Gaussian 16 GINC-HAMILTON36 APULGAR Optimization metconazole_cis CONF20 octanol EM64L-G16RevC.01 30-Oct-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:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,20.2/rA:45nClONN2NCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/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;s5;/rC:-4.7484,-4.3864,1.5433;1.4852,.8517,-1.8081;1.4542,3.3403,-.583;2.1561,4.1218,.2544;2.3764,4.8014,-1.7967;1.3307,.8512,-.4047;2.6706,.5212,.3217;.3694,-.2675,.079;2.7107,-1.0091,.1793;1.2683,-1.4872,.3778;.6905,2.2017,-.0896;-.775,-.5678,-.8926;2.611,.8841,1.8083;3.9123,1.16,-.2922;-1.7717,-1.5241,-.2984;1.5786,3.7415,-1.8273;-2.6926,-1.0884,.6525;-1.7942,-2.8665,-.6637;-3.6089,-1.9576,1.2226;-2.7021,-3.7546,-.1034;2.7144,5.0108,-.5018;-3.6044,-3.2899,.8383;-.0801,.0749,1.0163;3.4093,-1.4571,.8883;3.0741,-1.2888,-.8153;1.0394,-2.3262,-.2812;1.1038,-1.8439,1.3948;.5671,2.3489,.9793;-.2984,2.2597,-.5456;-.3786,-.9904,-1.818;-1.2912,.3576,-1.1637;2.6026,1.963,1.9706;1.7423,.4654,2.3192;3.4966,.4945,2.3137;4.8054,.7375,.1737;3.9968,.9765,-1.3634;3.9591,2.2373,-.1291;1.9094,.0372,-2.101;1.1121,3.316,-2.6993;-2.7039,-.0471,.9535;-1.0961,-3.2336,-1.4064;-4.3191,-1.5967,1.9547;-2.7032,-4.7937,-.4047;3.3557,5.8083,-.166;2.6649,5.3511,-2.5983; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6517861/Gau-3736961.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6517861/" 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 CONF20 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 5 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 16 21 45 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 1.7344 1.4119 0.9639 1.3434 1.457 1.3133 1.2938 1.3269 1.3546 1.0139 1.5594 1.5523 1.5273 1.5374 1.5314 1.5254 1.5443 1.531 1.0945 1.5324 1.0915 1.0952 1.0912 1.0902 1.0861 1.0905 1.5036 1.0918 1.0938 1.091 1.0913 1.0916 1.0922 1.0902 1.0905 1.3937 1.3914 1.0766 1.3857 1.084 1.3881 1.0834 1.3867 1.0819 1.3845 1.0819 1.0771 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 21 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 5 5 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 21 45 45 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 20 110.4792 121.1568 111.3091 127.5305 105.1202 107.1867 125.8706 126.9397 111.659 112.1928 104.5131 103.5562 116.8189 108.2635 100.9489 111.6294 115.0464 109.0757 110.9988 108.8468 105.6072 113.9875 107.2026 113.7657 108.6879 107.3267 105.9014 111.409 110.2975 112.9717 110.5046 105.8257 106.0454 111.6096 110.5521 111.0429 111.4064 106.271 113.6665 106.6748 106.9878 111.7455 109.9305 107.5304 111.6809 110.0216 110.1265 109.2351 108.8599 106.7841 112.2785 113.2353 109.4694 107.6715 106.8795 106.9807 109.3883 112.8303 112.8559 106.8951 106.4547 108.0563 120.5833 121.3734 118.0383 106.2094 127.272 126.5042 121.4365 119.7819 118.7802 121.4593 119.7661 118.773 119.1133 120.2146 120.6717 119.082 120.1821 120.7354 110.1745 125.6994 124.126 119.5125 119.6168 120.8703 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 4 4 4 16 16 16 4 4 11 11 3 3 21 21 45 45 16 16 45 45 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 4 4 5 5 5 5 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 11 11 11 11 11 11 16 16 16 16 21 21 16 16 16 16 21 21 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 21 6 28 29 6 28 29 5 39 5 39 5 44 3 39 3 39 4 44 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 51.2817 -64.4647 178.4563 179.3331 -0.0244 -106.0195 17.5907 132.4433 73.2258 -163.1641 -48.3115 0.0545 -178.6244 -179.2523 2.0689 -0.0155 179.8972 -0.0614 178.6307 -179.461 -0.7689 0.049 -179.8654 179.4403 -0.4741 -79.604 164.6235 39.9521 41.3145 -74.4579 160.8707 160.2039 44.4314 -80.24 91.7559 -33.855 -152.4751 -28.8013 -154.4122 86.9677 -153.4325 80.9566 -37.6635 -56.0822 -176.8861 63.8011 67.8399 -52.9641 -172.2768 -175.8378 63.3583 -55.9544 -38.9455 -162.1464 80.6386 78.7095 -44.4914 -161.7064 -161.3661 75.433 -41.782 -70.5561 51.6451 170.9121 178.7539 -59.0448 60.2221 57.5098 179.711 -61.022 -170.344 -51.4993 71.3478 -56.5201 62.3245 -174.8283 63.5405 -177.6149 -54.7677 4.7483 -116.3022 125.64 130.4959 9.4454 -108.6124 -110.0012 128.9483 10.8906 -172.523 65.9969 -51.4463 66.2993 -55.1808 -172.624 -53.9736 -175.4537 67.1031 21.6443 143.0597 -98.6939 143.8525 -94.7322 23.5143 -97.8037 23.6116 141.8581 76.3803 -102.791 -161.6857 19.143 -45.4297 135.399 -179.2692 1.172 -0.0708 -179.6296 179.147 -1.3076 -0.0447 179.5007 0.1526 -179.6222 179.7157 -0.0591 0.0754 179.8316 -179.4744 0.2817 -179.9024 -0.1205 -0.1287 179.6532 179.7904 0.0087 0.0356 -179.746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1968.0668384116 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= 1.23D-06 NBF= 630 NBsUse= 628 1.00D-06 EigRej= 9.71D-07 NBFU= 628 Berny optimization. local minimum Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00139 0.00361 0.00391 0.00452 0.00625 0.00882 0.01125 0.01404 0.01605 0.01908 0.02175 0.02222 0.02231 0.02249 0.02267 0.02269 0.02276 0.02282 0.02316 0.02440 0.02529 0.02632 0.02731 0.02937 0.03804 0.04149 0.04216 0.04269 0.04464 0.04673 0.04891 0.04965 0.05273 0.05286 0.05459 0.05463 0.05501 0.05691 0.05751 0.05862 0.06298 0.06362 0.06760 0.07291 0.07441 0.07710 0.09280 0.09401 0.09926 0.10177 0.11931 0.12859 0.13423 0.13611 0.15524 0.15772 0.15958 0.15976 0.15999 0.16000 0.16004 0.16009 0.16011 0.16036 0.16046 0.16118 0.16401 0.16740 0.17513 0.18554 0.19361 0.20843 0.22000 0.22226 0.22504 0.23226 0.23778 0.24770 0.25008 0.25271 0.26017 0.26855 0.27197 0.28602 0.29128 0.29371 0.29677 0.29740 0.30290 0.30746 0.32717 0.34219 0.34361 0.34398 0.34554 0.34578 0.34620 0.34635 0.34683 0.34694 0.34796 0.34828 0.34914 0.35040 0.35196 0.35531 0.35587 0.35720 0.35763 0.35852 0.36359 0.36478 0.37941 0.40963 0.43106 0.43288 0.44739 0.45365 0.47101 0.47679 0.47995 0.48229 0.49864 0.53330 0.54879 0.58698 0.60983 0.68517 -1.68860987e-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 3.34438 2.72084 1.82323 2.58344 2.78144 2.49868 2.46535 2.52865 2.58080 1.91902 2.96760 2.94652 2.89478 2.92445 2.91242 2.89900 2.93737 2.90762 2.06620 2.91529 2.06429 2.07142 2.06381 2.06266 2.05196 2.05946 2.85714 2.06392 2.06812 2.06453 2.06455 2.06676 2.06795 2.06339 2.06464 2.64682 2.64176 2.03335 2.63138 2.05098 2.63649 2.04975 2.62996 2.04669 2.62538 2.04667 2.03602 1.91941 2.11020 1.93977 2.23294 1.82935 1.87272 2.19502 2.21542 1.94042 1.94696 1.81314 1.80971 2.04541 1.91137 1.75628 1.94538 1.99984 1.91551 1.93978 1.90268 1.83637 1.99315 1.86365 1.99268 1.89548 1.87692 1.85466 1.94194 1.90879 1.97513 1.92352 1.85999 1.85229 1.94026 1.92475 1.94076 1.94577 1.86140 1.98172 1.85238 1.86570 1.94980 1.91030 1.90028 1.95441 1.90882 1.91378 1.91501 1.90266 1.86711 1.94993 1.96627 1.90465 1.88796 1.87562 1.87584 1.90617 1.95372 1.96046 1.87833 1.86919 1.89233 2.10236 2.11810 2.06245 1.85663 2.20788 2.21865 2.11941 2.08894 2.07483 2.11869 2.08933 2.07517 2.07322 2.10681 2.10315 2.07382 2.10565 2.10372 1.92632 2.19131 2.16556 2.08149 2.08292 2.11878 0.85175 -1.15900 3.06683 3.11623 -0.00178 -1.94254 0.20606 2.23233 1.17116 -2.96343 -0.93716 0.00283 3.13731 -3.11311 0.02137 0.00001 3.14061 -0.00270 -3.13713 -3.13638 0.01238 0.00170 -3.13892 3.13525 -0.00536 -1.36283 2.89038 0.71934 0.73139 -1.29859 2.81356 2.83930 0.80933 -1.36171 1.55402 -0.64471 -2.71684 -0.53574 -2.73447 1.47658 -2.73184 1.35262 -0.71952 -1.07569 3.11333 1.00734 1.07196 -1.02220 -3.12819 3.12566 1.03150 -1.07449 -0.66222 -2.81932 1.41377 1.38985 -0.76725 -2.81734 -2.78733 1.33875 -0.71135 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0.00003 0.00004 0.00002 0.00003 0.00004 0.00002 0.00002 0.00003 -0.00005 -0.00007 -0.00006 -0.00006 -0.00008 -0.00007 -0.00008 -0.00011 -0.00009 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00005 -0.00007 -0.00006 -0.00003 -0.00004 -0.00004 -0.00006 -0.00008 -0.00007 -0.00010 -0.00011 -0.00012 -0.00010 -0.00011 -0.00012 -0.00014 -0.00015 -0.00016 -0.00007 -0.00007 -0.00007 -0.00007 -0.00008 -0.00008 -0.00003 -0.00003 -0.00003 0.00010 0.00011 0.00011 0.00011 0.00012 0.00013 0.00009 0.00010 0.00011 0.00033 0.00039 0.00032 0.00038 0.00034 0.00040 0.00006 0.00006 0.00000 0.00000 -0.00006 -0.00006 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00002 0.00001 3.34436 2.72085 1.82323 2.58346 2.78143 2.49868 2.46536 2.52866 2.58082 1.91902 2.96763 2.94650 2.89478 2.92446 2.91242 2.89899 2.93739 2.90763 2.06621 2.91527 2.06429 2.07143 2.06381 2.06266 2.05197 2.05947 2.85713 2.06392 2.06811 2.06454 2.06455 2.06677 2.06796 2.06339 2.06464 2.64683 2.64176 2.03335 2.63138 2.05098 2.63649 2.04975 2.62997 2.04670 2.62539 2.04667 2.03602 1.91941 2.11017 1.93977 2.23296 1.82935 1.87271 2.19501 2.21544 1.94044 1.94696 1.81313 1.80972 2.04537 1.91140 1.75627 1.94538 1.99986 1.91548 1.93981 1.90266 1.83639 1.99316 1.86369 1.99265 1.89546 1.87691 1.85465 1.94195 1.90880 1.97515 1.92351 1.85997 1.85228 1.94026 1.92475 1.94078 1.94576 1.86140 1.98170 1.85239 1.86570 1.94981 1.91034 1.90025 1.95439 1.90881 1.91378 1.91503 1.90266 1.86711 1.94994 1.96626 1.90464 1.88795 1.87562 1.87586 1.90618 1.95375 1.96045 1.87830 1.86920 1.89232 2.10234 2.11811 2.06244 1.85663 2.20790 2.21863 2.11941 2.08894 2.07483 2.11869 2.08933 2.07516 2.07323 2.10680 2.10315 2.07383 2.10563 2.10372 1.92632 2.19132 2.16555 2.08150 2.08292 2.11875 0.85076 -1.16000 3.06579 3.11619 -0.00182 -1.94263 0.20597 2.23220 1.17108 -2.96351 -0.93727 0.00283 3.13732 -3.11312 0.02137 0.00008 3.14064 -0.00266 -3.13710 -3.13633 0.01242 0.00162 -3.13895 3.13517 -0.00540 -1.36286 2.89039 0.71935 0.73137 -1.29857 2.81358 2.83930 0.80936 -1.36168 1.55412 -0.64459 -2.71674 -0.53567 -2.73438 1.47666 -2.73173 1.35275 -0.71940 -1.07567 3.11336 1.00737 1.07199 -1.02217 -3.12816 3.12568 1.03152 -1.07446 -0.66226 -2.81939 1.41371 1.38980 -0.76733 -2.81741 -2.78741 1.33864 -0.71143 -1.20574 0.92379 3.00584 -3.13591 -1.00638 1.07567 1.01897 -3.13469 -1.05263 -2.98420 -0.90591 1.22788 -1.00803 1.07025 -3.07914 1.10549 -3.09941 -0.96562 0.12413 -1.98840 2.23393 2.32316 0.21062 -1.85022 -1.86612 2.30453 0.24368 -3.03954 1.11707 -0.92518 1.12937 -0.99721 -3.03945 -0.97490 -3.10149 1.13946 0.34289 2.45509 -1.75331 2.47913 -1.69185 0.38293 -1.72341 0.38879 2.46358 1.28965 -1.82586 -2.87052 0.29716 -0.83112 2.33656 -3.11337 0.03046 0.00296 -3.13640 3.11323 -0.03103 -0.00285 3.13607 0.00036 -3.13920 3.13973 0.00017 -0.00057 3.14029 -3.13951 0.00134 3.14081 -0.00394 -0.00281 3.13563 -3.14071 0.00404 0.00162 -3.13681 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001251 0.000260 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.443054e-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 5 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 16 21 45 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 1.7698 1.4398 0.9648 1.3671 1.4719 1.3222 1.3046 1.3381 1.3657 1.0155 1.5704 1.5592 1.5318 1.5476 1.5412 1.5341 1.5544 1.5386 1.0934 1.5427 1.0924 1.0961 1.0921 1.0915 1.0859 1.0898 1.5119 1.0922 1.0944 1.0925 1.0925 1.0937 1.0943 1.0919 1.0926 1.4006 1.398 1.076 1.3925 1.0853 1.3952 1.0847 1.3917 1.0831 1.3893 1.0831 1.0774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 21 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 5 5 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 21 45 45 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 20 109.974 120.9056 111.1404 127.9378 104.8139 107.2987 125.7652 126.9343 111.178 111.5527 103.8852 103.689 117.1936 109.5136 100.6275 111.4619 114.5823 109.7508 111.1414 109.0155 105.2165 114.1994 106.7795 114.1719 108.603 107.5395 106.2643 111.265 109.3654 113.1666 110.2093 106.5697 106.1282 111.1685 110.2803 111.1976 111.4843 106.6504 113.5441 106.1336 106.8968 111.7155 109.4522 108.8781 111.9792 109.3676 109.6513 109.7219 109.0145 106.9773 111.7227 112.6588 109.1286 108.172 107.4652 107.478 109.2153 111.94 112.3259 107.6206 107.0968 108.4223 120.4563 121.358 118.1694 106.3769 126.5022 127.1195 121.4331 119.6876 118.8792 121.392 119.7096 118.8983 118.7869 120.7116 120.5014 118.821 120.6447 120.5344 110.3699 125.5528 124.0773 119.2605 119.3424 121.3969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 4 4 4 16 16 16 4 4 11 11 3 3 21 21 45 45 16 16 45 45 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 4 4 5 5 5 5 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 11 11 11 11 11 11 16 16 16 16 21 21 16 16 16 16 21 21 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 21 6 28 29 6 28 29 5 39 5 39 5 44 3 39 3 39 4 44 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 48.8016 -66.4058 175.7162 178.5468 -0.1019 -111.2995 11.8063 127.9029 67.1025 -169.7918 -53.6952 0.1619 179.7546 -178.368 1.2247 0.0007 179.9438 -0.1549 -179.7442 -179.7012 0.7094 0.0973 -179.8469 179.6368 -0.3074 -78.0845 165.6064 41.2152 41.9055 -74.4036 161.2052 162.6802 46.3711 -78.0201 89.039 -36.9391 -155.6635 -30.6957 -156.6738 84.6017 -156.5227 77.4992 -41.2252 -61.6327 178.3806 57.7161 61.419 -58.5677 -179.2323 179.0873 59.1006 -61.564 -37.9422 -161.5352 81.0031 79.6328 -43.9602 -161.422 -159.7023 76.7047 -40.7571 -69.083 52.93 172.2229 -179.6748 -57.6617 61.6311 58.3824 -179.6046 -60.3118 -170.979 -51.9012 70.3558 -57.7543 61.3234 -176.4195 63.3432 -177.5791 -55.322 7.1178 -113.9208 128.0018 133.1129 12.0743 -106.0032 -106.9129 132.0485 13.971 -174.1488 64.0074 -53.0044 64.7124 -57.1314 -174.1432 -55.8564 -177.7002 65.288 19.6404 140.6603 -100.4636 142.0371 -96.943 21.9332 -98.7495 22.2703 141.1465 73.8725 -104.6365 -164.487 17.004 -47.6389 133.8521 -178.3863 1.7419 0.1693 -179.7024 178.3788 -1.7744 -0.1632 179.6836 0.0201 -179.8637 179.8929 0.0091 -0.0323 179.9255 -179.8802 0.0775 179.9563 -0.225 -0.1597 179.659 -179.9505 0.231 0.0918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0559766346 