4.282873 4.750428 6.443541 2.892228 2.186358 4.336166 3.513399 4.610891 2.992965 5.484316 2.766119 1.094424 6.816784 5.470587 7.467925 7.660576 8.760461 8.928563 6.043577 9.402278 4.709681 3.936071 3.704283 5.435309 5.168525 2.351844 3.435405 5.542169 5.615254 2.527279 3.764965 3.151669 1.769746 0.000000 11.029774 3.876513 5.576955 6.068391 7.778491 3.529069 2.158973 4.602938 2.822511 4.260258 4.203335 5.870904 2.715823 1.094166 7.032841 6.756282 7.807398 7.624758 8.979787 8.821244 7.382689 9.420053 5.072964 2.800066 2.977742 4.994118 4.710153 3.887057 4.506577 5.818089 6.306321 2.999793 3.747818 2.521071 1.767852 1.765034 0.000000 8.703720 0.964582 3.681216 3.500585 5.409734 2.000025 2.691063 2.649307 2.723683 3.032758 3.211725 2.865772 4.163496 3.041477 4.258197 4.884593 5.366814 4.794535 6.636227 6.179845 4.658871 6.962077 3.664372 3.756094 2.244189 3.195589 4.096041 3.488349 4.102766 2.337056 3.204863 4.648316 4.513320 4.828839 2.521919 3.610703 3.931960 0.000000 8.302843 4.744650 2.114229 3.178250 2.161418 4.010488 5.171162 4.065202 6.124481 5.520545 2.879792 4.266833 5.032974 6.081375 4.901542 1.078743 4.457765 6.298817 5.577064 7.150146 3.167420 6.825768 3.444657 6.932402 6.709789 6.224234 5.706439 3.563743 2.521068 5.155889 3.555384 4.711202 4.643207 6.093035 6.529964 5.761508 6.970614 5.549949 0.000000 4.871564 5.134801 4.008353 4.661891 4.062706 4.394270 5.511614 3.206980 5.572198 4.247320 4.464492 2.728970 5.592539 6.894351 2.156010 3.600083 1.085175 3.388790 2.138300 3.871212 4.658188 3.375886 2.635245 6.323273 6.123554 4.474776 4.233929 5.540352 4.271355 3.753842 2.591969 5.945105 4.806553 6.486665 7.190184 7.130607 7.668968 5.431019 3.455264 0.000000 4.874143 4.888220 6.034357 6.035294 6.776073 4.892428 5.601309 3.666147 4.651426 3.472705 6.057287 2.746713 6.462198 6.736331 2.152855 6.498692 3.388502 1.084633 3.871416 2.140833 6.476424 3.375921 4.281571 5.322219 4.533764 2.575050 3.948988 6.924249 6.433928 2.402380 3.601311 7.294121 6.054250 7.011241 6.529828 7.487228 7.332959 4.370783 6.881062 4.292527 0.000000 2.870785 7.391199 6.472700 7.061665 6.236435 6.646072 7.553705 5.242879 7.288382 5.789712 6.873235 4.684392 7.493507 9.027922 3.417527 5.947452 2.156900 3.869879 1.083048 3.404687 6.901234 2.153809 4.688940 7.845493 7.853107 5.745767 5.479261 7.959080 6.572739 5.519380 4.790830 7.970522 6.550494 8.213209 9.335379 9.383011 9.677974 7.513311 5.657308 2.468469 4.954426 0.000000 2.873243 7.222806 7.892040 8.037589 8.268379 6.986180 7.619176 5.536033 6.609576 5.246413 8.001822 4.695640 8.163087 8.907626 3.416063 8.043531 3.869157 2.158080 3.405587 1.083053 8.241933 2.152619 5.777888 7.061382 6.686089 4.426928 5.260401 8.979345 8.147538 4.705861 5.406051 9.022230 7.514053 8.632865 8.836451 9.657255 9.413213 6.786538 8.214037 4.954245 2.470074 4.297736 0.000000 9.458186 4.545273 3.194271 2.117278 2.160216 5.106764 6.616264 5.443233 7.305819 6.881657 