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:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,20.2/rA:45nClONN2NCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/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;s5;/rC:-4.7484,-4.3864,1.5433;1.4852,.8517,-1.8081;1.4542,3.3403,-.583;2.1561,4.1218,.2544;2.3764,4.8014,-1.7967;1.3307,.8512,-.4047;2.6706,.5212,.3217;.3694,-.2675,.079;2.7107,-1.0091,.1793;1.2683,-1.4872,.3778;.6905,2.2017,-.0896;-.775,-.5678,-.8926;2.611,.8842,1.8083;3.9123,1.16,-.2922;-1.7717,-1.5241,-.2984;1.5786,3.7415,-1.8273;-2.6926,-1.0884,.6525;-1.7942,-2.8665,-.6637;-3.6089,-1.9576,1.2226;-2.7021,-3.7546,-.1034;2.7144,5.0108,-.5018;-3.6044,-3.2899,.8383;-.0802,.0749,1.0163;3.4093,-1.4571,.8883;3.0741,-1.2888,-.8153;1.0394,-2.3262,-.2812;1.1038,-1.8439,1.3948;.5671,2.3489,.9793;-.2984,2.2597,-.5456;-.3786,-.9904,-1.818;-1.2912,.3576,-1.1637;2.6026,1.963,1.9706;1.7423,.4655,2.3192;3.4966,.4945,2.3137;4.8054,.7375,.1737;3.9968,.9765,-1.3634;3.9591,2.2373,-.1291;1.9094,.0372,-2.101;1.1121,3.316,-2.6993;-2.7039,-.0471,.9535;-1.0961,-3.2336,-1.4064;-4.3191,-1.5967,1.9547;-2.7032,-4.7937,-.4046;3.3557,5.8083,-.166;2.6649,5.3511,-2.5983; 0.000000 8.804976 0.000000 10.133834 2.773975 0.000000 11.032777 3.924001 1.343381 0.000000 12.096838 4.048968 2.111510 2.172027 0.000000 8.257305 1.411912 2.498479 3.436907 4.316808 0.000000 8.978761 2.459808 3.200845 3.637825 4.784809 1.559446 0.000000 6.730639 2.461475 3.825065 4.742260 5.765407 1.552300 2.444655 0.000000 8.300868 2.985734 4.590994 5.161366 6.146421 2.388793 1.537437 2.457955 0.000000 6.779731 3.208749 4.925672 5.680158 6.745570 2.466680 2.450118 1.544330 1.532433 0.000000 8.697761 2.325323 1.457046 2.439891 3.537623 1.527349 2.629426 2.495686 3.802968 3.762994 0.000000 6.025189 2.821669 4.509827 5.647974 6.291035 2.585707 3.812180 1.530990 3.673404 2.575761 3.234618 0.000000 9.055949 3.787747 3.617875 3.619931 5.328782 2.556870 1.531397 3.056404 2.499564 3.077699 3.004379 4.568192 0.000000 10.447016 2.878263 3.298609 3.486498 4.228784 2.602476 1.525411 3.837697 2.524163 3.800975 3.392086 5.031638 2.486221 0.000000 4.521674 4.304752 5.843755 6.899937 7.711236 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7.894880 5.840001 5.361861 6.367013 6.348444 5.524565 4.808861 7.742295 6.356824 8.051838 9.572418 9.322373 9.361561 7.678278 9.039577 2.469856 4.954783 0.000000 2.872270 7.174251 9.223907 10.260330 11.074875 6.980332 7.662878 5.538800 6.702574 5.279589 7.841035 4.695204 8.178781 8.970328 3.416711 9.778437 3.869295 2.158678 3.405539 1.083051 11.308336 2.152218 5.785697 7.161551 6.848486 4.550687 5.174456 8.006327 7.550293 4.707459 5.415235 8.983290 7.494165 8.713636 9.434254 8.929415 9.743579 6.919690 9.383942 4.954564 2.471456 4.297667 0.000000 13.236692 5.704408 3.167549 2.120708 2.162143 5.424082 5.367064 6.823521 6.886290 7.651935 4.521350 7.710959 5.292855 4.703646 9.030182 3.211353 9.277699 10.192499 10.592022 11.411883 1.077413 11.573443 6.794838 7.345480 7.172913 8.498842 8.172936 4.603742 5.128378 8.004497 7.317571 4.367980 6.057183 5.757310 5.261219 5.106770 3.624925 6.391446 4.224521 8.558033 10.252263 10.940523 12.313895 0.000000 13.167064 4.778920 3.112774 3.169405 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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:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,20.2/rA:45nClONN2NCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/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;s5;/rC:6.777,-.3931,.5802;-1.7831,.2263,-1.6404;-3.4564,-1.2175,.1418;-4.2904,-1.2155,1.2249;-5.427,-1.4317,-.6376;-1.4712,.2762,-.2356;-2.0235,1.5911,.4217;.0667,.3602,.007;-.959,2.6126,-.0454;.397,1.8791,.0093;-2.0029,-1.0542,.3065;.9073,-.4659,-.9821;-2.0166,1.4984,1.9601;-3.4257,1.9992,-.0481;2.3746,-.4635,-.6174;-4.1371,-1.3498,-.984;2.8366,-1.2131,.4718;3.3002,.3041,-1.3305;4.1778,-1.1996,.8459;4.6487,.3328,-.9739;-5.4878,-1.3474,.7241;5.0697,-.4205,.1149;.2505,-.0382,1.0085;-.9831,3.5175,.566;-1.1801,2.9237,-1.073;1.0257,2.1473,-.8426;.9583,2.1429,.9075;-1.8055,-1.1628,1.3688;-1.5291,-1.8785,-.2262;.7774,-.0658,-1.9901;.5458,-1.4987,-.9992;-2.7543,.78,2.3252;-1.0398,1.217,2.3604;-2.2743,2.4752,2.3792;-3.6574,2.9979,.3347;-3.4959,2.0381,-1.1371;-4.2007,1.3249,.3239;-1.5428,1.0605,-2.0612;-3.729,-1.3781,-1.9792;2.1401,-1.8216,1.0397;2.9704,.8901,-2.1816;4.5229,-1.7855,1.6889;5.3557,.9308,-1.5356;-6.4032,-1.3869,1.2911;-6.2075,-1.5434,-1.2776; 0.6756946 0.1019620 0.0975506 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= 640 639 640 640 640 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= 1.02D-06 NBF= 630 NBsUse= 629 1.00D-06 EigRej= 7.20D-07 NBFU= 629 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= 639 639 639 639 639 MxSgAt= 45 MxSgA2= 45. 1 -8.61983073e+00 -2.06077695e+00 -1.44174163e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 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 -0.010005505 -0.009651330 0.006186296 0.001082986 0.000137469 -0.014041028 -0.007523892 -0.008670091 -0.000636735 0.003117251 0.001208932 0.018824199 0.004877616 0.007615441 -0.008942846 -0.002847609 0.001314652 0.010130953 0.003686646 0.000247687 0.000807009 -0.003306859 -0.000839886 0.002001117 0.003685646 -0.004458715 -0.000395010 -0.000365387 -0.005475495 0.000671806 -0.006611415 -0.001310351 0.003921848 -0.001516288 0.001207359 -0.003127841 -0.000132322 0.002106942 0.006161212 0.004334750 0.002532592 -0.002225313 0.000146334 0.001092602 -0.001717866 -0.006441171 -0.004560101 -0.013303723 -0.000150537 0.004611525 0.001418357 0.003009857 -0.001907777 -0.003586581 -0.002946719 0.002747831 0.003620266 0.000779716 -0.004652942 -0.002031516 0.009605136 0.011903431 0.002638494 0.005069468 0.004672113 -0.002909723 0.000425463 0.000182796 -0.000516898 0.000623065 0.000097615 0.000832151 -0.000415932 0.000648792 -0.001551503 -0.000674640 -0.000297963 -0.000441834 -0.000171592 -0.000026547 0.001116194 0.001051833 0.000082926 -0.000144793 0.001023121 -0.000484090 -0.001277147 0.001319017 0.000513016 -0.000328090 0.000018816 0.000780554 -0.000246487 -0.000153128 0.001399311 -0.000863280 -0.001128197 -0.000761209 -0.000279224 0.001497680 -0.000874023 0.000226184 0.001010752 -0.001073715 0.001193295 -0.001378370 -0.000662581 -0.001496929 -0.001078106 0.001662445 0.000186654 0.000393956 -0.000100684 -0.000144756 0.000248755 -0.001329012 0.001019545 0.000207971 0.001098631 0.000159271 0.000721464 -0.000177827 -0.000663850 -0.000932582 -0.000319686 0.000753267 -0.000552969 -0.001043191 0.000167678 0.000026007 0.000086387 0.000095197 0.000369916 0.000726171 -0.001258023 0.018824199 0.003973642 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1361.52031243324 -1361.52031320454 -0.000000771294 -1361.52031321004 -0.000000005502 -1361.52031321093 -0.000000000890 -1361.52031321131 -0.000000000379 -1361.52031321143 -0.000000000125 -1361.52031321130 0.000000000128 -1361.52031321 7 1.356334875841e+03 -7.081391531221e+03 2.406717501994e+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) PT133946.700S 2024-10-30T20:33:20.000 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 0.328300 -0.243068 0.128869 -0.030189 -0.179776 0.165156 0.461183 0.293396 -0.524687 -0.604997 -0.793958 -0.583285 -0.668912 -0.603340 0.764738 0.172455 -0.606846 -0.183158 -0.827234 -0.656325 0.042244 0.715732 0.183742 0.175487 0.167229 0.166655 0.180420 0.229159 0.241657 0.155567 0.159435 0.155109 0.170892 0.161821 0.163699 0.166602 0.149055 0.286057 0.235914 0.158184 0.149556 0.175357 0.175121 0.215205 0.411781 1.00000 -101.56073 -19.14307 -14.46242 -14.43926 -14.39876 -10.31380 -10.29311 -10.25171 -10.24300 -10.24190 -10.19388 -10.19385 -10.19192 -10.19137 -10.18688 -10.18644 -10.18450 -10.17770 -10.16817 -10.16724 -10.16228 -10.16167 -9.47529 -7.23970 -7.23023 -7.22992 -1.15711 -1.04909 -0.99958 -0.91486 -0.89961 -0.86121 -0.84788 -0.79859 -0.79443 -0.76544 -0.75449 -0.72528 -0.70818 -0.69413 -0.68868 -0.66095 -0.64501 -0.62958 -0.62874 -0.59869 -0.58474 -0.56595 -0.54496 -0.53713 -0.51960 -0.51456 -0.51122 -0.49957 -0.48787 -0.47906 -0.47124 -0.46830 -0.45394 -0.43925 -0.43177 -0.42760 -0.42414 -0.42057 -0.41317 -0.40154 -0.39662 -0.39327 -0.38231 -0.38134 -0.37607 -0.36964 -0.36126 -0.35103 -0.35015 -0.34395 -0.33696 -0.33254 -0.32868 -0.32440 -0.32301 -0.31492 -0.28955 -0.27296 -0.25042 -0.06071 -0.03639 -0.03147 -0.02726 -0.01118 -0.00280 0.00426 0.00564 0.00926 0.01154 0.02202 0.02381 0.03012 0.03095 0.03225 0.03828 0.04231 0.04684 0.05000 0.05230 0.05601 0.06217 0.06510 0.06617 0.06760 0.07270 0.07578 0.07956 0.08657 0.08693 0.09258 0.09665 0.10013 0.10186 0.10347 0.10564 0.11152 0.11466 0.11708 0.11842 0.12214 0.12315 0.12529 0.12808 0.12976 0.13573 0.14119 0.14385 0.14609 0.14792 0.15319 0.15366 0.15485 0.15828 0.16146 0.16286 0.16566 0.16965 0.17104 0.17229 0.17573 0.18020 0.18366 0.18776 0.18872 0.19006 0.19190 0.19377 0.19785 0.19953 0.20132 0.20194 0.20709 0.20870 0.20934 0.21346 0.21496 0.21689 0.21909 0.22243 0.22352 0.22708 0.23211 0.23349 0.23741 0.23953 0.24106 0.24420 0.24624 0.24739 0.25157 0.25400 0.25890 0.26029 0.26107 0.26913 0.27126 0.27731 0.28363 0.28593 0.28633 0.28855 0.29117 0.29454 0.29649 0.30202 0.30369 0.30569 0.30693 0.30975 0.31501 0.31741 0.32105 0.32321 0.33375 0.33651 0.33831 0.34115 0.34479 0.34850 0.35453 0.36103 0.37079 0.37213 0.37674 0.37785 0.37877 0.39192 0.39810 0.40075 0.40409 0.41483 0.42406 0.43050 0.43380 0.44135 0.44769 0.45137 0.45838 0.46250 0.47761 0.48734 0.49683 0.50621 0.51199 0.52147 0.52321 0.53290 0.53635 0.53948 0.54371 0.55168 0.55486 0.56077 0.56328 0.56884 0.57662 0.58164 0.58394 0.58573 0.59222 0.60040 0.60450 0.60720 0.61631 0.62046 0.62326 0.63270 0.63767 0.64276 0.64845 0.65609 0.66316 0.66579 0.67174 0.67480 0.68080 0.68135 0.68474 0.68665 0.69118 0.69864 0.69947 0.70737 0.71158 0.71232 0.71873 0.72062 0.72682 0.72991 0.73551 0.74168 0.74938 0.75110 0.75736 0.76302 0.76498 0.77203 0.78319 0.78398 0.78998 0.79548 0.79990 0.80763 0.81040 0.82089 0.82176 0.82673 0.83642 0.84247 0.84791 0.85561 0.86024 0.86120 0.86284 0.86515 0.87068 0.87506 0.88596 0.89545 0.90118 0.91309 0.92467 0.92911 0.93875 0.94303 0.94408 0.95784 0.96334 0.98298 0.98765 0.99131 1.00987 1.01314 1.01846 1.03202 1.03965 1.04624 1.06265 1.06855 1.07207 1.08013 1.08872 1.09783 1.10565 1.11801 1.13133 1.14273 1.14658 1.15836 1.17628 1.18245 1.18924 1.20127 1.20978 1.21482 1.23662 1.25184 1.26751 1.27680 1.28308 1.29092 1.30424 1.31713 1.31843 1.33110 1.33990 1.35820 1.36983 1.39953 1.41002 1.41969 1.42616 1.44190 1.45427 1.46957 1.47145 1.47498 1.49541 1.50300 1.50987 1.51194 1.52940 1.53792 1.54667 1.55202 1.56056 1.56351 1.57422 1.57526 1.58891 1.59592 1.59877 1.60446 1.60746 1.61186 1.61664 1.62227 1.62255 1.63253 1.64405 1.64683 1.64814 1.66380 1.66850 1.67712 1.68045 1.68815 1.69464 1.69688 1.70064 1.71196 1.72050 1.72632 1.73181 1.73981 1.74695 1.75502 1.76143 1.77098 1.77470 1.77976 1.79324 1.79638 1.80894 1.81492 1.82251 1.82670 1.83953 1.84544 1.86492 1.87809 1.88286 1.88663 1.89558 1.90719 1.91656 1.91895 1.93185 1.93456 1.94568 1.95860 1.96290 1.96474 1.97928 1.98788 1.99473 2.00221 2.02677 2.03447 2.04525 2.06016 2.06967 2.07625 2.08487 2.09357 2.10725 2.11017 2.12732 2.13839 2.16053 2.16670 2.18696 2.19429 2.19840 2.21696 2.22269 2.23172 2.24184 2.24405 2.25385 2.26446 2.27319 2.27648 2.28108 2.29595 2.30721 2.32567 2.33651 2.34592 2.35055 2.36891 2.38450 2.40356 2.40530 2.41465 2.42176 2.44538 2.45596 2.46486 2.47115 2.47933 2.49110 2.50908 2.51945 2.52619 2.53522 2.53968 2.54330 2.54564 2.56136 2.57618 2.58267 2.59735 2.60663 2.60905 2.61892 2.62728 2.63735 2.64493 2.65348 2.66183 2.66874 2.67955 2.68642 2.69128 2.69921 2.71661 2.71873 2.73066 2.74199 2.75140 2.76318 2.76842 2.77466 2.77763 2.78388 2.80109 2.80605 2.81583 2.82448 2.83243 2.83799 2.86075 2.86185 2.87758 2.88163 2.88943 2.89449 2.89969 2.90967 2.91957 2.93481 2.94046 2.94540 2.94828 2.96707 2.97958 3.01323 3.01464 3.03223 3.05522 3.08257 3.09059 3.10272 3.11618 3.12946 3.13212 3.15430 3.16766 3.18925 3.20641 3.23005 3.25070 3.26188 3.27278 3.30363 3.31807 3.36237 3.39085 3.40457 3.42800 3.45959 3.46724 3.49524 3.50853 3.55815 3.60282 3.64914 3.66943 3.67407 3.68105 3.69538 3.79598 3.80068 3.80827 3.81533 3.82764 3.83451 3.84436 3.85339 3.87173 3.88349 3.90908 3.92262 3.97506 3.98800 4.04591 4.09914 4.12401 4.14721 4.15180 4.16009 4.24985 4.29429 4.34220 4.35747 4.39600 4.41504 4.54959 4.74360 4.83365 4.88565 5.00463 5.21229 5.44484 5.48059 5.67758 9.77247 23.56240 23.75735 23.79552 23.86000 23.88542 23.90054 23.91067 23.91787 23.93107 23.94955 23.95431 23.98197 24.00961 24.01948 24.06398 24.09082 24.17038 25.82699 26.11862 26.59634 35.45137 35.49242 35.62606 49.99145 215.76419 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 0.331516 -0.249772 0.173101 -0.052428 -0.188186 0.309355 0.407708 0.167488 -0.570561 -0.568275 -0.791483 -0.777602 -0.661346 -0.560884 1.062340 0.156619 -0.664580 -0.275594 -0.879951 -0.735900 0.038376 0.862015 0.178541 0.177036 0.169731 0.170785 0.179515 0.230187 0.245066 0.158637 0.165105 0.158001 0.171646 0.162897 0.165120 0.166831 0.142799 0.285056 0.239325 0.162083 0.152133 0.178101 0.178239 0.219170 0.412042 1.00000 -8.98657521e+00 -1.53578835e+00 -1.46502787e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -22.8416 -3.9036 -3.7237 23.4700 -48.9309 -123.6986 -128.1689 29.7932 12.0253 -1.3500 51.3352 -23.4324 -27.9028 29.7932 12.0253 -1.3500 -869.3786 -13.7437 -28.6743 -60.9895 -150.4076 -91.4049 -33.3822 -1.5411 -8.7019 -40.2927 -8566.9460 -1475.0692 -848.5884 1201.4267 253.7461 85.4980 11.3846 105.7611 -17.5173 -1968.4079 -1887.0632 -359.3608 43.5117 64.3486 59.6320 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1361.5203132 7.606E-9 4.523E-6 -14.9816768,30.3204793,-15.3388025,22.832896,-12.0347899,-17.6393694 C01 [X(C17H23Cl1N3O1)] 4.8089352 7.2257501 -3.1505817 -0.000003348 0.000010792 -0.000007928 -0.000002709 -0.000002428 -0.000004419 0.000002146 -0.000005315 -0.000005696 -0.000001411 0.000001034 0.000007773 0.000010152 0.000000761 -0.000002292 -0.000009595 -0.000003694 -0.000001467 0.000008168 0.000002788 0.000007340 0.000002613 0.000004472 -0.000002874 -0.000000444 -0.000007152 0.000004063 -0.000002588 -0.000003321 0.000006638 0.000002773 0.000001994 0.000001050 -0.000002838 -0.000002821 -0.000002195 -0.000003237 0.000000676 0.000003892 0.000000508 -0.000003861 0.000004164 -0.000000309 0.000005656 -0.000007066 0.000005425 -0.000007407 -0.000004443 -0.000006126 0.000005476 -0.000003661 0.000000179 -0.000001994 -0.000000052 0.000000003 0.000009657 -0.000007625 0.000001079 0.000008849 -0.000005552 0.000012499 -0.000001284 0.000002492 -0.000016979 -0.000006570 0.000004365 -0.000001215 0.000001033 0.000000619 -0.000003737 -0.000000909 0.000006500 -0.000000373 -0.000003957 0.000004501 -0.000002414 0.000001040 0.000000609 -0.000005024 0.000000617 0.000001720 0.000002037 -0.000001301 -0.000001063 0.000003825 0.000002856 -0.000003018 0.000000868 0.000001535 -0.000001353 0.000001293 0.000001329 0.000000029 -0.000000700 -0.000001083 0.000001577 -0.000003591 -0.000000936 -0.000000298 -0.000001946 -0.000001464 0.000003142 0.000000771 -0.000005018 0.000005598 0.000003382 -0.000003792 0.000005363 0.000000943 -0.000001923 0.000003604 0.000005207 -0.000000042 0.000001376 0.000007816 -0.000003267 -0.000000709 -0.000002286 0.000004888 -0.000004665 -0.000001617 0.000000622 -0.000000456 -0.000006394 0.000007130 -0.000005512 -0.000005417 0.000002469 -0.000001677 0.000006402 -0.000002986 -0.000000538 0.000006211 -0.000003144 -0.000001852 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:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,20.2/rA:45nClONN2NCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/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;s5;/rC:-4.6881,-4.54,1.6392;1.4485,.8124,-1.8657;1.4831,3.3611,-.6154;2.0408,4.2072,.3022;2.6281,4.7651,-1.7353;1.2827,.8626,-.4363;2.6347,.5592,.3026;.3259,-.2599,.0691;2.6916,-.9818,.1723;1.2433,-1.4839,.3459;.6414,2.2315,-.1885;-.8525,-.5565,-.8747;2.5649,.9537,1.7908;3.8691,1.214,-.3307;-1.8232,-1.5478,-.2738;1.8327,3.6948,-1.8461;-2.6877,-1.159,.7574;-1.8649,-2.8773,-.7039;-3.5664,-2.0634,1.3481;-2.7371,-3.8008,-.1268;2.7352,5.0555,-.4052;-3.5771,-3.3798,.8965;-.0915,.0851,1.019;3.3863,-1.4152,.8954;3.0683,-1.2488,-.8219;1.0246,-2.3041,-.3412;1.0707,-1.8658,1.3538;.4321,2.3924,.8647;-.2911,2.3021,-.7482;-.4697,-.9433,-1.8216;-1.3856,.3721,-1.1009;2.5177,2.0375,1.92;1.7074,.5118,2.3036;3.4678,.6017,2.2977;4.771,.8208,.1483;3.9418,.9995,-1.3988;3.8797,2.298,-.1946;1.9122,.004,-2.1155;1.5381,3.1957,-2.7528;-2.6794,-.1316,1.1071;-1.2099,-3.2041,-1.5043;-4.2315,-1.7495,2.1432;-2.7601,-4.8276,-.4703;3.3144,5.8738,-.0107;3.0606,5.2654,-2.5059; Gaussian 16 GINC-HAMILTON36 APULGAR Optimization metconazole_cis CONF20 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:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,20.2/rA:45nClONN2NCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/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;s5;/rC:-4.6881,-4.54,1.6392;1.4485,.8124,-1.8657;1.4831,3.3611,-.6154;2.0408,4.2072,.3022;2.6281,4.7651,-1.7353;1.2827,.8626,-.4363;2.6347,.5592,.3026;.3259,-.2599,.0691;2.6916,-.9818,.1723;1.2433,-1.4839,.3459;.6414,2.2315,-.1885;-.8525,-.5565,-.8747;2.5649,.9537,1.7908;3.8691,1.214,-.3307;-1.8232,-1.5478,-.2738;1.8327,3.6948,-1.8461;-2.6877,-1.159,.7574;-1.8649,-2.8773,-.7039;-3.5664,-2.0634,1.3481;-2.7371,-3.8008,-.1268;2.7352,5.0555,-.4052;-3.5771,-3.3798,.8965;-.0915,.0851,1.019;3.3863,-1.4152,.8954;3.0683,-1.2488,-.8219;1.0246,-2.3041,-.3412;1.0707,-1.8658,1.3538;.4321,2.3924,.8647;-.2911,2.3021,-.7482;-.4697,-.9433,-1.8216;-1.3856,.3721,-1.1009;2.5177,2.0375,1.92;1.7074,.5118,2.3036;3.4678,.6017,2.2977;4.771,.8208,.1483;3.9418,.9995,-1.3988;3.8797,2.298,-.1946;1.9122,.004,-2.1155;1.5381,3.1957,-2.7528;-2.6794,-.1316,1.1071;-1.2099,-3.2041,-1.5043;-4.2315,-1.7495,2.1432;-2.7601,-4.8276,-.4703;3.3144,5.8738,-.0107;3.0606,5.2654,-2.5059; Optimization metconazole_cis CONF20 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 5 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 16 21 45 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 1.7698 1.4398 0.9648 1.3671 1.4719 1.3222 1.3046 1.3381 1.3657 1.0155 1.5704 1.5592 1.5318 1.5476 1.5412 1.5341 1.5544 1.5386 1.0934 1.5427 1.0924 1.0961 1.0921 1.0915 1.0859 1.0898 1.5119 1.0922 1.0944 1.0925 1.0925 1.0937 1.0943 1.0919 1.0926 1.4006 1.398 1.076 1.3925 1.0853 1.3952 1.0847 1.3917 1.0831 1.3893 1.0831 1.0774 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 16 16 21 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 5 5 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 21 45 45 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 20 109.974 120.9056 111.1404 127.9378 104.8139 107.2987 125.7652 126.9343 111.178 111.5527 103.8852 103.689 117.1936 109.5136 100.6275 111.4619 114.5823 109.7508 111.1414 109.0155 105.2165 114.1994 106.7795 114.1719 108.603 107.5395 106.2643 111.265 109.3654 113.1666 110.2093 106.5697 106.1282 111.1685 110.2803 111.1976 111.4843 106.6504 113.5441 106.1336 106.8968 111.7155 109.4522 108.8781 111.9792 109.3676 109.6513 109.7219 109.0145 106.9773 111.7227 112.6588 109.1286 108.172 107.4652 107.478 109.2153 111.94 112.3259 107.6206 107.0968 108.4223 120.4563 121.358 118.1694 106.3769 126.5022 127.1195 121.4331 119.6876 118.8792 121.392 119.7096 118.8983 118.7869 120.7116 120.5014 118.821 120.6447 120.5344 110.3699 125.5528 124.0773 119.2605 119.3424 121.3969 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 16 4 4 4 16 16 16 4 4 11 11 3 3 21 21 45 45 16 16 45 45 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 4 4 5 5 5 5 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 11 11 11 11 11 11 16 16 16 16 21 21 16 16 16 16 21 21 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 21 6 28 29 6 28 29 5 39 5 39 5 44 3 39 3 39 4 44 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 48.8016 -66.4058 175.7162 178.5468 -0.1019 -111.2995 11.8063 127.9029 67.1025 -169.7918 -53.6952 0.1619 179.7546 -178.368 1.2247 0.0007 179.9438 -0.1549 -179.7442 -179.7012 0.7094 0.0973 -179.8469 179.6368 -0.3074 -78.0845 165.6064 41.2152 41.9055 -74.4036 161.2052 162.6802 46.3711 -78.0201 89.039 -36.9391 -155.6635 -30.6957 -156.6738 84.6017 -156.5227 77.4992 -41.2252 -61.6327 178.3806 57.7161 61.419 -58.5677 -179.2323 179.0873 59.1006 -61.564 -37.9422 -161.5352 81.0031 79.6328 -43.9602 -161.422 -159.7023 76.7047 -40.7571 -69.083 52.93 172.2229 -179.6748 -57.6617 61.6311 58.3824 -179.6046 -60.3118 -170.979 -51.9012 70.3558 -57.7543 61.3234 -176.4195 63.3432 -177.5791 -55.322 7.1178 -113.9208 128.0018 133.1129 12.0743 -106.0032 -106.9129 132.0485 13.971 -174.1488 64.0074 -53.0044 64.7124 -57.1314 -174.1432 -55.8564 -177.7002 65.288 19.6404 140.6603 -100.4636 142.0371 -96.943 21.9332 -98.7495 22.2703 141.1465 73.8725 -104.6365 -164.487 17.004 -47.6389 133.8521 -178.3863 1.7419 0.1693 -179.7024 178.3788 -1.7744 -0.1632 179.6836 0.0201 -179.8637 179.8929 0.0091 -0.0323 179.9255 -179.8802 0.0775 179.9563 -0.225 -0.1597 179.659 -179.9505 0.231 0.0918 -179.7267 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00082 0.00131 0.00254 0.00287 0.00380 0.00488 0.00619 0.00900 0.01156 0.01251 0.01318 0.01565 0.01713 0.01741 0.01843 0.02044 0.02078 0.02216 0.02290 0.02559 0.02601 0.02650 0.02865 0.02914 0.03826 0.03909 0.04038 0.04161 0.04274 0.04278 0.04347 0.04455 0.04548 0.04624 0.04678 0.04706 0.04858 0.04952 0.05453 0.05515 0.05851 0.06165 0.06185 0.06401 0.06895 0.07511 0.07625 0.08038 0.08482 0.09182 0.09419 0.10038 0.10740 0.11143 0.11268 0.11432 0.11708 0.11751 0.12007 0.12122 0.12276 0.12496 0.13041 0.13809 0.14407 0.14990 0.15112 0.15382 0.16150 0.17134 0.17670 0.17813 0.18323 0.18642 0.19254 0.19828 0.20223 0.20823 0.21213 0.22553 0.23325 0.24172 0.24813 0.25022 0.25553 0.26275 0.26753 0.27147 0.27667 0.28666 0.29339 0.29801 0.31094 0.31451 0.32363 0.32819 0.32947 0.32999 0.33169 0.33237 0.33380 0.33571 0.33616 0.33876 0.33919 0.34014 0.34357 0.34456 0.34830 0.35307 0.35628 0.35657 0.35933 0.36080 0.36088 0.37832 0.38200 0.40827 0.41661 0.43290 0.45394 0.46141 0.46265 0.46534 0.48114 0.50207 0.51796 0.52242 0.62795 Angle between quadratic step and forces= 74.75 degrees. 1 2 0.00045971 0.00000017 0.00000013 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 3.34438 2.72084 1.82323 2.58344 2.78144 2.49868 2.46535 2.52865 2.58080 1.91902 2.96760 2.94652 2.89478 2.92445 2.91242 2.89900 2.93737 2.90762 2.06620 2.91529 2.06429 2.07142 2.06381 2.06266 2.05196 2.05946 2.85714 2.06392 2.06812 2.06453 2.06455 2.06676 2.06795 2.06339 2.06464 2.64682 2.64176 2.03335 2.63138 2.05098 2.63649 2.04975 2.62996 2.04669 2.62538 2.04667 2.03602 1.91941 2.11020 1.93977 2.23294 1.82935 1.87272 2.19502 2.21542 1.94042 1.94696 1.81314 1.80971 2.04541 1.91137 1.75628 1.94538 1.99984 1.91551 1.93978 1.90268 1.83637 1.99315 1.86365 1.99268 1.89548 1.87692 1.85466 1.94194 1.90879 1.97513 1.92352 1.85999 1.85229 1.94026 1.92475 1.94076 1.94577 1.86140 1.98172 1.85238 1.86570 1.94980 1.91030 1.90028 1.95441 1.90882 1.91378 1.91501 1.90266 1.86711 1.94993 1.96627 1.90465 1.88796 1.87562 1.87584 1.90617 1.95372 1.96046 1.87833 1.86919 1.89233 2.10236 2.11810 2.06245 1.85663 2.20788 2.21865 2.11941 2.08894 2.07483 2.11869 2.08933 2.07517 2.07322 2.10681 2.10315 2.07382 2.10565 2.10372 1.92632 2.19131 2.16556 2.08149 2.08292 2.11878 0.85175 -1.15900 3.06683 3.11623 -0.00178 -1.94254 0.20606 2.23233 1.17116 -2.96343 -0.93716 0.00283 3.13731 -3.11311 0.02137 0.00001 3.14061 -0.00270 -3.13713 -3.13638 0.01238 0.00170 -3.13892 3.13525 -0.00536 -1.36283 2.89038 0.71934 0.73139 -1.29859 2.81356 2.83930 0.80933 -1.36171 1.55402 -0.64471 -2.71684 -0.53574 -2.73447 1.47658 -2.73184 1.35262 -0.71952 -1.07569 3.11333 1.00734 1.07196 -1.02220 -3.12819 3.12566 1.03150 -1.07449 -0.66222 -2.81932 1.41377 1.38985 -0.76725 -2.81734 -2.78733 1.33875 -0.71135 -1.20573 0.92380 3.00586 -3.13592 -1.00639 1.07567 1.01896 -3.13469 -1.05264 -2.98415 -0.90585 1.22794 -1.00800 1.07030 -3.07910 1.10555 -3.09934 -0.96555 0.12423 -1.98829 2.23405 2.32326 0.21074 -1.85011 -1.86598 2.30468 0.24384 -3.03947 1.11714 -0.92510 1.12944 -0.99713 -3.03937 -0.97488 -3.10145 1.13949 0.34279 2.45498 -1.75342 2.47902 -1.69197 0.38281 -1.72350 0.38869 2.46347 1.28932 -1.82625 -2.87084 0.29678 -0.83146 2.33616 -3.11343 0.03040 0.00296 -3.13640 3.11330 -0.03097 -0.00285 3.13607 0.00035 -3.13921 3.13972 0.00016 -0.00056 3.14029 -3.13950 0.00135 3.14083 -0.00393 -0.00279 3.13564 -3.14073 0.00403 0.00160 -3.13682 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 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Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.002394 0.000460 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.487104e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 652 A 630 A 630 993 652 85 85 1956.8804076488 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 -0.0562614459 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 8.865155 0.000000 10.275881 2.839012 0.000000 11.116665 4.071250 1.367099 0.000000 12.308486 4.126953 2.129922 2.192599 0.000000 8.315490 1.439805 2.512821 3.508034 4.327384 0.000000 9.022862 2.484517 3.165378 3.696084 4.673629 1.570384 0.000000 6.776754 2.480657 3.862545 4.790704 5.814360 1.559229 2.460940 0.000000 8.323010 2.986267 4.576194 5.231317 6.055546 2.399459 1.547550 2.475543 0.000000 6.796575 3.194721 4.945188 5.746870 6.730412 2.473779 2.472270 1.554391 1.542703 0.000000 8.808998 2.340549 1.471873 2.470304 3.571865 1.531850 2.647899 2.524565 3.828728 3.801587 0.000000 6.074517 2.854967 4.568330 5.696454 6.416736 2.601054 3.846028 1.538648 3.719940 2.596580 3.236656 0.000000 9.099978 3.825731 3.571465 3.616079 5.192693 2.571463 1.541188 3.074130 2.526290 3.126698 3.041431 4.589605 0.000000 10.498283 2.894257 3.222454 3.564098 4.015418 2.612259 1.534085 3.858292 2.541819 3.825052 3.387269 5.071912 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1.304608 1.365700 4.437395 4.552791 5.855195 6.065022 6.749301 3.522126 6.677310 4.655736 4.006092 8.024902 2.177715 8.329400 9.174876 9.667579 10.414215 0.000000 1.769772 7.103597 8.563297 9.459212 10.572104 6.587299 7.379361 5.064716 6.750657 5.208974 7.103524 4.304804 7.569860 8.834823 2.793197 9.318627 2.396299 2.396964 1.391714 1.389291 10.615680 0.000000 6.550188 3.349920 3.985298 4.696037 6.073286 2.147331 2.858346 1.093386 3.098490 2.167018 2.569560 2.139374 2.899383 4.333819 2.708560 4.994127 2.890803 3.858581 4.098708 4.838561 5.892649 4.916265 0.000000 8.689813 4.042362 5.358868 5.811560 6.759542 3.374473 2.194180 3.373913 1.092375 2.213404 4.691271 4.673120 2.662426 2.940890 5.340705 6.003471 6.080989 5.680650 6.997506 6.650642 6.632163 7.235195 3.789565 0.000000 8.777828 2.821688 4.879207 5.664615 6.098777 2.791997 2.172886 3.048360 1.096147 2.179405 4.289976 3.981828 3.454127 2.635894 4.931177 5.197603 5.969419 5.196339 7.027913 6.379471 6.326859 7.187145 3.892577 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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:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,20.2/rA:45nClONN2NCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/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;s5;/rC:6.777,-.3931,.5802;-1.7831,.2263,-1.6404;-3.4564,-1.2175,.1418;-4.2904,-1.2155,1.2249;-5.427,-1.4317,-.6376;-1.4712,.2762,-.2356;-2.0235,1.5911,.4217;.0667,.3602,.007;-.959,2.6126,-.0454;.397,1.8791,.0093;-2.0029,-1.0542,.3065;.9073,-.4659,-.9821;-2.0166,1.4984,1.9601;-3.4257,1.9992,-.0481;2.3746,-.4635,-.6174;-4.1371,-1.3498,-.984;2.8366,-1.2131,.4718;3.3002,.3041,-1.3305;4.1778,-1.1996,.8459;4.6487,.3328,-.9739;-5.4878,-1.3474,.7241;5.0697,-.4205,.1149;.2505,-.0382,1.0085;-.9831,3.5175,.566;-1.1801,2.9237,-1.073;1.0257,2.1473,-.8426;.9583,2.1429,.9075;-1.8055,-1.1628,1.3688;-1.5291,-1.8785,-.2262;.7774,-.0658,-1.9901;.5458,-1.4987,-.9992;-2.7543,.78,2.3252;-1.0398,1.217,2.3604;-2.2743,2.4752,2.3792;-3.6574,2.9979,.3347;-3.4959,2.0381,-1.1371;-4.2007,1.3249,.3239;-1.5428,1.0605,-2.0612;-3.729,-1.3781,-1.9792;2.1401,-1.8216,1.0397;2.9704,.8901,-2.1816;4.5229,-1.7855,1.6889;5.3557,.9308,-1.5356;-6.4032,-1.3869,1.2911;-6.2075,-1.5434,-1.2776; 0.6756946 0.1019620 0.0975506 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= 1.02D-06 NBF= 630 NBsUse= 629 1.00D-06 EigRej= 7.20D-07 NBFU= 629 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= 639 639 639 639 639 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1361.52031321138 -1361.52031321 1 1.356334875707e+03 -7.081391518898e+03 2.406717489804e+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. 