4.548381 4.688189 7.403130 7.035367 5.635746 3.168396 5.885181 6.660715 7.057411 7.724511 1.078821 7.882597 5.671289 8.378030 7.256754 7.105812 7.620652 4.810771 5.238109 4.814052 3.666520 7.270341 7.392377 8.452884 6.813575 6.800894 8.128611 5.141159 4.193082 5.398279 6.822866 7.491111 8.578358 0.000000 9.388243 2.060367 2.055501 1.021824 3.191464 2.895668 4.251438 3.734968 5.010449 4.976327 2.682630 3.510892 5.277518 4.488007 4.925715 3.101895 5.574811 5.908407 6.940603 7.216179 2.158247 7.643753 4.260088 6.063385 4.885581 5.327503 5.848999 2.789136 3.692796 3.452775 2.890472 5.240342 5.518882 6.238415 4.202450 4.350534 5.579613 2.777056 4.084484 5.217029 5.837500 7.585931 8.027490 2.612260 0.000000 C17H23ClN3O(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 0 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s4;/rC:-6.1408,-.1861,.4585;2.5416,-.2547,-1.4191;2.3186,1.8576,.4066;2.486,2.3848,-.8291;1.4754,3.8948,.3975;2.1603,-.5971,-.0691;2.7162,-2.0115,.33;.6116,-.7292,.0919;1.6648,-2.9311,-.3272;.3079,-2.2481,-.0793;2.7928,.5133,.7756;-.2202,.1641,-.852;2.6994,-2.2128,1.8594;4.1308,-2.2738,-.1927;-1.6999,.0901,-.5478;1.7131,2.8014,1.1288;-2.227,.7479,.5705;-2.573,-.6476,-1.3523;-3.5811,.6717,.886;-3.9328,-.739,-1.0549;1.9557,3.6064,-.8128;-4.4194,-.078,.0662;.3762,-.4347,1.118;1.7135,-3.9459,.0745;1.8636,-3.0084,-1.4023;-.3857,-2.4273,-.9026;-.1683,-2.6396,.8216;3.8766,.5114,.6531;2.5482,.4048,1.8284;-.0456,-.1395,-1.8875;.0957,1.2063,-.7706;3.4628,-1.6071,2.355;1.7315,-1.976,2.308;2.9196,-3.2596,2.0849;4.1867,-2.1763,-1.2784;4.8593,-1.5866,.2487;4.4358,-3.2909,.071;2.1649,-.8807,-2.0489;1.4697,2.6578,2.1699;-1.574,1.3354,1.2077;-2.1932,-1.1607,-2.2292;-3.9772,1.1878,1.7518;-4.5981,-1.3143,-1.6869;1.9372,4.2425,-1.684;2.8078,1.7814,-1.5884; 0.3829851 0.1471979 0.1186299 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= 1073 RedAO= T EigKep= 1.22D-06 NBF= 1073 NBsUse= 1069 1.00D-06 EigRej= 8.52D-07 NBFU= 1069 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= 1186 1186 1186 1186 1186 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1361.51733354829 -1361.57435810167 -0.057024553382 -1361.57432024105 0.000037860626 -1361.57462994941 -0.000309708367 -1361.57465871069 -0.000028761279 -1361.57466256724 -0.000003856546 -1361.57466289240 -0.000000325162 -1361.57466290786 -0.000000015459 -1361.57466291161 -0.000000003753 -1361.57466291189 -0.000000000273 -1361.57466291159 0.000000000300 -1361.57466291157 0.000000000013 -1361.57466291 12 1.356048085466e+03 -7.156017865084e+03 2.443095672510e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412652691 LenY= 1411199461 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. PT37988S 2024-12-24T04:55:22.000 -101.56036 -19.15191 -14.47230 -14.45952 -14.36528 -10.29945 -10.29743 -10.25754 -10.25110 -10.24319 -10.19555 -10.19515 -10.19240 -10.19175 -10.18922 -10.18827 -10.18746 -10.18265 -10.16843 -10.16823 -10.16423 -10.16027 -9.47505 -7.23876 -7.23036 -7.23003 -1.16609 -1.05431 -0.97344 -0.93163 -0.89908 -0.86331 -0.84895 -0.79775 -0.79465 -0.76612 -0.75550 -0.71685 -0.71297 -0.69457 -0.69105 -0.68276 -0.64729 -0.63037 -0.61869 -0.59694 -0.58653 -0.56700 -0.55303 -0.53922 -0.52184 -0.51837 -0.50862 -0.48928 -0.48820 -0.48414 -0.47186 -0.46683 -0.45768 -0.44315 -0.43966 -0.42996 -0.42671 -0.42419 -0.41680 -0.40427 -0.39639 -0.39244 -0.38336 -0.37692 -0.37132 -0.36304 -0.35972 -0.35671 -0.34979 -0.34860 -0.34055 -0.33570 -0.32933 -0.32670 -0.32492 -0.31793 -0.29586 -0.27486 -0.25260 -0.07525 -0.03436 -0.03057 -0.02035 -0.01446 -0.00027 0.00154 0.00323 0.00363 0.01571 0.02117 0.02287 0.02464 0.03031 0.03363 0.03821 0.04167 0.04347 0.04789 0.05089 0.05471 0.05614 0.05944 0.06457 0.06699 0.06815 0.07164 0.07741 0.07842 0.08636 0.09019 0.09287 0.09682 0.09934 0.10254 0.10597 0.11207 0.11271 0.11436 0.11475 0.12101 0.12225 0.12314 0.12448 0.12723 0.13298 0.13510 0.13540 0.14002 0.14046 0.14568 0.14743 0.15375 0.15502 0.15637 0.15727 0.16257 0.16438 0.16614 0.16710 0.17205 0.17463 0.17692 0.17785 0.18393 0.18468 0.18920 0.19010 0.19094 0.19408 0.19665 0.19851 0.20131 0.20467 0.20682 0.20956 0.21105 0.21221 0.21428 0.21710 0.22120 0.22357 0.22423 0.22880 0.23263 0.23431 0.23531 0.23637 0.23900 0.24123 0.24337 0.24687 0.25117 0.25371 0.25489 0.25936 0.26020 0.26454 0.26857 0.27391 0.27637 0.27811 0.27996 0.28236 0.28511 0.28822 0.29092 0.29328 0.29587 0.29880 0.30585 0.30747 0.30867 0.31230 0.31572 0.31824 0.32050 0.32661 0.32812 0.33071 0.34125 0.34521 0.34922 0.35411 0.35504 0.35784 0.36246 0.36409 0.37357 0.37762 0.37795 0.38327 0.38707 0.38870 0.39202 0.39222 0.39889 0.40100 0.40261 0.40978 0.41475 0.41838 0.42332 0.42391 0.42621 0.42745 0.43350 0.43537 0.43952 0.44297 0.44353 0.45241 0.45857 0.46111 0.46591 0.46940 0.47477 0.47717 0.48209 0.48454 0.48862 0.49598 0.50077 0.50504 0.50756 0.51140 0.51585 0.52044 0.52699 0.52902 0.53435 0.53875 0.54022 0.54322 0.54623 0.54850 0.55563 0.55629 0.55819 0.56370 0.56657 0.56932 0.57344 0.57618 0.58057 0.58256 0.58555 0.58782 0.58903 0.59302 0.59796 0.59880 0.60226 0.60359 0.60475 0.60790 0.61443 0.61585 0.61957 0.62121 0.62465 0.62716 0.63495 0.63798 0.64001 0.64335 0.64728 0.65041 0.65455 0.65593 0.66004 0.66502 0.66722 0.67299 0.67975 0.68308 0.68505 0.69197 0.69663 0.70437 0.70770 0.70916 0.71127 0.71579 0.71879 0.72262 0.72526 0.72970 0.73346 0.74070 0.74164 0.75160 0.75203 0.75740 0.76427 0.76756 0.77262 0.77549 0.78012 0.78563 0.79224 0.79887 0.80103 0.80265 0.81137 0.82071 0.82657 0.83126 0.83147 0.83539 0.84111 0.84419 0.84857 0.85577 0.86675 0.87155 0.87599 0.87856 0.88683 0.89571 0.90323 0.90410 0.91525 0.91783 0.92375 0.92729 0.92970 0.93609 0.94538 0.95179 0.95882 0.96592 0.96743 0.97503 0.98049 0.98328 0.99420 0.99669 1.00429 1.00765 1.01270 1.02060 1.02201 1.03289 1.03654 1.04170 1.04564 1.05341 1.05832 1.06498 