13957 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= 800000000 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= 2.50D+02 7.29D+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= 3.58D+01 1.26D+00. 135 vectors produced by pass 2 Test12= 4.62D-14 1.00D-09 XBig12= 2.22D-01 3.61D-02. 135 vectors produced by pass 3 Test12= 4.62D-14 1.00D-09 XBig12= 7.35D-04 2.52D-03. 135 vectors produced by pass 4 Test12= 4.62D-14 1.00D-09 XBig12= 2.33D-06 2.00D-04. 116 vectors produced by pass 5 Test12= 4.62D-14 1.00D-09 XBig12= 4.76D-09 9.07D-06. 31 vectors produced by pass 6 Test12= 4.62D-14 1.00D-09 XBig12= 6.65D-12 2.74D-07. 3 vectors produced by pass 7 Test12= 4.62D-14 1.00D-09 XBig12= 6.64D-15 6.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 825 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 301.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 377.218 11.388 250.711 11.105 -21.033 277.637 390.316 15.011 276.271 16.334 -29.032 326.475 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT103897.100S Fri Nov 1 02:46:39 2024 -101.56073 -19.14307 -14.46242 -14.43926 -14.39876 -10.31380 -10.29311 -10.25171 -10.24300 -10.24190 -10.19388 -10.19385 -10.19192 -10.19137 -10.18688 -10.18644 -10.18450 -10.17770 -10.16817 -10.16724 -10.16228 -10.16167 -9.47529 -7.23970 -7.23023 -7.22992 -1.15711 -1.04909 -0.99958 -0.91486 -0.89961 -0.86121 -0.84788 -0.79859 -0.79443 -0.76544 -0.75449 -0.72528 -0.70818 -0.69413 -0.68868 -0.66095 -0.64501 -0.62958 -0.62874 -0.59869 -0.58474 -0.56595 -0.54496 -0.53713 -0.51960 -0.51456 -0.51122 -0.49957 -0.48787 -0.47906 -0.47124 -0.46830 -0.45394 -0.43925 -0.43177 -0.42760 -0.42414 -0.42057 -0.41317 -0.40154 -0.39662 -0.39327 -0.38231 -0.38134 -0.37607 -0.36964 -0.36126 -0.35103 -0.35015 -0.34395 -0.33696 -0.33254 -0.32868 -0.32440 -0.32301 -0.31492 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3.98800 4.04591 4.09914 4.12401 4.14721 4.15180 4.16009 4.24985 4.29429 4.34220 4.35747 4.39600 4.41504 4.54959 4.74360 4.83365 4.88565 5.00463 5.21229 5.44484 5.48059 5.67758 9.77247 23.56240 23.75735 23.79552 23.86000 23.88542 23.90054 23.91067 23.91787 23.93107 23.94955 23.95431 23.98197 24.00961 24.01948 24.06398 24.09082 24.17038 25.82699 26.11862 26.59634 35.45137 35.49242 35.62606 49.99145 215.76419 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 0.331516 -0.249772 0.173100 -0.052428 -0.188186 0.309355 0.407708 0.167488 -0.570561 -0.568275 -0.791483 -0.777602 -0.661346 -0.560884 1.062341 0.156619 -0.664580 -0.275594 -0.879951 -0.735901 0.038376 0.862015 0.178541 0.177036 0.169732 0.170785 0.179515 0.230187 0.245066 0.158637 0.165105 0.158001 0.171646 0.162897 0.165120 0.166831 0.142799 0.285056 0.239325 0.162083 0.152133 0.178101 0.178239 0.219170 0.412042 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 0.331516 0.035284 0.173100 -0.052428 0.223856 0.309355 0.407708 0.346029 -0.223793 -0.217976 -0.316230 -0.453861 -0.168801 -0.086134 1.062341 0.395944 -0.502497 -0.123461 -0.701850 -0.557662 0.257546 0.862015 1.00000 -8.98657613e+00 -1.53578893e+00 -1.46502737e+00 3.77217711e+02 1.13884903e+01 2.50710693e+02 1.11046712e+01 -2.10330207e+01 2.77637410e+02 -13.9171 -0.0020 -0.0015 -0.0013 4.7009 17.0279 26.7105 35.7123 39.5568 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.7697 35.0874 39.5114 63.6111 79.3566 100.4689 104.6050 128.7087 141.7143 167.3105 186.5173 227.5431 245.4362 265.8772 280.1008 287.6763 304.4881 316.9913 331.1547 350.3953 378.1143 392.5097 396.0805 409.3354 419.4889 428.9453 448.6655 487.1236 526.3677 542.4519 596.5417 624.0201 644.4390 654.7371 661.6820 693.7769 708.7737 717.7007 735.6440 765.2581 789.9306 818.1193 833.2609 854.4740 873.2417 881.0798 883.3128 901.2984 905.5744 943.5573 952.4079 962.8042 967.9712 975.5547 982.0966 996.5645 1007.2405 1022.9353 1026.0171 1043.4243 1062.5396 1069.6825 1091.9493 1102.7260 1119.2195 1121.9183 1129.5921 1135.0699 1146.9855 1195.7686 1202.4770 1205.7618 1225.2655 1225.3972 1237.7415 1248.6685 1268.0959 1279.9194 1299.5962 1317.4900 1327.7873 1331.7943 1339.5252 1347.3483 1361.0001 1376.6796 1386.9437 1400.3365 1411.8567 1413.4901 1431.1019 1434.5199 1451.0746 1481.6652 1483.5984 1487.0396 1492.9821 1500.3489 1504.1459 1511.9462 1514.7448 1517.3224 1576.2927 1582.7802 1611.0725 1627.6524 3018.7459 3030.3726 3034.8397 3037.4994 3042.5165 3053.6074 3073.1523 3087.5472 3088.4067 3093.2404 3093.5634 3104.3616 3106.1395 3108.8717 3163.1082 3170.5904 3179.5076 3196.1827 3197.8263 3289.7588 3306.9660 3579.1126 3809.7164 5.1119 6.4856 4.0868 4.6275 3.1034 3.9420 3.6463 4.2300 5.8895 1.6860 1.7785 2.3036 3.5261 1.6114 3.1802 2.7529 2.4829 2.9712 2.1152 3.3941 2.5166 2.6721 3.3071 3.0907 2.8637 2.9461 2.5671 3.2700 2.8694 2.6550 3.6059 2.8610 6.8666 4.9925 3.8394 4.1402 1.1907 3.7985 4.7661 2.8263 1.7155 2.6472 1.2525 2.1063 2.5909 1.6718 2.0609 1.8301 1.4588 1.9362 2.0879 1.3686 1.4122 4.2182 1.3657 2.3355 4.4172 1.5486 3.8350 2.2648 2.2174 1.8854 2.9304 2.6210 2.4516 1.6461 1.6441 1.5790 1.4451 1.6301 1.1264 2.1112 2.8711 2.0096 2.3231 1.5908 1.4865 1.8120 1.3655 2.2527 1.5007 1.5458 1.6123 1.6327 1.4341 1.4833 1.3685 1.5332 1.4886 1.4172 2.0891 1.3366 3.7561 1.0832 1.0894 1.0904 1.0892 1.0619 1.0528 1.0560 2.3082 1.0837 3.6781 4.3920 6.5612 5.8626 1.0676 1.0374 1.0413 1.0621 1.0803 1.0634 1.0964 1.1013 1.0997 1.1014 1.1022 1.0741 1.0930 1.1007 1.0898 1.0899 1.1025 1.0941 1.0947 1.1041 1.1066 1.0860 1.0664 0.0018 0.0047 0.0038 0.0110 0.0115 0.0234 0.0235 0.0413 0.0697 0.0278 0.0365 0.0703 0.1251 0.0671 0.1470 0.1342 0.1356 0.1759 0.1367 0.2455 0.2120 0.2426 0.3057 0.3051 0.2969 0.3194 0.3045 0.4572 0.4684 0.4603 0.7560 0.6564 1.6802 1.2610 0.9904 1.1741 0.3524 1.1528 1.5197 0.9752 0.6307 1.0439 0.5124 0.9061 1.1640 0.7647 0.9474 0.8759 0.7048 1.0156 1.1159 0.7475 0.7796 2.3652 0.7761 1.3666 2.6403 0.9547 2.3786 1.4528 1.4750 1.2711 2.0586 1.8778 1.8094 1.2207 1.2360 1.1986 1.1202 1.3733 0.9596 1.8084 2.5396 1.7779 2.0969 1.4613 1.4084 1.7489 1.3588 2.3038 1.5589 1.6154 1.7045 1.7463 1.5652 1.6563 1.5510 1.7714 1.7483 1.6683 2.5209 1.6206 4.6597 1.4011 1.4127 1.4206 1.4304 1.4083 1.4034 1.4223 3.1203 1.4700 5.3845 6.4826 10.0338 9.1508 5.7322 5.6128 5.6504 5.7738 5.8917 5.8424 6.1011 6.1858 6.1801 6.2088 6.2147 6.0987 6.2129 6.2680 6.4240 6.4550 6.5667 6.5852 6.5956 7.0404 7.1304 8.1969 9.1196 1.4456 2.5413 0.0834 9.6462 0.3004 1.6478 23.6798 2.4101 8.1048 70.7690 62.3572 66.4796 2.5720 2.6877 1.7609 4.1941 1.1493 2.1348 10.4247 1.5452 20.1248 1.0715 6.6638 8.3929 0.1675 5.8988 10.7616 2.9398 3.7855 34.4193 2.3442 83.6249 0.2518 33.8393 37.8758 15.2380 85.2982 3.0086 33.6978 20.2135 3.9889 21.1196 0.0971 40.7195 26.1037 14.3688 29.8749 12.5257 17.0297 0.8860 3.4777 0.1233 3.1038 5.5512 0.1049 3.9926 10.1755 3.9619 59.1162 19.5780 8.1083 15.5927 54.5729 66.2011 2.9910 17.2419 54.4099 25.9931 9.6948 27.2438 0.3163 2.7448 5.8158 3.0341 4.3697 3.8712 12.2348 3.8948 33.5465 0.4055 5.4040 5.1677 2.5818 2.4826 10.9492 49.8866 4.6832 9.7939 9.1318 18.7488 11.3328 12.1533 68.5791 11.2322 14.0481 5.9225 2.1894 2.5142 17.9422 12.9036 113.4811 8.0656 29.9924 78.7865 1.9598 2.8303 51.9527 34.1608 38.9863 47.2108 21.8353 37.4695 22.6154 19.3787 19.6805 84.8912 58.5007 25.8759 19.3653 58.2449 13.5410 11.9472 0.4762 3.3276 1.1285 33.5395 51.4845 365.5366 87.8774 0.04 0.13 -0.08 0.03 0.00 0.02 -0.06 0.02 -0.04 -0.08 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Gaussian 16 1-Nov-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:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,20.2/rA:45nClONN2NCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/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;s5;/rC:-4.6881,-4.54,1.6392;1.4485,.8124,-1.8657;1.4831,3.3611,-.6154;2.0408,4.2072,.3022;2.6281,4.7651,-1.7353;1.2827,.8626,-.4363;2.6347,.5592,.3026;.3259,-.2599,.0691;2.6916,-.9818,.1723;1.2433,-1.4839,.3459;.6414,2.2315,-.1885;-.8525,-.5565,-.8747;2.5649,.9537,1.7908;3.8691,1.214,-.3307;-1.8232,-1.5478,-.2738;1.8327,3.6948,-1.8461;-2.6877,-1.159,.7574;-1.8649,-2.8773,-.7039;-3.5664,-2.0634,1.3481;-2.7371,-3.8008,-.1268;2.7352,5.0555,-.4052;-3.5771,-3.3798,.8965;-.0915,.0851,1.019;3.3863,-1.4152,.8954;3.0683,-1.2488,-.8219;1.0246,-2.3041,-.3412;1.0707,-1.8658,1.3538;.4321,2.3924,.8647;-.2911,2.3021,-.7482;-.4697,-.9433,-1.8216;-1.3856,.3721,-1.1009;2.5177,2.0375,1.92;1.7074,.5118,2.3036;3.4678,.6017,2.2977;4.771,.8208,.1483;3.9418,.9995,-1.3988;3.8797,2.298,-.1946;1.9122,.004,-2.1155;1.5381,3.1957,-2.7528;-2.6794,-.1316,1.1071;-1.2099,-3.2041,-1.5043;-4.2315,-1.7495,2.1432;-2.7601,-4.8276,-.4703;3.3144,5.8738,-.0107;3.0606,5.2654,-2.5059; 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 CONF20 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 1956.8804076488 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 -0.0562614459 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.865155 0.000000 10.275881 2.839012 0.000000 11.116665 4.071250 1.367099 0.000000 12.308486 4.126953 2.129922 2.192599 0.000000 8.315490 1.439805 2.512821 3.508034 4.327384 0.000000 9.022862 2.484517 3.165378 3.696084 4.673629 1.570384 0.000000 6.776754 2.480657 3.862545 4.790704 5.814360 1.559229 2.460940 0.000000 8.323010 2.986267 4.576194 5.231317 6.055546 2.399459 1.547550 2.475543 0.000000 6.796575 3.194721 4.945188 5.746870 6.730412 2.473779 2.472270 1.554391 1.542703 0.000000 8.808998 2.340549 1.471873 2.470304 3.571865 1.531850 2.647899 2.524565 3.828728 3.801587 0.000000 6.074517 2.854967 4.568330 5.696454 6.416736 2.601054 3.846028 1.538648 3.719940 2.596580 3.236656 0.000000 9.099978 3.825731 3.571465 3.616079 5.192693 2.571463 1.541188 3.074130 2.526290 3.126698 3.041431 4.589605 0.000000 10.498283 2.894257 3.222454 3.564098 4.015418 2.612259 1.534085 3.858292 2.541819 3.825052 3.387269 5.071912 2.503872 0.000000 4.562969 4.336920 5.928310 6.955743 7.861432 3.934889 4.964347 2.528780 4.571953 3.129097 4.512745 1.511932 5.456671 6.327136 0.000000 11.067060 2.907898 1.322244 2.218368 1.338102 3.211059 3.884905 4.645241 5.165487 5.654269 2.511530 5.121258 4.612694 3.549397 6.581942 0.000000 4.026241 5.279708 6.301655 7.166766 8.340610 4.612639 5.611383 3.219311 5.413971 3.965793 4.844956 2.528743 5.755132 7.057383 1.400638 7.125378 0.000000 4.028061 5.093359 7.080500 8.152098 8.925024 4.895510 5.750551 3.499635 5.012178 3.564289 5.713767 2.537717 6.365749 7.053789 1.397958 7.626819 2.400994 0.000000 2.734358 6.614223 7.666623 8.476761 9.721467 5.938006 6.813600 4.476412 6.458729 4.947026 6.205914 3.817919 6.847758 8.297344 2.436178 8.515236 1.392466 2.787116 0.000000 2.733479 6.467161 8.327061 9.334880 10.234524 6.164566 6.931798 4.685888 6.124246 4.629738 6.914233 3.825697 7.375168 8.296403 2.435706 8.945466 2.786249 1.395170 2.425192 0.000000 12.302768 4.668206 2.117307 1.304608 1.365700 4.437395 4.552791 5.855195 6.065022 6.749301 3.522126 6.677310 4.655736 4.006092 8.024902 2.177715 8.329400 9.174876 9.667579 10.414215 0.000000 1.769772 7.103597 8.563297 9.459212 10.572104 6.587299 7.379361 5.064716 6.750657 5.208974 7.103524 4.304804 7.569860 8.834823 2.793197 9.318627 2.396299 2.396964 1.391714 1.389291 10.615680 0.000000 6.550188 3.349920 3.985298 4.696037 6.073286 2.147331 2.858346 1.093386 3.098490 2.167018 2.569560 2.139374 2.899383 4.333819 2.708560 4.994127 2.890803 3.858581 4.098708 4.838561 5.892649 4.916265 0.000000 8.689813 4.042362 5.358868 5.811560 6.759542 3.374473 2.194180 3.373913 1.092375 2.213404 4.691271 4.673120 2.662426 2.940890 5.340705 6.003471 6.080989 5.680650 6.997506 6.650642 6.632163 7.235195 3.789565 0.000000 8.777828 2.821688 4.879207 5.664615 6.098777 2.791997 2.172886 3.048360 1.096147 2.179405 4.289976 3.981828 3.454127 2.635894 4.931177 5.197603 5.969419 5.196339 7.027913 6.379471 6.326859 7.187145 3.892577 1.754358 0.000000 6.446373 3.495170 5.690259 6.621456 7.381561 3.178641 3.347451 2.198842 2.188854 1.092124 4.554320 2.619539 4.187053 4.524161 2.947234 6.237294 4.037218 2.967974 4.897811 4.054110 7.556013 4.885108 2.967074 2.810150 2.349777 0.000000 6.355810 4.204796 5.600651 6.239248 7.479032 3.270114 3.071080 2.187163 2.191975 1.091511 4.398956 3.221639 3.220736 4.489223 3.335343 6.460615 3.870518 3.724851 4.641305 4.520543 7.332674 4.909486 2.295272 2.403158 3.017388 1.751358 0.000000 8.652994 3.314314 2.057600 2.489608 4.148793 2.180945 2.920332 2.771131 4.119500 3.994055 1.085853 3.656759 2.734256 3.825018 4.680536 3.317640 4.728321 5.958685 6.006288 7.027217 3.742859 7.027969 2.371010 4.819354 4.801339 4.884878 4.333443 0.000000 8.476352 2.548384 2.070401 3.189079 3.944877 2.155500 3.564044 2.759131 4.530771 4.229053 1.089820 2.915999 4.052286 4.320349 4.170642 2.766809 4.471000 5.413417 5.846343 6.604104 4.105689 6.766607 2.842203 5.481133 4.888772 4.807647 4.862483 1.769904 0.000000 6.535202 2.600775 4.878097 6.110732 6.495311 2.872537 4.050613 2.162146 3.737776 2.815090 3.739147 1.092178 5.084994 5.069702 2.143191 5.178134 3.408428 2.633674 4.570691 4.022243 6.947149 4.793826 3.044627 4.740607 3.689200 2.505213 3.647865 4.376830 3.423017 0.000000 6.522628 2.968285 4.171155 5.330729 5.984116 2.793226 4.262385 2.167422 4.480812 3.528302 2.898028 1.094399 4.930172 5.377129 2.135849 4.685311 2.737381 3.308496 4.084791 4.493169 6.276801 4.782216 2.500265 5.472707 4.747875 3.680753 4.131224 3.353985 2.246606 1.757438 0.000000 9.760441 4.120138 3.041446 