1.06822 1.07381 1.08447 1.08746 1.09120 1.09723 1.09870 1.10568 1.10778 1.11506 1.11983 1.12076 1.12311 1.13038 1.13130 1.13351 1.14414 1.14645 1.14790 1.15210 1.16117 1.16497 1.17057 1.17360 1.17733 1.18262 1.18797 1.19182 1.19237 1.19692 1.20112 1.20389 1.21042 1.21134 1.21459 1.22738 1.23100 1.23601 1.23714 1.24188 1.24486 1.25122 1.25570 1.25893 1.26461 1.26838 1.27194 1.27458 1.27935 1.28633 1.28750 1.29306 1.30062 1.30503 1.31272 1.31540 1.31814 1.32559 1.32966 1.33307 1.33686 1.34048 1.35229 1.35733 1.36122 1.36444 1.36839 1.37515 1.37930 1.38560 1.39251 1.39747 1.40386 1.40918 1.40992 1.41671 1.42088 1.42479 1.43188 1.43616 1.43985 1.44502 1.45037 1.45272 1.46543 1.46759 1.46934 1.47024 1.48199 1.48302 1.48553 1.49727 1.50302 1.50814 1.50990 1.51373 1.52022 1.52650 1.53093 1.53287 1.53466 1.54712 1.55413 1.55954 1.56414 1.56933 1.57858 1.58421 1.59284 1.59543 1.60631 1.61111 1.61320 1.61693 1.63008 1.63144 1.63938 1.64559 1.65501 1.66077 1.66240 1.67451 1.67613 1.68465 1.68980 1.70268 1.71085 1.71458 1.71807 1.72283 1.73024 1.73741 1.74469 1.75521 1.76164 1.77488 1.77853 1.79386 1.79984 1.80387 1.81311 1.82005 1.82476 1.83162 1.84615 1.85415 1.86177 1.86696 1.87740 1.88087 1.88803 1.89325 1.90376 1.91071 1.92304 1.93085 1.93577 1.93768 1.94652 1.95545 1.96569 1.97231 1.98088 1.98562 1.98781 2.00111 2.00661 2.01302 2.02110 2.02796 2.03921 2.04318 2.05563 2.05955 2.06064 2.08477 2.08858 2.09420 2.10260 2.10616 2.10896 2.11052 2.12117 2.13310 2.13734 2.14163 2.14916 2.15445 2.15615 2.16988 2.17885 2.18537 2.19411 2.20468 2.20992 2.21615 2.22545 2.23441 2.24111 2.25363 2.26484 2.27238 2.28340 2.29288 2.32050 2.32431 2.33157 2.33753 2.34265 2.36010 2.36744 2.37007 2.37625 2.37984 2.38363 2.39149 2.41240 2.41609 2.42842 2.44012 2.44486 2.45744 2.47340 2.48606 2.48986 2.49942 2.50411 2.51537 2.52211 2.53868 2.54602 2.55311 2.55860 2.57783 2.58693 2.60553 2.61689 2.63716 2.64770 2.65840 2.67153 2.67776 2.69336 2.70517 2.73321 2.75695 2.77169 2.77923 2.79054 2.80225 2.80414 2.80692 2.82023 2.82218 2.83438 2.85027 2.85581 2.85817 2.86492 2.87474 2.88280 2.88925 2.89245 2.89914 2.90663 2.90893 2.91520 2.92110 2.93125 2.93352 2.94012 2.94802 2.95231 2.95864 2.96024 2.97341 2.98290 2.98755 3.00821 3.01125 3.01810 3.02895 3.03124 3.03971 3.05193 3.06013 3.06656 3.07734 3.08462 3.08796 3.09340 3.09723 3.10742 3.12453 3.13166 3.13422 3.15178 3.15615 3.15817 3.16634 3.17405 3.18356 3.18482 3.19348 3.19561 3.20527 3.21211 3.22542 3.23833 3.24263 3.24489 3.25507 3.26237 3.27018 3.27338 3.27998 3.28727 3.29013 3.29575 3.30557 3.31210 3.31735 3.32267 3.32713 3.32899 3.33082 3.34112 3.35980 3.36501 3.36745 3.37753 3.38883 3.39094 3.40205 3.40885 3.41622 3.42026 3.43123 3.43731 3.44367 3.45571 3.46857 3.47463 3.47910 3.49092 3.50556 3.50979 3.52524 3.53869 3.53999 3.54490 3.55185 3.56007 3.57134 3.58143 3.58564 3.59384 3.60087 3.61060 3.61879 3.62664 3.64019 3.64144 3.65094 