2.748169 4.562149 2.908245 2.194354 3.675348 3.493054 4.062289 2.829128 5.088995 1.092503 2.751387 6.042389 4.171287 6.218196 7.088513 7.359418 8.117124 3.816003 8.218341 3.381076 3.704859 4.315263 5.117828 4.201212 2.364160 3.883076 5.640016 5.209145 0.000000 8.177031 4.188105 4.085215 4.215812 5.937248 2.794747 2.205938 2.738048 2.782495 2.833823 3.210039 4.218512 1.092513 3.479289 4.832128 5.231373 4.949666 5.769879 5.946200 6.652669 5.388776 6.711898 2.251226 2.918119 3.836760 3.923060 2.638242 2.689454 4.063511 4.886142 4.601802 1.769641 0.000000 9.663865 4.632022 4.476501 4.360968 5.856930 3.509649 2.162428 3.947253 2.761816 3.620483 4.101965 5.483719 1.093684 2.728363 6.263219 5.423273 6.585129 7.039230 7.581921 7.985059 5.261001 8.212602 3.817148 2.457915 3.649116 4.623550 3.567343 3.804671 5.128143 5.904246 5.929503 1.762647 1.762798 0.000000 10.974305 3.885277 4.224580 4.352707 4.868058 3.537210 2.157769 4.575297 2.752060 4.218469 4.376930 5.879445 2.753653 1.094313 7.019400 4.568581 7.741026 7.644405 8.903408 8.820748 4.731195 9.375255 4.994310 2.734079 2.850232 4.903086 4.728963 4.670096 5.350051 5.870079 6.298069 3.114008 3.758564 2.523095 0.000000 10.695429 2.543552 3.498010 4.098359 4.002289 2.831263 2.190294 4.100756 2.820854 4.061262 3.724980 5.067747 3.474475 1.091899 6.402373 3.451523 7.297924 7.016466 8.561597 8.322788 4.346738 8.998975 4.790585 3.376841 2.480151 4.532438 4.902081 4.402524 4.476347 4.838917 5.372498 3.757707 4.351870 3.747942 1.764419 0.000000 11.114306 3.303038 2.655388 2.696966 3.166554 2.977056 2.195566 4.386560 3.507578 4.641678 3.238974 5.568177 2.734512 1.092561 6.878887 2.978110 7.482506 7.748721 8.766174 8.998923 2.993048 9.435625 4.705303 3.901179 3.692106 5.417752 5.255911 3.607936 4.207355 5.663067 5.679207 2.528724 3.761696 3.042720 1.759033 1.771986 0.000000 8.849291 0.964811 3.701886 4.850597 4.829523 1.988201 2.584087 2.712642 2.610208 2.952938 3.207765 3.081789 4.072722 2.911866 4.444456 3.701393 5.546628 4.955898 6.803342 6.328258 5.396250 7.117208 3.721035 3.640389 2.140008 3.043562 4.029893 4.095930 3.464839 2.580150 3.469867 4.559270 4.452864 4.717338 3.736949 2.371525 3.580922 0.000000 10.858028 2.544608 2.144470 3.257062 2.164735 3.297616 4.182030 4.623201 5.228592 5.620252 2.882533 4.829225 5.169616 3.902245 6.320166 1.076003 7.010134 7.256687 8.398272 8.609486 3.225347 9.095033 5.153434 6.163228 5.081707 6.027176 6.534574 3.867171 2.857064 4.693576 4.387357 4.912825 5.727021 5.996630 4.950618 3.526233 3.582369 3.276100 0.000000 4.873642 5.173816 5.700158 6.461704 7.760550 4.366828 5.418899 3.182103 5.517663 4.218447 4.276785 2.728662 5.398871 6.838164 2.155345 6.612214 1.085332 3.388495 2.139323 3.871532 7.649198 3.376526 2.598490 6.203637 6.164844 4.531730 4.138992 4.013790 3.881896 3.757557 2.608310 5.689959 4.592288 6.304271 7.572000 7.169387 7.114701 5.611256 6.614900 0.000000 4.874851 4.830146 7.151488 8.292064 8.848238 4.887963 5.675245 3.674556 4.792801 3.521415 5.891093 2.744805 6.511075 6.833208 2.152631 7.547757 3.388460 1.084680 3.871744 2.141416 9.219141 3.376161 4.293767 5.484797 4.753048 2.674962 3.893656 6.295177 5.633364 2.399988 3.603230 7.286665 6.067800 7.128850 7.396072 6.649975 7.608680 4.518096 7.075880 4.291782 0.000000 2.872159 7.409255 8.147649 8.843876 10.224321 6.624497 7.474149 5.224026 7.239002 5.768318 6.710520 4.684897 7.322731 8.973385 3.417918 9.073535 2.156952 3.870171 1.083064 3.404947 10.066615 2.154066 4.665764 7.726527 7.894880 5.840001 5.361861 6.367013 6.348444 5.524565 4.808861 7.742295 6.356824 8.051838 9.572418 9.322373 9.361561 7.678278 9.039577 2.469856 4.954783 0.000000 2.872270 7.174251 9.223907 10.260330 11.074875 6.980332 7.662878 5.538800 6.702574 5.279589 7.841035 4.695204 8.178781 8.970328 3.416711 9.778437 3.869295 2.158678 3.405539 1.083051 11.308336 2.152218 5.785697 7.161551 6.848486 4.550687 5.174456 8.006327 7.550293 4.707459 5.415235 8.983290 7.494165 8.713636 9.434254 8.929415 9.743579 6.919690 9.383942 4.954564 2.471456 4.297667 0.000000 13.236692 5.704408 3.167549 2.120708 2.162143 5.424082 5.367064 6.823521 6.886290 7.651935 4.521350 7.710959 5.292855 4.703646 9.030182 3.211353 9.277699 10.192499 10.592022 11.411883 1.077413 11.573443 6.794838 7.345480 7.172913 8.498842 8.172936 4.603742 5.128378 8.004497 7.317571 4.367980 6.057183 5.757310 5.261219 5.106770 3.624925 6.391446 4.224521 8.558033 10.252263 10.940523 12.313895 0.000000 13.167064 4.778920 3.112774 3.169405 1.015501 5.179634 5.497110 6.681259 6.807136 7.549094 4.519656 7.201979 6.107258 4.669045 8.674902 2.100036 9.217671 9.685637 10.605760 11.021295 2.136145 11.418202 7.014053 7.503741 6.728429 8.131963 8.349314 5.150238 4.806726 7.174929 6.759193 5.504821 6.896359 6.707496 5.452146 4.494455 3.849569 5.399403 2.581217 8.667726 9.538017 11.135466 11.827702 2.580866 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:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,20.2/rA:45nClONN2NCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/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;s5;/rC:6.777,-.3931,.5802;-1.7831,.2263,-1.6404;-3.4564,-1.2175,.1418;-4.2904,-1.2155,1.2249;-5.427,-1.4317,-.6376;-1.4712,.2762,-.2356;-2.0235,1.5911,.4217;.0667,.3602,.007;-.959,2.6126,-.0454;.397,1.8791,.0093;-2.0029,-1.0542,.3065;.9073,-.4659,-.9821;-2.0166,1.4984,1.9601;-3.4257,1.9992,-.0481;2.3746,-.4635,-.6174;-4.1371,-1.3498,-.984;2.8366,-1.2131,.4718;3.3002,.3041,-1.3305;4.1778,-1.1996,.8459;4.6487,.3328,-.9739;-5.4878,-1.3474,.7241;5.0697,-.4205,.1149;.2505,-.0382,1.0085;-.9831,3.5175,.566;-1.1801,2.9237,-1.073;1.0257,2.1473,-.8426;.9583,2.1429,.9075;-1.8055,-1.1628,1.3688;-1.5291,-1.8785,-.2262;.7774,-.0658,-1.9901;.5458,-1.4987,-.9992;-2.7543,.78,2.3252;-1.0398,1.217,2.3604;-2.2743,2.4752,2.3792;-3.6574,2.9979,.3347;-3.4959,2.0381,-1.1371;-4.2007,1.3249,.3239;-1.5428,1.0605,-2.0612;-3.729,-1.3781,-1.9792;2.1401,-1.8216,1.0397;2.9704,.8901,-2.1816;4.5229,-1.7855,1.6889;5.3557,.9308,-1.5356;-6.4032,-1.3869,1.2911;-6.2075,-1.5434,-1.2776; 0.6756946 0.1019620 0.0975506 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= 1.02D-06 NBF= 630 NBsUse= 629 1.00D-06 EigRej= 7.20D-07 NBFU= 629 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= 639 639 639 639 639 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1361.52031321131 -1361.52031321133 -0.000000000021 -1361.52031321 2 1.356334875816e+03 -7.081391517054e+03 2.406717487852e+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. PT1556.600S Fri Nov 1 02:53:36 2024 -101.56073 -19.14307 -14.46242 -14.43926 -14.39876 -10.31380 -10.29311 -10.25171 -10.24300 -10.24190 -10.19388 -10.19385 -10.19192 -10.19137 -10.18688 -10.18644 -10.18450 -10.17770 -10.16817 -10.16724 -10.16228 -10.16167 -9.47529 -7.23970 -7.23023 -7.22992 -1.15711 -1.04909 -0.99958 -0.91486 -0.89961 -0.86121 -0.84788 -0.79859 -0.79443 -0.76544 -0.75449 -0.72528 -0.70818 -0.69413 -0.68868 -0.66095 -0.64501 -0.62958 -0.62874 -0.59869 -0.58474 -0.56595 -0.54496 -0.53713 -0.51960 -0.51456 -0.51122 -0.49957 -0.48787 -0.47906 -0.47124 -0.46830 -0.45394 -0.43925 -0.43177 -0.42760 -0.42414 -0.42057 -0.41317 -0.40154 -0.39662 -0.39327 -0.38231 -0.38134 -0.37607 -0.36964 -0.36126 -0.35103 -0.35015 -0.34395 -0.33696 -0.33254 -0.32868 -0.32440 -0.32301 -0.31492 -0.28955 -0.27296 -0.25042 -0.06071 -0.03639 -0.03147 -0.02726 -0.01118 -0.00280 0.00426 0.00564 0.00926 0.01154 0.02202 0.02381 0.03012 0.03095 0.03225 0.03828 0.04231 0.04684 0.05000 0.05230 0.05601 0.06217 0.06510 0.06617 0.06760 0.07270 0.07578 0.07956 0.08657 0.08693 0.09258 0.09665 0.10013 0.10186 0.10347 0.10564 0.11152 0.11466 0.11708 0.11842 0.12214 0.12315 0.12529 0.12808 0.12976 0.13573 0.14119 0.14385 0.14609 0.14792 0.15319 0.15366 0.15485 0.15828 0.16146 0.16286 0.16566 0.16965 0.17104 0.17229 0.17573 0.18020 0.18366 0.18776 0.18872 0.19006 0.19190 0.19377 0.19785 0.19953 0.20132 0.20194 0.20709 0.20870 0.20934 0.21346 0.21496 0.21689 0.21909 0.22243 0.22352 0.22708 0.23211 0.23349 0.23741 0.23953 0.24106 0.24420 0.24624 0.24739 0.25157 0.25400 0.25890 0.26029 0.26107 0.26913 0.27126 0.27731 0.28363 0.28593 0.28633 0.28855 0.29117 0.29454 0.29649 0.30202 0.30369 0.30569 0.30693 0.30975 0.31501 0.31741 0.32105 0.32321 0.33375 0.33651 0.33831 0.34115 0.34479 0.34850 0.35453 0.36103 0.37079 0.37213 0.37674 0.37785 0.37877 0.39192 0.39810 0.40075 0.40409 0.41483 0.42406 0.43050 0.43380 0.44135 0.44769 0.45137 0.45838 0.46250 0.47761 0.48734 0.49683 0.50621 0.51199 0.52147 0.52321 0.53290 0.53635 0.53948 0.54371 0.55168 0.55486 0.56077 0.56328 0.56884 0.57662 0.58164 0.58394 0.58573 0.59222 0.60040 0.60450 0.60720 0.61631 0.62046 0.62326 0.63270 0.63767 0.64276 0.64845 0.65609 0.66316 0.66579 0.67174 0.67480 0.68080 0.68135 0.68474 0.68665 0.69118 0.69864 0.69947 0.70737 0.71158 0.71232 0.71873 0.72062 0.72682 0.72991 0.73551 0.74168 0.74938 0.75110 0.75736 0.76302 0.76498 0.77203 0.78319 0.78398 0.78998 0.79548 0.79990 0.80763 0.81040 0.82089 0.82176 0.82673 0.83642 0.84247 0.84791 0.85561 0.86024 0.86120 0.86284 0.86515 0.87068 0.87506 0.88596 0.89545 0.90118 0.91309 0.92467 0.92911 0.93875 0.94303 0.94408 0.95784 0.96334 0.98298 0.98765 0.99131 1.00987 1.01314 1.01846 1.03202 1.03965 1.04624 1.06265 1.06855 1.07207 1.08013 1.08872 1.09783 1.10565 1.11801 1.13133 1.14273 1.14658 1.15836 1.17628 1.18245 1.18924 1.20127 1.20978 1.21482 1.23662 1.25184 1.26751 1.27680 1.28308 1.29092 1.30424 1.31713 1.31843 1.33110 1.33990 1.35820 1.36983 1.39953 1.41002 1.41969 1.42616 1.44190 1.45427 1.46957 1.47145 1.47498 1.49541 1.50300 1.50987 1.51194 1.52940 1.53792 1.54667 1.55202 1.56056 1.56351 1.57422 1.57526 1.58891 1.59592 1.59877 1.60446 1.60746 1.61186 1.61664 1.62227 1.62255 1.63253 1.64405 1.64683 1.64814 1.66380 1.66850 1.67712 1.68045 1.68815 1.69464 1.69688 1.70064 1.71196 1.72050 1.72632 1.73181 1.73981 1.74695 1.75502 1.76143 1.77098 1.77470 1.77976 1.79324 1.79638 1.80894 1.81492 1.82251 1.82670 1.83953 1.84544 1.86492 1.87809 1.88286 1.88663 1.89558 1.90719 1.91656 1.91895 1.93185 1.93456 1.94568 1.95860 1.96290 1.96474 1.97928 1.98788 1.99473 2.00221 2.02677 2.03447 2.04525 2.06016 2.06967 2.07625 2.08487 2.09357 2.10725 2.11017 2.12732 2.13839 2.16053 2.16670 2.18696 2.19429 2.19840 2.21696 2.22269 2.23172 2.24184 2.24405 2.25385 2.26446 2.27319 2.27648 2.28108 2.29595 2.30721 2.32567 2.33651 2.34592 2.35055 2.36891 2.38450 2.40356 2.40530 2.41465 2.42176 2.44538 2.45596 2.46486 2.47115 2.47933 2.49110 2.50908 2.51945 2.52619 2.53522 2.53968 2.54330 2.54564 2.56136 2.57618 2.58267 2.59735 2.60663 2.60905 2.61892 2.62728 2.63735 2.64493 2.65348 2.66183 2.66874 2.67955 2.68642 2.69128 2.69921 2.71661 2.71873 2.73066 2.74199 2.75140 2.76318 2.76842 2.77466 2.77763 2.78388 2.80109 2.80605 2.81583 2.82448 2.83243 2.83799 2.86075 2.86185 2.87758 2.88163 2.88943 2.89449 2.89969 2.90967 2.91957 2.93481 2.94046 2.94540 2.94828 2.96707 2.97958 3.01323 3.01464 3.03223 3.05522 3.08257 3.09059 3.10272 3.11618 3.12946 3.13212 3.15430 3.16766 3.18925 3.20641 3.23005 3.25070 3.26188 3.27278 3.30363 3.31807 3.36237 3.39085 3.40457 3.42800 3.45959 3.46724 3.49524 3.50853 3.55815 3.60282 3.64914 3.66943 3.67407 3.68105 3.69538 3.79598 3.80068 3.80827 3.81533 3.82764 3.83451 3.84436 3.85339 3.87173 3.88349 3.90908 3.92262 3.97506 3.98800 4.04591 4.09914 4.12401 4.14721 4.15180 4.16009 4.24985 4.29429 4.34220 4.35747 4.39600 4.41504 4.54959 4.74360 4.83365 4.88565 5.00463 5.21229 5.44484 5.48059 5.67758 9.77247 23.56240 23.75735 23.79552 23.86000 23.88542 23.90054 23.91067 23.91787 23.93107 23.94955 23.95431 23.98197 24.00961 24.01948 24.06398 24.09082 24.17038 25.82699 26.11862 26.59634 35.45137 35.49242 35.62606 49.99145 215.76419 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 0.331516 -0.249772 0.173101 -0.052428 -0.188186 0.309355 0.407708 0.167488 -0.570561 -0.568275 -0.791483 -0.777603 -0.661346 -0.560884 1.062341 0.156619 -0.664580 -0.275594 -0.879951 -0.735900 0.038376 0.862015 0.178541 0.177036 0.169731 0.170785 0.179515 0.230187 0.245066 0.158637 0.165105 0.158001 0.171646 0.162897 0.165120 0.166831 0.142799 0.285056 0.239325 0.162083 0.152133 0.178101 0.178239 0.219170 0.412042 1.00000 -22.8416 -3.9036 -3.7237 23.4700 -48.9309 -123.6986 -128.1689 29.7932 12.0253 -1.3500 51.3352 -23.4325 -27.9028 29.7932 12.0253 -1.3500 -869.3787 -13.7437 -28.6743 -60.9895 -150.4076 -91.4049 -33.3822 -1.5411 -8.7019 -40.2927 -8566.9459 -1475.0692 -848.5884 1201.4267 253.7461 85.4980 11.3846 105.7611 -17.5173 -1968.4079 -1887.0632 -359.3608 43.5117 64.3486 59.6320 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON36 APULGAR 2024-11-01T00:00:00.000 0 Wavefunction metconazole_cis CONF20 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.5203132 RMSD=4.189e-09 Dipole=4.8089352,7.2257505,-3.1505817 Quadrupole=-14.9816759,30.3204795,-15.3388036,22.8328981,-12.0347912,-17.6393713 PG=C01 [X(C17H23Cl1N3O1)] 0 -4.6880547551 -4.5400464252 1.6392474831 0 1.4485203523 0.8124203449 -1.8656798547 0 1.4830782814 3.3610593723 -0.6153868917 0 2.0408066712 4.2072305387 0.3021608721 0 2.6280892697 4.7650609262 -1.7353407901 0 1.2827286467 0.8626460333 -0.4363340159 0 2.6347441172 0.5591797108 0.3026304242 0 0.3259058452 -0.2599441273 0.069114141 0 2.6916123077 -0.9818205935 0.1722636548 0 1.2432582639 -1.4838603692 0.3459267792 0 0.6414194418 2.2315420356 -0.1885238557 0 -0.8525281742 -0.5565084198 -0.8746981935 0 2.5648786387 0.9537296166 1.7908205072 0 3.8690984322 1.2139572601 -0.330656887 0 -1.8231966887 -1.5477797093 -0.2737635369 0 1.8326570636 3.6947684186 -1.846143401 0 -2.6877337115 -1.1589820707 0.7573519338 0 -1.8648750946 -2.877279008 -0.7038566519 0 -3.5664145347 -2.0633864877 1.3480585007 0 -2.737063538 -3.8007596399 -0.1268211702 0 2.7351557718 5.0554924421 -0.4051818387 0 -3.5770888534 -3.3797759332 0.8965358723 0 -0.0914549636 0.0850507614 1.0189988336 0 3.3862862892 -1.4152269933 0.8953605212 0 3.068294987 -1.248832954 -0.8218952617 0 1.0245518067 -2.3040646194 -0.3412168876 0 1.0706770256 -1.8657555816 1.3537796423 0 0.4320840232 2.3923871172 0.8647487623 0 -0.2910692475 2.3021282869 -0.7481567609 0 -0.4696942714 -0.9432971772 -1.8216327637 0 -1.3855677453 0.3721411316 -1.1009480125 0 2.5176882245 2.0375395249 1.9200167743 0 1.7073516519 0.511809799 2.3035961683 0 3.4678442994 0.6017485909 2.297681384 0 4.7710343508 0.8207506766 0.1483225264 0 3.9418490641 0.9995457455 -1.3988231093 0 3.8797066718 2.2979597806 -0.1945835651 0 1.9121905575 0.0040442456 -2.1154773152 0 1.5381010327 3.1957134008 -2.7527650416 0 -2.6793989951 -0.1315857895 1.1071146652 0 -1.2098639752 -3.2041315125 -1.5042682652 0 -4.2314826615 -1.749546051 2.1431790987 0 -2.7601099139 -4.8276383215 -0.4703149616 0 3.3144089642 5.8738082373 -0.0106644196 0 3.060595102 5.2654387945 -2.5059263789 Gaussian 16 1-Nov-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:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,20.2/rA:45nClONN2NCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/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;s5;/rC:-4.6881,-4.54,1.6392;1.4485,.8124,-1.8657;1.4831,3.3611,-.6154;2.0408,4.2072,.3022;2.6281,4.7651,-1.7353;1.2827,.8626,-.4363;2.6347,.5592,.3026;.3259,-.2599,.0691;2.6916,-.9818,.1723;1.2433,-1.4839,.3459;.6414,2.2315,-.1885;-.8525,-.5565,-.8747;2.5649,.9537,1.7908;3.8691,1.214,-.3307;-1.8232,-1.5478,-.2738;1.8327,3.6948,-1.8461;-2.6877,-1.159,.7574;-1.8649,-2.8773,-.7039;-3.5664,-2.0634,1.3481;-2.7371,-3.8008,-.1268;2.7352,5.0555,-.4052;-3.5771,-3.3798,.8965;-.0915,.0851,1.019;3.3863,-1.4152,.8954;3.0683,-1.2488,-.8219;1.0246,-2.3041,-.3412;1.0707,-1.8658,1.3538;.4321,2.3924,.8647;-.2911,2.3021,-.7482;-.4697,-.9433,-1.8216;-1.3856,.3721,-1.1009;2.5177,2.0375,1.92;1.7074,.5118,2.3036;3.4678,.6017,2.2977;4.771,.8208,.1483;3.9418,.9995,-1.3988;3.8797,2.298,-.1946;1.9122,.004,-2.1155;1.5381,3.1957,-2.7528;-2.6794,-.1316,1.1071;-1.2099,-3.2041,-1.5043;-4.2315,-1.7495,2.1432;-2.7601,-4.8276,-.4703;3.3144,5.8738,-.0107;3.0606,5.2654,-2.5059; 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 CONF20 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 1956.8804076488 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 -0.0562614459 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.865155 0.000000 10.275881 2.839012 0.000000 11.116665 4.071250 1.367099 0.000000 12.308486 4.126953 2.129922 2.192599 0.000000 8.315490 1.439805 2.512821 3.508034 4.327384 0.000000 9.022862 2.484517 3.165378 3.696084 4.673629 1.570384 0.000000 6.776754 2.480657 3.862545 4.790704 5.814360 1.559229 2.460940 0.000000 8.323010 2.986267 4.576194 5.231317 6.055546 2.399459 1.547550 2.475543 0.000000 6.796575 3.194721 4.945188 5.746870 6.730412 2.473779 2.472270 1.554391 1.542703 0.000000 8.808998 2.340549 1.471873 2.470304 3.571865 1.531850 2.647899 2.524565 3.828728 3.801587 0.000000 6.074517 2.854967 4.568330 5.696454 6.416736 2.601054 3.846028 1.538648 3.719940 2.596580 3.236656 0.000000 9.099978 3.825731 3.571465 3.616079 5.192693 2.571463 1.541188 3.074130 2.526290 3.126698 3.041431 4.589605 0.000000 10.498283 2.894257 3.222454 3.564098 4.015418 2.612259 1.534085 3.858292 2.541819 3.825052 3.387269 5.071912 2.503872 0.000000 4.562969 4.336920 5.928310 6.955743 7.861432 3.934889 4.964347 2.528780 4.571953 3.129097 4.512745 1.511932 5.456671 6.327136 0.000000 11.067060 2.907898 1.322244 2.218368 1.338102 3.211059 3.884905 4.645241 5.165487 5.654269 2.511530 5.121258 4.612694 3.549397 6.581942 0.000000 4.026241 5.279708 6.301655 7.166766 8.340610 4.612639 5.611383 3.219311 5.413971 3.965793 4.844956 2.528743 5.755132 7.057383 1.400638 7.125378 0.000000 4.028061 5.093359 7.080500 8.152098 8.925024 4.895510 5.750551 3.499635 5.012178 3.564289 5.713767 2.537717 6.365749 7.053789 1.397958 7.626819 2.400994 0.000000 2.734358 6.614223 7.666623 8.476761 9.721467 5.938006 6.813600 4.476412 6.458729 4.947026 6.205914 3.817919 6.847758 8.297344 2.436178 8.515236 1.392466 2.787116 0.000000 2.733479 6.467161 8.327061 9.334880 10.234524 6.164566 6.931798 4.685888 6.124246 4.629738 6.914233 3.825697 7.375168 8.296403 2.435706 8.945466 2.786249 1.395170 2.425192 0.000000 12.302768 4.668206 2.117307 1.304608 1.365700 4.437395 4.552791 5.855195 6.065022 6.749301 3.522126 6.677310 4.655736 4.006092 8.024902 2.177715 8.329400 9.174876 9.667579 10.414215 0.000000 1.769772 7.103597 8.563297 9.459212 10.572104 6.587299 7.379361 5.064716 6.750657 5.208974 7.103524 4.304804 7.569860 8.834823 2.793197 9.318627 2.396299 2.396964 1.391714 1.389291 10.615680 0.000000 6.550188 3.349920 3.985298 4.696037 6.073286 2.147331 2.858346 1.093386 3.098490 2.167018 2.569560 2.139374 2.899383 4.333819 2.708560 4.994127 2.890803 3.858581 4.098708 4.838561 5.892649 4.916265 0.000000 8.689813 4.042362 5.358868 5.811560 6.759542 3.374473 2.194180 3.373913 1.092375 2.213404 4.691271 4.673120 2.662426 2.940890 5.340705 6.003471 6.080989 5.680650 6.997506 6.650642 6.632163 7.235195 3.789565 0.000000 8.777828 2.821688 4.879207 5.664615 6.098777 2.791997 2.172886 3.048360 1.096147 2.179405 4.289976 3.981828 3.454127 2.635894 4.931177 5.197603 5.969419 5.196339 7.027913 6.379471 6.326859 7.187145 3.892577 1.754358 0.000000 6.446373 3.495170 5.690259 6.621456 7.381561 3.178641 3.347451 2.198842 2.188854 1.092124 4.554320 2.619539 4.187053 4.524161 2.947234 6.237294 4.037218 2.967974 4.897811 4.054110 7.556013 4.885108 2.967074 2.810150 2.349777 0.000000 6.355810 4.204796 5.600651 6.239248 7.479032 3.270114 3.071080 2.187163 2.191975 1.091511 4.398956 3.221639 3.220736 4.489223 3.335343 6.460615 3.870518 3.724851 4.641305 4.520543 7.332674 4.909486 2.295272 2.403158 3.017388 1.751358 0.000000 8.652994 3.314314 2.057600 2.489608 4.148793 2.180945 2.920332 2.771131 4.119500 3.994055 1.085853 3.656759 2.734256 3.825018 4.680536 3.317640 4.728321 5.958685 6.006288 7.027217 3.742859 7.027969 2.371010 4.819354 4.801339 4.884878 4.333443 0.000000 8.476352 2.548384 2.070401 3.189079 3.944877 2.155500 3.564044 2.759131 4.530771 4.229053 1.089820 2.915999 4.052286 4.320349 4.170642 2.766809 4.471000 5.413417 5.846343 6.604104 4.105689 6.766607 2.842203 5.481133 4.888772 4.807647 4.862483 1.769904 0.000000 6.535202 2.600775 4.878097 6.110732 6.495311 2.872537 4.050613 2.162146 3.737776 2.815090 3.739147 1.092178 5.084994 5.069702 2.143191 5.178134 3.408428 2.633674 4.570691 4.022243 6.947149 4.793826 3.044627 4.740607 3.689200 2.505213 3.647865 4.376830 3.423017 0.000000 6.522628 2.968285 4.171155 5.330729 5.984116 2.793226 4.262385 2.167422 4.480812 3.528302 2.898028 1.094399 4.930172 5.377129 2.135849 4.685311 2.737381 3.308496 4.084791 4.493169 6.276801 4.782216 2.500265 5.472707 4.747875 3.680753 4.131224 3.353985 2.246606 1.757438 0.000000 9.760441 4.120138 3.041446 2.748169 4.562149 2.908245 2.194354 3.675348 3.493054 4.062289 2.829128 5.088995 1.092503 2.751387 6.042389 4.171287 6.218196 7.088513 7.359418 8.117124 3.816003 8.218341 3.381076 3.704859 4.315263 5.117828 4.201212 2.364160 3.883076 5.640016 5.209145 0.000000 8.177031 4.188105 4.085215 4.215812 5.937248 2.794747 2.205938 2.738048 2.782495 2.833823 3.210039 4.218512 1.092513 3.479289 4.832128 5.231373 4.949666 5.769879 5.946200 6.652669 5.388776 6.711898 2.251226 2.918119 3.836760 3.923060 2.638242 2.689454 4.063511 4.886142 4.601802 1.769641 0.000000 9.663865 4.632022 4.476501 4.360968 5.856930 3.509649 2.162428 3.947253 2.761816 3.620483 4.101965 5.483719 1.093684 2.728363 6.263219 5.423273 6.585129 7.039230 7.581921 7.985059 5.261001 8.212602 3.817148 2.457915 3.649116 4.623550 3.567343 3.804671 5.128143 5.904246 5.929503 1.762647 1.762798 0.000000 10.974305 3.885277 4.224580 4.352707 4.868058 3.537210 2.157769 4.575297 2.752060 4.218469 4.376930 5.879445 2.753653 1.094313 7.019400 4.568581 7.741026 7.644405 8.903408 8.820748 4.731195 9.375255 4.994310 2.734079 2.850232 4.903086 4.728963 4.670096 5.350051 5.870079 6.298069 3.114008 3.758564 2.523095 0.000000 10.695429 2.543552 3.498010 4.098359 4.002289 2.831263 2.190294 4.100756 2.820854 4.061262 3.724980 5.067747 3.474475 1.091899 6.402373 3.451523 7.297924 7.016466 8.561597 8.322788 4.346738 8.998975 4.790585 3.376841 2.480151 4.532438 4.902081 4.402524 4.476347 4.838917 5.372498 3.757707 4.351870 3.747942 1.764419 0.000000 11.114306 3.303038 2.655388 2.696966 3.166554 2.977056 2.195566 4.386560 3.507578 4.641678 3.238974 5.568177 2.734512 1.092561 6.878887 2.978110 7.482506 7.748721 8.766174 8.998923 2.993048 9.435625 4.705303 3.901179 3.692106 5.417752 5.255911 3.607936 4.207355 5.663067 5.679207 2.528724 3.761696 3.042720 1.759033 1.771986 0.000000 8.849291 0.964811 3.701886 4.850597 4.829523 1.988201 2.584087 2.712642 2.610208 2.952938 3.207765 3.081789 4.072722 2.911866 4.444456 3.701393 5.546628 4.955898 6.803342 6.328258 5.396250 7.117208 3.721035 3.640389 2.140008 3.043562 4.029893 4.095930 3.464839 2.580150 3.469867 4.559270 4.452864 4.717338 3.736949 2.371525 3.580922 0.000000 10.858028 2.544608 2.144470 3.257062 2.164735 3.297616 4.182030 4.623201 5.228592 5.620252 2.882533 4.829225 5.169616 3.902245 6.320166 1.076003 7.010134 7.256687 8.398272 8.609486 3.225347 9.095033 5.153434 6.163228 5.081707 6.027176 6.534574 3.867171 2.857064 4.693576 4.387357 4.912825 5.727021 5.996630 4.950618 3.526233 3.582369 3.276100 0.000000 4.873642 5.173816 5.700158 6.461704 7.760550 4.366828 5.418899 3.182103 5.517663 4.218447 4.276785 2.728662 5.398871 6.838164 2.155345 6.612214 1.085332 3.388495 2.139323 3.871532 7.649198 3.376526 2.598490 6.203637 6.164844 4.531730 4.138992 4.013790 3.881896 3.757557 2.608310 5.689959 4.592288 6.304271 7.572000 7.169387 7.114701 5.611256 6.614900 0.000000 4.874851 4.830146 7.151488 8.292064 8.848238 4.887963 5.675245 3.674556 4.792801 3.521415 5.891093 2.744805 6.511075 6.833208 2.152631 7.547757 3.388460 1.084680 3.871744 2.141416 9.219141 3.376161 4.293767 5.484797 4.753048 2.674962 3.893656 6.295177 5.633364 2.399988 3.603230 7.286665 6.067800 7.128850 7.396072 6.649975 7.608680 4.518096 7.075880 4.291782 0.000000 2.872159 7.409255 8.147649 8.843876 10.224321 6.624497 7.474149 5.224026 7.239002 5.768318 6.710520 4.684897 7.322731 8.973385 3.417918 9.073535 2.156952 3.870171 1.083064 3.404947 10.066615 2.154066 4.665764 7.726527 7.894880 5.840001 5.361861 6.367013 6.348444 5.524565 4.808861 7.742295 6.356824 8.051838 9.572418 9.322373 9.361561 7.678278 9.039577 2.469856 4.954783 0.000000 2.872270 7.174251 9.223907 10.260330 11.074875 6.980332 7.662878 5.538800 6.702574 5.279589 7.841035 4.695204 8.178781 8.970328 3.416711 9.778437 3.869295 2.158678 3.405539 1.083051 11.308336 2.152218 5.785697 7.161551 6.848486 4.550687 5.174456 8.006327 7.550293 4.707459 5.415235 8.983290 7.494165 8.713636 9.434254 8.929415 9.743579 6.919690 9.383942 4.954564 2.471456 4.297667 0.000000 13.236692 5.704408 3.167549 2.120708 2.162143 5.424082 5.367064 6.823521 6.886290 7.651935 4.521350 7.710959 5.292855 4.703646 9.030182 3.211353 9.277699 10.192499 10.592022 11.411883 1.077413 11.573443 6.794838 7.345480 7.172913 8.498842 8.172936 4.603742 5.128378 8.004497 7.317571 4.367980 6.057183 5.757310 5.261219 5.106770 3.624925 6.391446 4.224521 8.558033 10.252263 10.940523 12.313895 0.000000 13.167064 4.778920 3.112774 3.169405 1.015501 5.179634 5.497110 6.681259 6.807136 7.549094 4.519656 7.201979 6.107258 4.669045 8.674902 2.100036 9.217671 9.685637 10.605760 11.021295 2.136145 11.418202 7.014053 7.503741 6.728429 8.131963 8.349314 5.150238 4.806726 7.174929 6.759193 5.504821 6.896359 6.707496 5.452146 4.494455 3.849569 5.399403 2.581217 8.667726 9.538017 11.135466 11.827702 2.580866 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:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,20.2/rA:45nClONN2NCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/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;s5;/rC:6.777,-.3931,.5802;-1.7831,.2263,-1.6404;-3.4564,-1.2175,.1418;-4.2904,-1.2155,1.2249;-5.427,-1.4317,-.6376;-1.4712,.2762,-.2356;-2.0235,1.5911,.4217;.0667,.3602,.007;-.959,2.6126,-.0454;.397,1.8791,.0093;-2.0029,-1.0542,.3065;.9073,-.4659,-.9821;-2.0166,1.4984,1.9601;-3.4257,1.9992,-.0481;2.3746,-.4635,-.6174;-4.1371,-1.3498,-.984;2.8366,-1.2131,.4718;3.3002,.3041,-1.3305;4.1778,-1.1996,.8459;4.6487,.3328,-.9739;-5.4878,-1.3474,.7241;5.0697,-.4205,.1149;.2505,-.0382,1.0085;-.9831,3.5175,.566;-1.1801,2.9237,-1.073;1.0257,2.1473,-.8426;.9583,2.1429,.9075;-1.8055,-1.1628,1.3688;-1.5291,-1.8785,-.2262;.7774,-.0658,-1.9901;.5458,-1.4987,-.9992;-2.7543,.78,2.3252;-1.0398,1.217,2.3604;-2.2743,2.4752,2.3792;-3.6574,2.9979,.3347;-3.4959,2.0381,-1.1371;-4.2007,1.3249,.3239;-1.5428,1.0605,-2.0612;-3.729,-1.3781,-1.9792;2.1401,-1.8216,1.0397;2.9704,.8901,-2.1816;4.5229,-1.7855,1.6889;5.3557,.9308,-1.5356;-6.4032,-1.3869,1.2911;-6.2075,-1.5434,-1.2776; 0.6756946 0.1019620 0.0975506 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= 1.02D-06 NBF= 630 NBsUse= 629 1.00D-06 EigRej= 7.20D-07 NBFU= 629 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= 639 639 639 639 639 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1361.52031321131 -1361.52031321 1 1.356334875453e+03 -7.081391519165e+03 2.406717490326e+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 4.7617 260.38 0.0014 0.000 85 86 0.70234 -1361.34532280 2 Singlet-A 5.0778 244.17 0.0103 0.000 84 88 0.16632 84 89 -0.31193 85 88 0.55810 85 89 0.24116 3 Singlet-A 5.3889 230.07 0.0090 0.000 83 86 -0.37489 84 86 0.59636 4 Singlet-A 5.4460 227.66 0.0203 0.000 83 86 0.58937 84 86 0.37909 5 Singlet-A 5.4836 226.10 0.0017 0.000 85 87 0.70283 6 Singlet-A 5.5787 222.25 0.2370 0.000 84 88 0.25536 85 88 -0.28903 85 89 0.57798 7 Singlet-A 5.8124 213.31 0.0003 0.000 85 90 0.36196 85 91 0.45458 85 92 0.34640 85 95 -0.13806 8 Singlet-A 6.0524 204.85 0.0031 0.000 85 90 -0.42135 85 92 0.51386 85 93 0.17452 9 Singlet-A 6.1114 202.87 0.0017 0.000 84 87 0.69986 10 Singlet-A 6.2082 199.71 0.0009 0.000 85 90 0.40771 85 91 -0.34431 85 92 0.18077 85 93 0.35959 