3.65792 3.67551 3.68599 3.69111 3.70237 3.70574 3.71138 3.73194 3.73695 3.74453 3.76630 3.77006 3.78162 3.79483 3.80225 3.80979 3.81528 3.82338 3.83628 3.84362 3.85532 3.86345 3.87489 3.89415 3.90108 3.90579 3.91538 3.92017 3.93180 3.93742 3.95754 3.96766 3.97278 3.98017 3.99285 3.99647 4.00222 4.01010 4.01683 4.01962 4.03467 4.04391 4.05574 4.06803 4.07779 4.09129 4.09416 4.12401 4.12774 4.13191 4.15208 4.16082 4.16699 4.17089 4.17861 4.19867 4.20840 4.22366 4.23306 4.24393 4.25603 4.26569 4.26956 4.28003 4.29619 4.29943 4.32068 4.32571 4.33224 4.34570 4.35150 4.36539 4.37116 4.37259 4.37938 4.39540 4.39604 4.40367 4.40596 4.41968 4.42642 4.43093 4.43644 4.45054 4.45551 4.46999 4.47073 4.47260 4.48208 4.49310 4.50637 4.50917 4.52071 4.52425 4.54686 4.54762 4.55465 4.55901 4.56582 4.57364 4.58814 4.60611 4.61333 4.61593 4.62349 4.62804 4.64591 4.65537 4.67512 4.67823 4.68556 4.69804 4.71594 4.72468 4.74026 4.74753 4.76361 4.77254 4.78727 4.79305 4.80799 4.83032 4.83712 4.84061 4.84625 4.85911 4.86145 4.87462 4.88342 4.90571 4.91573 4.91714 4.92743 4.93808 4.95820 4.97046 4.98395 4.98799 5.01219 5.04827 5.06055 5.08319 5.10554 5.11761 5.15186 5.16087 5.17531 5.19346 5.20418 5.22834 5.23519 5.26198 5.28414 5.31916 5.35834 5.37099 5.39835 5.41594 5.42031 5.43370 5.43920 5.49430 5.52806 5.55034 5.56049 5.59514 5.62140 5.66485 5.67348 5.69372 5.70668 5.72272 5.77412 5.80727 5.81884 5.83518 5.83762 5.85796 5.86142 5.87081 5.87762 5.89162 5.91518 5.92496 5.93595 5.94858 5.94937 5.96903 6.02664 6.04816 6.18315 6.21347 6.26473 6.34460 6.49729 6.57983 6.58430 6.70149 7.08408 7.11786 7.13781 7.15011 7.18461 7.19079 7.20991 7.22339 7.23368 7.24402 7.25206 7.26827 7.27197 7.29085 7.30066 7.30664 7.33006 7.34178 7.34885 7.36174 7.37577 7.37677 7.39328 7.40442 7.41050 7.42591 7.43272 7.45383 7.46992 7.47415 7.51751 7.51798 7.55763 7.56701 7.59069 7.60213 7.61373 7.62626 7.65658 7.67390 7.70592 7.70947 7.74138 7.74937 7.80740 7.81670 7.82793 7.84137 7.85858 7.87409 7.87826 7.88979 7.90383 7.91125 7.92682 7.94732 7.96172 7.97027 7.98369 8.01539 8.02877 8.04707 8.07055 8.11988 8.15101 8.15878 8.21492 8.24212 8.27532 8.28810 8.32042 8.34154 8.36592 8.38864 8.42831 8.44914 8.49519 8.53584 8.61966 8.69189 8.76675 8.77904 8.82187 8.88476 9.27461 9.36590 10.01916 10.10666 10.40235 10.43406 10.50366 10.53091 10.57337 10.62350 10.72435 10.82664 10.84925 10.96891 11.08329 11.26952 11.49921 12.26878 14.54104 14.56246 14.61073 14.91008 15.12033 24.00408 24.32423 24.39463 24.43190 24.45247 24.46301 24.48709 24.52895 24.57978 24.61081 24.94227 24.95313 24.95505 25.13328 25.35697 25.39603 25.77678 26.02925 27.05214 28.08177 36.11753 36.17423 36.31377 50.33646 216.02967 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 44 45 Cl O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.338522 -0.765124 -0.252452 -0.421280 -0.879378 0.880484 -0.316237 -0.341916 -0.283270 -0.272647 0.294023 -0.173268 -0.554350 -0.303912 0.785803 0.384514 -0.341094 -0.335081 -0.750040 -0.803268 0.667625 0.948431 0.124127 0.143476 0.158103 0.162988 0.161358 0.166247 0.201954 0.124941 0.239211 0.171130 0.162854 0.161028 0.154447 0.150885 0.153167 0.269355 0.266364 0.174856 0.156003 0.160076 0.164270 0.241203 0.302921 1.00000 13.8078 4.1899 -1.4256 14.4998 -128.8636 -118.9724 -116.9382 14.1322 0.9960 -1.5495 -7.2722 2.6190 4.6532 14.1322 0.9960 -1.5495 206.4824 17.4210 -15.1478 63.3535 37.0417 -11.9627 30.5696 27.8990 -40.1719 -30.8648 -8605.4640 -2981.8519 -754.8885 152.6285 56.9035 114.6918 -195.3503 -47.8834 31.1071 -1720.8563 -1394.3734 -522.1069 11.0241 -81.5550 72.4475 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON07 APULGAR 2024-12-24T00:00:00.000 0 Single Point metconazole_cis CONF49 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.5746629 RMSD=2.639e-09 Dipole=-3.5364484,-4.0775252,-1.8467401 Quadrupole=-12.4063451,8.8318283,3.5745168,1.2358952,-2.7060769,1.8891281 PG=C01 [X(C17H23Cl1N3O1)] 0 4.8201869795 3.2567673395 1.6896623891 0 -2.2173631803 -0.818412759 -1.8851912223 0 -1.0598522023 -2.8351829088 -0.3239805547 0 -0.7804465095 -3.0953096976 -1.6228947399 0 0.7605132379 -4.0761274585 -0.410699182 0 -2.2297378243 -0.6235320727 -0.454451267 0 -3.5098340633 0.1699814736 -0.0066628096 0 -1.0358857882 0.2595404841 0.0318726022 0 -3.0764339981 1.6180489047 -0.3200233654 0 -1.6020256022 1.7092309246 0.112400822 0 -2.2305633642 -2.0505575976 0.1025516293 0 0.2426737362 0.1562776082 -0.8258686362 0 -3.7652005242 0.0198791384 1.507272942 0 -4.7721017553 -0.2404770208 -0.7691590796 0 1.3965298845 0.9249790063 -0.2214443061 0 -0.1138519707 -3.4523877119 0.3852012761 0 2.0793315147 0.4188895102 0.891588481 0 1.7976206949 2.1610920716 -0.7361914059 0 3.1266368231 1.1214526121 1.4817751686 0 2.843285056 2.8829769591 -0.1605755018 0 0.329257066 -3.8312282113 -1.6487539725 0 3.4938724711 2.3524678656 0.9465629053 0 -0.785087446 -0.0790298661 1.0405370402 0 -3.7166341615 2.3455766549 0.1843619948 0 -3.1722202811 1.806770341 -1.3953500169 0 -1.0405039821 2.3942802339 -0.5251515311 0 -1.5162046555 2.0896492975 1.1320188867 0 -3.1169530089 -2.5885274765 -0.2357755482 0 -2.196771585 -2.057077533 1.1882833478 0 0.0383280728 0.5362012142 -1.830192464 0 0.5457990734 -0.8868735074 -0.9379360999 0 -4.1159497044 -0.9843014323 1.7602864041 0 -2.8794660225 0.2339513099 2.1103462967 0 -4.5469568561 0.7218162229 1.8096233543 0 -4.6523085407 -0.1194254284 -1.847209921 0 -5.0435369028 -1.2821507098 -0.5716667579 0 -5.6117713255 0.3845150492 -0.4505086641 0 -2.1843600025 0.0291932547 -2.3444220192 0 -0.0990634018 -3.4280709655 1.4635688255 0 1.7953554859 -0.542689903 1.3067128415 0 1.2914970032 2.5731471443 -1.6024922762 0 3.6490890145 0.7177505568 2.3402985545 0 3.1435319389 3.8398088518 -0.5696324841 0 0.7848171551 -4.1618727661 -2.5690763669 0 -1.3003704609 -2.6033988816 -2.3521601111