85 94 -0.12241 85 95 0.15980 PT34885.900S Fri Nov 1 05:52:32 2024 -101.56073 -19.14307 -14.46242 -14.43926 -14.39876 -10.31380 -10.29311 -10.25171 -10.24300 -10.24190 -10.19388 -10.19385 -10.19192 -10.19137 -10.18688 -10.18644 -10.18450 -10.17770 -10.16817 -10.16724 -10.16228 -10.16167 -9.47529 -7.23970 -7.23023 -7.22992 -1.15711 -1.04909 -0.99958 -0.91486 -0.89961 -0.86121 -0.84788 -0.79859 -0.79443 -0.76544 -0.75449 -0.72528 -0.70818 -0.69413 -0.68868 -0.66095 -0.64501 -0.62958 -0.62874 -0.59869 -0.58474 -0.56595 -0.54496 -0.53713 -0.51960 -0.51456 -0.51122 -0.49957 -0.48787 -0.47906 -0.47124 -0.46830 -0.45394 -0.43925 -0.43177 -0.42760 -0.42414 -0.42057 -0.41317 -0.40154 -0.39662 -0.39327 -0.38231 -0.38134 -0.37607 -0.36964 -0.36126 -0.35103 -0.35015 -0.34395 -0.33696 -0.33254 -0.32868 -0.32440 -0.32301 -0.31492 -0.28955 -0.27296 -0.25042 -0.06071 -0.03639 -0.03147 -0.02726 -0.01118 -0.00280 0.00426 0.00564 0.00926 0.01154 0.02202 0.02381 0.03012 0.03095 0.03225 0.03828 0.04231 0.04684 0.05000 0.05230 0.05601 0.06217 0.06510 0.06617 0.06760 0.07270 0.07578 0.07956 0.08657 0.08693 0.09258 0.09665 0.10013 0.10186 0.10347 0.10564 0.11152 0.11466 0.11708 0.11842 0.12214 0.12315 0.12529 0.12808 0.12976 0.13573 0.14119 0.14385 0.14609 0.14792 0.15319 0.15366 0.15485 0.15828 0.16146 0.16286 0.16566 0.16965 0.17104 0.17229 0.17573 0.18020 0.18366 0.18776 0.18872 0.19006 0.19190 0.19377 0.19785 0.19953 0.20132 0.20194 0.20709 0.20870 0.20934 0.21346 0.21496 0.21689 0.21909 0.22243 0.22352 0.22708 0.23211 0.23349 0.23741 0.23953 0.24106 0.24420 0.24624 0.24739 0.25157 0.25400 0.25890 0.26029 0.26107 0.26913 0.27126 0.27731 0.28363 0.28593 0.28633 0.28855 0.29117 0.29454 0.29649 0.30202 0.30369 0.30569 0.30693 0.30975 0.31501 0.31741 0.32105 0.32321 0.33375 0.33651 0.33831 0.34115 0.34479 0.34850 0.35453 0.36103 0.37079 0.37213 0.37674 0.37785 0.37877 0.39192 0.39810 0.40075 0.40409 0.41483 0.42406 0.43050 0.43380 0.44135 0.44769 0.45137 0.45838 0.46250 0.47761 0.48734 0.49683 0.50621 0.51199 0.52147 0.52321 0.53290 0.53635 0.53948 0.54371 0.55168 0.55486 0.56077 0.56328 0.56884 0.57662 0.58164 0.58394 0.58573 0.59222 0.60040 0.60450 0.60720 0.61631 0.62046 0.62326 0.63270 0.63767 0.64276 0.64845 0.65609 0.66316 0.66579 0.67174 0.67480 0.68080 0.68135 0.68474 0.68665 0.69118 0.69864 0.69947 0.70737 0.71158 0.71232 0.71873 0.72062 0.72682 0.72991 0.73551 0.74168 0.74938 0.75110 0.75736 0.76302 0.76498 0.77203 0.78319 0.78398 0.78998 0.79548 0.79990 0.80763 0.81040 0.82089 0.82176 0.82673 0.83642 0.84247 0.84791 0.85561 0.86024 0.86120 0.86284 0.86515 0.87068 0.87506 0.88596 0.89545 0.90118 0.91309 0.92467 0.92911 0.93875 0.94303 0.94408 0.95784 0.96334 0.98298 0.98765 0.99131 1.00987 1.01314 1.01846 1.03202 1.03965 1.04624 1.06265 1.06855 1.07207 1.08013 1.08872 1.09783 1.10565 1.11801 1.13133 1.14273 1.14658 1.15836 1.17628 1.18245 1.18924 1.20127 1.20978 1.21482 1.23662 1.25184 1.26751 1.27680 1.28308 1.29092 1.30424 1.31713 1.31843 1.33110 1.33990 1.35820 1.36983 1.39953 1.41002 1.41969 1.42616 1.44190 1.45427 1.46957 1.47145 1.47498 1.49541 1.50300 1.50987 1.51194 1.52940 1.53792 1.54667 1.55202 1.56056 1.56351 1.57422 1.57526 1.58891 1.59592 1.59877 1.60446 1.60746 1.61186 1.61664 1.62227 1.62255 1.63253 1.64405 1.64683 1.64814 1.66380 1.66850 1.67712 1.68045 1.68815 1.69464 1.69688 1.70064 1.71196 1.72050 1.72632 1.73181 1.73981 1.74695 1.75502 1.76143 1.77098 1.77470 1.77976 1.79324 1.79638 1.80894 1.81492 1.82251 1.82670 1.83953 1.84544 1.86492 1.87809 1.88286 1.88663 1.89558 1.90719 1.91656 1.91895 1.93185 1.93456 1.94568 1.95860 1.96290 1.96474 1.97928 1.98788 1.99473 2.00221 2.02677 2.03447 2.04525 2.06016 2.06967 2.07625 2.08487 2.09357 2.10725 2.11017 2.12732 2.13839 2.16053 2.16670 2.18696 2.19429 2.19840 2.21696 2.22269 2.23172 2.24184 2.24405 2.25385 2.26446 2.27319 2.27648 2.28108 2.29595 2.30721 2.32567 2.33651 2.34592 2.35055 2.36891 2.38450 2.40356 2.40530 2.41465 2.42176 2.44538 2.45596 2.46486 2.47115 2.47933 2.49110 2.50908 2.51945 2.52619 2.53522 2.53968 2.54330 2.54564 2.56136 2.57618 2.58267 2.59735 2.60663 2.60905 2.61892 2.62728 2.63735 2.64493 2.65348 2.66183 2.66874 2.67955 2.68642 2.69128 2.69921 2.71661 2.71873 2.73066 2.74199 2.75140 2.76318 2.76842 2.77466 2.77763 2.78388 2.80109 2.80605 2.81583 2.82448 2.83243 2.83799 2.86075 2.86185 2.87758 2.88163 2.88943 2.89449 2.89969 2.90967 2.91957 2.93481 2.94046 2.94540 2.94828 2.96707 2.97958 3.01323 3.01464 3.03223 3.05522 3.08257 3.09059 3.10272 3.11618 3.12946 3.13212 3.15430 3.16766 3.18925 3.20641 3.23005 3.25070 3.26188 3.27278 3.30363 3.31807 3.36237 3.39085 3.40457 3.42800 3.45959 3.46724 3.49524 3.50853 3.55815 3.60282 3.64914 3.66943 3.67407 3.68105 3.69538 3.79598 3.80068 3.80827 3.81533 3.82764 3.83451 3.84436 3.85339 3.87173 3.88349 3.90908 3.92262 3.97506 3.98800 4.04591 4.09914 4.12401 4.14721 4.15180 4.16009 4.24985 4.29429 4.34220 4.35747 4.39600 4.41504 4.54959 4.74360 4.83365 4.88565 5.00463 5.21229 5.44484 5.48059 5.67758 9.77247 23.56240 23.75735 23.79552 23.86000 23.88542 23.90054 23.91067 23.91787 23.93107 23.94955 23.95431 23.98197 24.00961 24.01948 24.06398 24.09082 24.17038 25.82699 26.11862 26.59634 35.45137 35.49242 35.62606 49.99145 215.76419 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 0.331516 -0.249772 0.173101 -0.052428 -0.188187 0.309355 0.407708 0.167488 -0.570561 -0.568275 -0.791483 -0.777602 -0.661346 -0.560884 1.062340 0.156619 -0.664580 -0.275594 -0.879951 -0.735900 0.038376 0.862015 0.178541 0.177036 0.169731 0.170785 0.179515 0.230187 0.245066 0.158637 0.165105 0.158001 0.171646 0.162897 0.165120 0.166831 0.142799 0.285056 0.239325 0.162083 0.152133 0.178101 0.178239 0.219170 0.412042 1.00000 -22.8416 -3.9036 -3.7237 23.4700 -48.9310 -123.6986 -128.1689 29.7932 12.0253 -1.3500 51.3352 -23.4324 -27.9027 29.7932 12.0253 -1.3500 -869.3784 -13.7437 -28.6743 -60.9895 -150.4075 -91.4049 -33.3822 -1.5411 -8.7019 -40.2927 -8566.9466 -1475.0692 -848.5884 1201.4265 253.7461 85.4979 11.3846 105.7611 -17.5173 -1968.4080 -1887.0632 -359.3608 43.5117 64.3486 59.6320 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON36 APULGAR 2024-11-01T00:00:00.000 0 Electronic spectrum metconazole_cis CONF20 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.5203132 RMSD=5.994e-09 PG=C01 [X(C17H23Cl1N3O1)] 0 -4.6880547551 -4.5400464252 1.6392474831 0 1.4485203523 0.8124203449 -1.8656798547 0 1.4830782814 3.3610593723 -0.6153868917 0 2.0408066712 4.2072305387 0.3021608721 0 2.6280892697 4.7650609262 -1.7353407901 0 1.2827286467 0.8626460333 -0.4363340159 0 2.6347441172 0.5591797108 0.3026304242 0 0.3259058452 -0.2599441273 0.069114141 0 2.6916123077 -0.9818205935 0.1722636548 0 1.2432582639 -1.4838603692 0.3459267792 0 0.6414194418 2.2315420356 -0.1885238557 0 -0.8525281742 -0.5565084198 -0.8746981935 0 2.5648786387 0.9537296166 1.7908205072 0 3.8690984322 1.2139572601 -0.330656887 0 -1.8231966887 -1.5477797093 -0.2737635369 0 1.8326570636 3.6947684186 -1.846143401 0 -2.6877337115 -1.1589820707 0.7573519338 0 -1.8648750946 -2.877279008 -0.7038566519 0 -3.5664145347 -2.0633864877 1.3480585007 0 -2.737063538 -3.8007596399 -0.1268211702 0 2.7351557718 5.0554924421 -0.4051818387 0 -3.5770888534 -3.3797759332 0.8965358723 0 -0.0914549636 0.0850507614 1.0189988336 0 3.3862862892 -1.4152269933 0.8953605212 0 3.068294987 -1.248832954 -0.8218952617 0 1.0245518067 -2.3040646194 -0.3412168876 0 1.0706770256 -1.8657555816 1.3537796423 0 0.4320840232 2.3923871172 0.8647487623 0 -0.2910692475 2.3021282869 -0.7481567609 0 -0.4696942714 -0.9432971772 -1.8216327637 0 -1.3855677453 0.3721411316 -1.1009480125 0 2.5176882245 2.0375395249 1.9200167743 0 1.7073516519 0.511809799 2.3035961683 0 3.4678442994 0.6017485909 2.297681384 0 4.7710343508 0.8207506766 0.1483225264 0 3.9418490641 0.9995457455 -1.3988231093 0 3.8797066718 2.2979597806 -0.1945835651 0 1.9121905575 0.0040442456 -2.1154773152 0 1.5381010327 3.1957134008 -2.7527650416 0 -2.6793989951 -0.1315857895 1.1071146652 0 -1.2098639752 -3.2041315125 -1.5042682652 0 -4.2314826615 -1.749546051 2.1431790987 0 -2.7601099139 -4.8276383215 -0.4703149616 0 3.3144089642 5.8738082373 -0.0106644196 0 3.060595102 5.2654387945 -2.5059263789 Gaussian 16 1-Nov-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:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,20.2/rA:45nClONN2NCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/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;s5;/rC:-4.6881,-4.54,1.6392;1.4485,.8124,-1.8657;1.4831,3.3611,-.6154;2.0408,4.2072,.3022;2.6281,4.7651,-1.7353;1.2827,.8626,-.4363;2.6347,.5592,.3026;.3259,-.2599,.0691;2.6916,-.9818,.1723;1.2433,-1.4839,.3459;.6414,2.2315,-.1885;-.8525,-.5565,-.8747;2.5649,.9537,1.7908;3.8691,1.214,-.3307;-1.8232,-1.5478,-.2738;1.8327,3.6948,-1.8461;-2.6877,-1.159,.7574;-1.8649,-2.8773,-.7039;-3.5664,-2.0634,1.3481;-2.7371,-3.8008,-.1268;2.7352,5.0555,-.4052;-3.5771,-3.3798,.8965;-.0915,.0851,1.019;3.3863,-1.4152,.8954;3.0683,-1.2488,-.8219;1.0246,-2.3041,-.3412;1.0707,-1.8658,1.3538;.4321,2.3924,.8647;-.2911,2.3021,-.7482;-.4697,-.9433,-1.8216;-1.3856,.3721,-1.1009;2.5177,2.0375,1.92;1.7074,.5118,2.3036;3.4678,.6017,2.2977;4.771,.8208,.1483;3.9418,.9995,-1.3988;3.8797,2.298,-.1946;1.9122,.004,-2.1155;1.5381,3.1957,-2.7528;-2.6794,-.1316,1.1071;-1.2099,-3.2041,-1.5043;-4.2315,-1.7495,2.1432;-2.7601,-4.8276,-.4703;3.3144,5.8738,-.0107;3.0606,5.2654,-2.5059; 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 CONF20 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 1956.8804076488 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 -0.0562614459 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.865155 0.000000 10.275881 2.839012 0.000000 11.116665 4.071250 1.367099 0.000000 12.308486 4.126953 2.129922 2.192599 0.000000 8.315490 1.439805 2.512821 3.508034 4.327384 0.000000 9.022862 2.484517 3.165378 3.696084 4.673629 1.570384 0.000000 6.776754 2.480657 3.862545 4.790704 5.814360 1.559229 2.460940 0.000000 8.323010 2.986267 4.576194 5.231317 6.055546 2.399459 1.547550 2.475543 0.000000 6.796575 3.194721 4.945188 5.746870 6.730412 2.473779 2.472270 1.554391 1.542703 0.000000 8.808998 2.340549 1.471873 2.470304 3.571865 1.531850 2.647899 2.524565 3.828728 3.801587 0.000000 6.074517 2.854967 4.568330 5.696454 6.416736 2.601054 3.846028 1.538648 3.719940 2.596580 3.236656 0.000000 9.099978 3.825731 3.571465 3.616079 5.192693 2.571463 1.541188 3.074130 2.526290 3.126698 3.041431 4.589605 0.000000 10.498283 2.894257 3.222454 3.564098 4.015418 2.612259 1.534085 3.858292 2.541819 3.825052 3.387269 5.071912 2.503872 0.000000 4.562969 4.336920 5.928310 6.955743 7.861432 3.934889 4.964347 2.528780 4.571953 3.129097 4.512745 1.511932 5.456671 6.327136 0.000000 11.067060 2.907898 1.322244 2.218368 1.338102 3.211059 3.884905 4.645241 5.165487 5.654269 2.511530 5.121258 4.612694 3.549397 6.581942 0.000000 4.026241 5.279708 6.301655 7.166766 8.340610 4.612639 5.611383 3.219311 5.413971 3.965793 4.844956 2.528743 5.755132 7.057383 1.400638 7.125378 0.000000 4.028061 5.093359 7.080500 8.152098 8.925024 4.895510 5.750551 3.499635 5.012178 3.564289 5.713767 2.537717 6.365749 7.053789 1.397958 7.626819 2.400994 0.000000 2.734358 6.614223 7.666623 8.476761 9.721467 5.938006 6.813600 4.476412 6.458729 4.947026 6.205914 3.817919 6.847758 8.297344 2.436178 8.515236 1.392466 2.787116 0.000000 2.733479 6.467161 8.327061 9.334880 10.234524 6.164566 6.931798 4.685888 6.124246 4.629738 6.914233 3.825697 7.375168 8.296403 2.435706 8.945466 2.786249 1.395170 2.425192 0.000000 12.302768 4.668206 2.117307 1.304608 1.365700 4.437395 4.552791 5.855195 6.065022 6.749301 3.522126 6.677310 4.655736 4.006092 8.024902 2.177715 8.329400 9.174876 9.667579 10.414215 0.000000 1.769772 7.103597 8.563297 9.459212 10.572104 6.587299 7.379361 5.064716 6.750657 5.208974 7.103524 4.304804 7.569860 8.834823 2.793197 9.318627 2.396299 2.396964 1.391714 1.389291 10.615680 0.000000 6.550188 3.349920 3.985298 4.696037 6.073286 2.147331 2.858346 1.093386 3.098490 2.167018 2.569560 2.139374 2.899383 4.333819 2.708560 4.994127 2.890803 3.858581 4.098708 4.838561 5.892649 4.916265 0.000000 8.689813 4.042362 5.358868 5.811560 6.759542 3.374473 2.194180 3.373913 1.092375 2.213404 4.691271 4.673120 2.662426 2.940890 5.340705 6.003471 6.080989 5.680650 6.997506 6.650642 6.632163 7.235195 3.789565 0.000000 8.777828 2.821688 4.879207 5.664615 6.098777 2.791997 2.172886 3.048360 1.096147 2.179405 4.289976 3.981828 3.454127 2.635894 4.931177 5.197603 5.969419 5.196339 7.027913 6.379471 6.326859 7.187145 3.892577 1.754358 0.000000 6.446373 3.495170 5.690259 6.621456 7.381561 3.178641 3.347451 2.198842 2.188854 1.092124 4.554320 2.619539 4.187053 4.524161 2.947234 6.237294 4.037218 2.967974 4.897811 4.054110 7.556013 4.885108 2.967074 2.810150 2.349777 0.000000 6.355810 4.204796 5.600651 6.239248 7.479032 3.270114 3.071080 2.187163 2.191975 1.091511 4.398956 3.221639 3.220736 4.489223 3.335343 6.460615 3.870518 3.724851 4.641305 4.520543 7.332674 4.909486 2.295272 2.403158 3.017388 1.751358 0.000000 8.652994 3.314314 2.057600 2.489608 4.148793 2.180945 2.920332 2.771131 4.119500 3.994055 1.085853 3.656759 2.734256 3.825018 4.680536 3.317640 4.728321 5.958685 6.006288 7.027217 3.742859 7.027969 2.371010 4.819354 4.801339 4.884878 4.333443 0.000000 8.476352 2.548384 2.070401 3.189079 3.944877 2.155500 3.564044 2.759131 4.530771 4.229053 1.089820 2.915999 4.052286 4.320349 4.170642 2.766809 4.471000 5.413417 5.846343 6.604104 4.105689 6.766607 2.842203 5.481133 4.888772 4.807647 4.862483 1.769904 0.000000 6.535202 2.600775 4.878097 6.110732 6.495311 2.872537 4.050613 2.162146 3.737776 2.815090 3.739147 1.092178 5.084994 5.069702 2.143191 5.178134 3.408428 2.633674 4.570691 4.022243 6.947149 4.793826 3.044627 4.740607 3.689200 2.505213 3.647865 4.376830 3.423017 0.000000 6.522628 2.968285 4.171155 5.330729 5.984116 2.793226 4.262385 2.167422 4.480812 3.528302 2.898028 1.094399 4.930172 5.377129 2.135849 4.685311 2.737381 3.308496 4.084791 4.493169 6.276801 4.782216 2.500265 5.472707 4.747875 3.680753 4.131224 3.353985 2.246606 1.757438 0.000000 9.760441 4.120138 3.041446 2.748169 4.562149 2.908245 2.194354 3.675348 3.493054 4.062289 2.829128 5.088995 1.092503 2.751387 6.042389 4.171287 6.218196 7.088513 7.359418 8.117124 3.816003 8.218341 3.381076 3.704859 4.315263 5.117828 4.201212 2.364160 3.883076 5.640016 5.209145 0.000000 8.177031 4.188105 4.085215 4.215812 5.937248 2.794747 2.205938 2.738048 2.782495 2.833823 3.210039 4.218512 1.092513 3.479289 4.832128 5.231373 4.949666 5.769879 5.946200 6.652669 5.388776 6.711898 2.251226 2.918119 3.836760 3.923060 2.638242 2.689454 4.063511 4.886142 4.601802 1.769641 0.000000 9.663865 4.632022 4.476501 4.360968 5.856930 3.509649 2.162428 3.947253 2.761816 3.620483 4.101965 5.483719 1.093684 2.728363 6.263219 5.423273 6.585129 7.039230 7.581921 7.985059 5.261001 8.212602 3.817148 2.457915 3.649116 4.623550 3.567343 3.804671 5.128143 5.904246 5.929503 1.762647 1.762798 0.000000 10.974305 3.885277 4.224580 4.352707 4.868058 3.537210 2.157769 4.575297 2.752060 4.218469 4.376930 5.879445 2.753653 1.094313 7.019400 4.568581 7.741026 7.644405 8.903408 8.820748 4.731195 9.375255 4.994310 2.734079 2.850232 4.903086 4.728963 4.670096 5.350051 5.870079 6.298069 3.114008 3.758564 2.523095 0.000000 10.695429 2.543552 3.498010 4.098359 4.002289 2.831263 2.190294 4.100756 2.820854 4.061262 3.724980 5.067747 3.474475 1.091899 6.402373 3.451523 7.297924 7.016466 8.561597 8.322788 4.346738 8.998975 4.790585 3.376841 2.480151 4.532438 4.902081 4.402524 4.476347 4.838917 5.372498 3.757707 4.351870 3.747942 1.764419 0.000000 11.114306 3.303038 2.655388 2.696966 3.166554 2.977056 2.195566 4.386560 3.507578 4.641678 3.238974 5.568177 2.734512 1.092561 6.878887 2.978110 7.482506 7.748721 8.766174 8.998923 2.993048 9.435625 4.705303 3.901179 3.692106 5.417752 5.255911 3.607936 4.207355 5.663067 5.679207 2.528724 3.761696 3.042720 1.759033 1.771986 0.000000 8.849291 0.964811 3.701886 4.850597 4.829523 1.988201 2.584087 2.712642 2.610208 2.952938 3.207765 3.081789 4.072722 2.911866 4.444456 3.701393 5.546628 4.955898 6.803342 6.328258 5.396250 7.117208 3.721035 3.640389 2.140008 3.043562 4.029893 4.095930 3.464839 2.580150 3.469867 4.559270 4.452864 4.717338 3.736949 2.371525 3.580922 0.000000 10.858028 2.544608 2.144470 3.257062 2.164735 3.297616 4.182030 4.623201 5.228592 5.620252 2.882533 4.829225 5.169616 3.902245 6.320166 1.076003 7.010134 7.256687 8.398272 8.609486 3.225347 9.095033 5.153434 6.163228 5.081707 6.027176 6.534574 3.867171 2.857064 4.693576 4.387357 4.912825 5.727021 5.996630 4.950618 3.526233 3.582369 3.276100 0.000000 4.873642 5.173816 5.700158 6.461704 7.760550 4.366828 5.418899 3.182103 5.517663 4.218447 4.276785 2.728662 5.398871 6.838164 2.155345 6.612214 1.085332 3.388495 2.139323 3.871532 7.649198 3.376526 2.598490 6.203637 6.164844 4.531730 4.138992 4.013790 3.881896 3.757557 2.608310 5.689959 4.592288 6.304271 7.572000 7.169387 7.114701 5.611256 6.614900 0.000000 4.874851 4.830146 7.151488 8.292064 8.848238 4.887963 5.675245 3.674556 4.792801 3.521415 5.891093 2.744805 6.511075 6.833208 2.152631 7.547757 3.388460 1.084680 3.871744 2.141416 9.219141 3.376161 4.293767 5.484797 4.753048 2.674962 3.893656 6.295177 5.633364 2.399988 3.603230 7.286665 6.067800 7.128850 7.396072 6.649975 7.608680 4.518096 7.075880 4.291782 0.000000 2.872159 7.409255 8.147649 8.843876 10.224321 6.624497 7.474149 5.224026 7.239002 5.768318 6.710520 4.684897 7.322731 8.973385 3.417918 9.073535 2.156952 3.870171 1.083064 3.404947 10.066615 2.154066 4.665764 7.726527 7.894880 5.840001 5.361861 6.367013 6.348444 5.524565 4.808861 7.742295 6.356824 8.051838 9.572418 9.322373 9.361561 7.678278 9.039577 2.469856 4.954783 0.000000 2.872270 7.174251 9.223907 10.260330 11.074875 6.980332 7.662878 5.538800 6.702574 5.279589 7.841035 4.695204 8.178781 8.970328 3.416711 9.778437 3.869295 2.158678 3.405539 1.083051 11.308336 2.152218 5.785697 7.161551 6.848486 4.550687 5.174456 8.006327 7.550293 4.707459 5.415235 8.983290 7.494165 8.713636 9.434254 8.929415 9.743579 6.919690 9.383942 4.954564 2.471456 4.297667 0.000000 13.236692 5.704408 3.167549 2.120708 2.162143 5.424082 5.367064 6.823521 6.886290 7.651935 4.521350 7.710959 5.292855 4.703646 9.030182 3.211353 9.277699 10.192499 10.592022 11.411883 1.077413 11.573443 6.794838 7.345480 7.172913 8.498842 8.172936 4.603742 5.128378 8.004497 7.317571 4.367980 6.057183 5.757310 5.261219 5.106770 3.624925 6.391446 4.224521 8.558033 10.252263 10.940523 12.313895 0.000000 13.167064 4.778920 3.112774 3.169405 1.015501 5.179634 5.497110 6.681259 6.807136 7.549094 4.519656 7.201979 6.107258 4.669045 8.674902 2.100036 9.217671 9.685637 10.605760 11.021295 2.136145 11.418202 7.014053 7.503741 6.728429 8.131963 8.349314 5.150238 4.806726 7.174929 6.759193 5.504821 6.896359 6.707496 5.452146 4.494455 3.849569 5.399403 2.581217 8.667726 9.538017 11.135466 11.827702 2.580866 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:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,20.2/rA:45nClONN2NCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/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;s5;/rC:6.777,-.3931,.5802;-1.7831,.2263,-1.6404;-3.4564,-1.2175,.1418;-4.2904,-1.2155,1.2249;-5.427,-1.4317,-.6376;-1.4712,.2762,-.2356;-2.0235,1.5911,.4217;.0667,.3602,.007;-.959,2.6126,-.0454;.397,1.8791,.0093;-2.0029,-1.0542,.3065;.9073,-.4659,-.9821;-2.0166,1.4984,1.9601;-3.4257,1.9992,-.0481;2.3746,-.4635,-.6174;-4.1371,-1.3498,-.984;2.8366,-1.2131,.4718;3.3002,.3041,-1.3305;4.1778,-1.1996,.8459;4.6487,.3328,-.9739;-5.4878,-1.3474,.7241;5.0697,-.4205,.1149;.2505,-.0382,1.0085;-.9831,3.5175,.566;-1.1801,2.9237,-1.073;1.0257,2.1473,-.8426;.9583,2.1429,.9075;-1.8055,-1.1628,1.3688;-1.5291,-1.8785,-.2262;.7774,-.0658,-1.9901;.5458,-1.4987,-.9992;-2.7543,.78,2.3252;-1.0398,1.217,2.3604;-2.2743,2.4752,2.3792;-3.6574,2.9979,.3347;-3.4959,2.0381,-1.1371;-4.2007,1.3249,.3239;-1.5428,1.0605,-2.0612;-3.729,-1.3781,-1.9792;2.1401,-1.8216,1.0397;2.9704,.8901,-2.1816;4.5229,-1.7855,1.6889;5.3557,.9308,-1.5356;-6.4032,-1.3869,1.2911;-6.2075,-1.5434,-1.2776; 0.6756946 0.1019620 0.0975506 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= 1.06D-06 NBF= 1073 NBsUse= 1070 1.00D-06 EigRej= 8.58D-07 NBFU= 1070 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= 1168 1164 1168 1168 1168 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1361.52683937141 -1361.58387617588 -0.057036804476 -1361.58383924775 0.000036928130 -1361.58414727842 -0.000308030671 -1361.58417465935 -0.000027380926 -1361.58417823033 -0.000003570980 -1361.58417851793 -0.000000287596 -1361.58417853377 -0.000000015844 -1361.58417853607 -0.000000002300 -1361.58417853632 -0.000000000252 -1361.58417853651 -0.000000000187 -1361.58417853623 0.000000000280 -1361.58417853633 -0.000000000100 -1361.58417854 13 1.356060524410e+03 -7.081461437600e+03 2.406997894479e+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. 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2.55084 2.55806 2.57348 2.58771 2.59636 2.62479 2.62516 2.62848 2.66286 2.66501 2.67226 2.68535 2.70133 2.70547 2.72973 2.75198 2.77623 2.77911 2.79190 2.79457 2.80685 2.80875 2.80981 2.82217 2.83766 2.84253 2.85244 2.85984 2.86053 2.87299 2.87776 2.88422 2.88715 2.89419 2.89779 2.90529 2.90993 2.92367 2.93366 2.93746 2.94141 2.94817 2.94907 2.96008 2.96594 2.98018 2.98382 2.98720 2.99932 3.00209 3.01262 3.02470 3.03940 3.04449 3.05767 3.06056 3.06919 3.07817 3.08334 3.08910 3.09730 3.11250 3.11580 3.13100 3.13845 3.14303 3.15065 3.15631 3.16297 3.16610 3.17327 3.17670 3.18648 3.19472 3.20894 3.21327 3.22763 3.23181 3.23495 3.24681 3.24898 3.25429 3.26502 3.27556 3.27876 3.28712 3.28789 3.29338 3.29784 3.30276 3.31028 3.32305 3.32543 3.32848 3.34499 3.35266 3.35439 3.36092 3.36454 3.37711 3.38041 3.38199 3.39042 3.39515 3.40379 3.40789 3.41166 3.42093 3.43325 3.44447 3.45389 3.47263 3.48553 3.48672 3.49520 3.50069 3.51520 3.52171 3.52756 3.53353 3.55286 3.55650 3.55797 3.57464 3.58007 3.59323 3.59660 3.60488 3.60851 3.62024 3.63156 3.63696 3.64586 3.64993 3.66348 3.67112 3.68189 3.69852 3.70264 3.71168 3.72141 3.73192 3.74510 3.74750 3.76285 3.77364 3.78181 3.79128 3.80096 3.80481 3.81943 3.83191 3.84054 3.84440 3.85379 3.85699 3.86669 3.87606 3.89320 3.89522 3.90017 3.91255 3.92516 3.93706 3.95175 3.96688 3.97257 3.97839 3.99165 3.99698 4.00299 4.01058 4.01432 4.02085 4.03004 4.03956 4.06150 4.07475 4.09296 4.09642 4.10790 4.12226 4.12682 4.13034 4.13701 4.16508 4.16815 4.17675 4.19176 4.20122 4.21636 4.22604 4.24198 4.25397 4.26037 4.26754 4.27218 4.28228 4.28890 4.29472 4.31153 4.32051 4.33547 4.34217 4.34538 4.35234 4.36606 4.36804 4.37501 4.38413 4.39226 4.40392 4.41227 4.41873 4.42760 4.43724 4.44383 4.45468 4.45922 4.47757 4.48601 4.49304 4.49587 4.50509 4.51444 4.52241 4.53377 4.54144 4.54838 4.54933 4.55446 4.56204 4.57609 4.58577 4.59829 4.60745 4.61200 4.61571 4.62037 4.64122 4.65887 4.66822 4.67426 4.69308 4.69500 4.69964 4.71475 4.72524 4.73796 4.74954 4.75854 4.77227 4.78113 4.79034 4.80996 4.81659 4.81904 4.82956 4.83821 4.84292 4.84496 4.86172 4.86870 4.88926 4.89905 4.90184 4.91702 4.94326 4.96117 4.98335 4.98617 5.00370 5.03970 5.05120 5.06145 5.07855 5.10202 5.11853 5.14490 5.15305 5.17374 5.19513 5.20010 5.22697 5.25506 5.26313 5.26833 5.30695 5.35062 5.36674 5.40782 5.42417 5.43543 5.44059 5.46836 5.50440 5.52720 5.56046 5.56928 5.58779 5.60630 5.61983 5.67965 5.70272 5.72892 5.73507 5.74896 5.80853 5.81558 5.83187 5.84065 5.85523 5.86937 5.87472 5.88843 5.89811 5.92243 5.93142 5.94729 5.94960 5.98142 6.01045 6.02482 6.05459 6.15639 6.18266 6.20062 6.39676 6.51552 6.58550 6.61267 6.67529 7.08435 7.11918 7.12831 7.13665 7.18556 7.19231 7.20992 7.21538 7.23467 7.24209 7.26287 7.26736 7.29207 7.29960 7.30733 7.31076 7.32871 7.33505 7.34212 7.35863 7.37614 7.38208 7.39333 7.40417 7.41176 7.42861 7.43925 7.45235 7.46648 7.50213 7.50493 7.52104 7.53289 7.55338 7.56090 7.59909 7.62186 7.62820 7.65871 7.67423 7.70750 7.72045 7.74426 7.75808 7.80675 7.82858 7.83741 7.85211 7.85959 7.87572 7.88059 7.89770 7.90678 7.90919 7.92824 7.94757 7.95693 7.97296 8.01361 8.02428 8.04369 8.05538 8.08895 8.11780 8.13598 8.16011 8.20881 8.21871 8.27655 8.28500 8.32155 8.32940 8.36487 8.39664 8.43395 8.45258 8.50682 8.54569 8.61592 8.70667 8.75346 8.78615 8.84398 8.89265 9.28607 9.36778 10.01974 10.14741 10.34151 10.43714 10.47788 10.49511 10.57600 10.61127 10.72163 10.75153 10.94961 10.97412 11.17652 11.22671 11.47094 12.28378 14.53125 14.57246 14.57893 14.91818 15.12979 24.00591 24.31322 24.40344 24.43759 24.46032 24.46928 24.51134 24.53378 24.57528 24.62307 24.95403 24.95653 24.98245 25.09521 25.35826 25.39693 25.77783 26.02953 27.05242 28.08176 36.09602 36.21670 36.30451 50.34573 216.03085 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 -0.360319 -0.778226 -0.111255 -0.680672 -0.773574 0.382170 -0.220408 -0.262243 -0.169039 -0.301357 0.320316 0.058784 -0.582063 -0.498369 0.806258 0.677815 -0.247020 -0.406345 -1.100913 -0.643788 0.600053 1.220824 0.141120 0.143649 0.160511 0.159453 0.158803 0.184092 0.192455 0.124255 0.153830 0.169852 0.163751 0.158440 0.151672 0.159866 0.165404 0.272211 0.273324 0.162955 0.153714 0.163883 0.162429 0.240111 0.253592 1.00000 -22.8490 -3.9635 -3.7289 23.4881 -48.9771 -123.4213 -127.8590 29.8159 11.9047 -1.1934 51.1087 -23.3355 -27.7732 29.8159 11.9047 -1.1934 -868.6858 -14.5027 -28.6273 -60.9073 -150.9706 -91.1206 -33.7784 -1.9820 -8.8402 -39.4252 -8571.8380 -1472.5838 -847.9054 1197.8266 247.8323 87.6353 11.2274 105.7774 -17.0008 -1961.9988 -1883.3236 -359.3644 44.8896 63.7065 59.7850 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON36 APULGAR 2024-11-01T00:00:00.000 0 Single Point metconazole_cis CONF20 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.5841785 RMSD=1.391e-09 Dipole=4.7932208,7.2426872,-3.1564431 Quadrupole=-15.0314794,30.2773622,-15.2458829,22.7469113,-11.8645911,-17.6178363 PG=C01 [X(C17H23Cl1N3O1)] 0 -4.6880547551 -4.5400464252 1.6392474831 0 1.4485203523 0.8124203449 -1.8656798547 0 1.4830782814 3.3610593723 -0.6153868917 0 2.0408066712 4.2072305387 0.3021608721 0 2.6280892697 4.7650609262 -1.7353407901 0 1.2827286467 0.8626460333 -0.4363340159 0 2.6347441172 0.5591797108 0.3026304242 0 0.3259058452 -0.2599441273 0.069114141 0 2.6916123077 -0.9818205935 0.1722636548 0 1.2432582639 -1.4838603692 0.3459267792 0 0.6414194418 2.2315420356 -0.1885238557 0 -0.8525281742 -0.5565084198 -0.8746981935 0 2.5648786387 0.9537296166 1.7908205072 0 3.8690984322 1.2139572601 -0.330656887 0 -1.8231966887 -1.5477797093 -0.2737635369 0 1.8326570636 3.6947684186 -1.846143401 0 -2.6877337115 -1.1589820707 0.7573519338 0 -1.8648750946 -2.877279008 -0.7038566519 0 -3.5664145347 -2.0633864877 1.3480585007 0 -2.737063538 -3.8007596399 -0.1268211702 0 2.7351557718 5.0554924421 -0.4051818387 0 -3.5770888534 -3.3797759332 0.8965358723 0 -0.0914549636 0.0850507614 1.0189988336 0 3.3862862892 -1.4152269933 0.8953605212 0 3.068294987 -1.248832954 -0.8218952617 0 1.0245518067 -2.3040646194 -0.3412168876 0 1.0706770256 -1.8657555816 1.3537796423 0 0.4320840232 2.3923871172 0.8647487623 0 -0.2910692475 2.3021282869 -0.7481567609 0 -0.4696942714 -0.9432971772 -1.8216327637 0 -1.3855677453 0.3721411316 -1.1009480125 0 2.5176882245 2.0375395249 1.9200167743 0 1.7073516519 0.511809799 2.3035961683 0 3.4678442994 0.6017485909 2.297681384 0 4.7710343508 0.8207506766 0.1483225264 0 3.9418490641 0.9995457455 -1.3988231093 0 3.8797066718 2.2979597806 -0.1945835651 0 1.9121905575 0.0040442456 -2.1154773152 0 1.5381010327 3.1957134008 -2.7527650416 0 -2.6793989951 -0.1315857895 1.1071146652 0 -1.2098639752 -3.2041315125 -1.5042682652 0 -4.2314826615 -1.749546051 2.1431790987 0 -2.7601099139 -4.8276383215 -0.4703149616 0 3.3144089642 5.8738082373 -0.0106644196 0 3.060595102 5.2654387945 -2.5059263789