Gaussian 16 GINC-HAMILTON07 APULGAR Optimization metconazole_cis CONF47 octanol EM64L-G16RevC.01 23-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 85 85 630 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C17H23ClN3O)] C1[X(C17H23ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 297.6543999999998 1 1 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s4;/rC:4.6691,3.6639,1.4181;-2.0875,-.8434,-1.8381;-1.1385,-2.9627,-.2685;-.799,-3.2028,-1.5375;.448,-4.4664,-.2854;-2.1374,-.6722,-.4308;-3.3803,.1781,-.0236;-.9479,.1658,.0912;-2.9067,1.5955,-.3878;-1.3879,1.6261,-.1469;-2.234,-2.0863,.1326;.4259,-.1554,-.5076;-3.6593,.0999,1.4813;-4.653,-.2051,-.7706;1.4881,.7971,-.0286;-.3725,-3.7518,.4682;1.9517,.7492,1.2845;2.0289,1.7554,-.8797;2.9238,1.6266,1.7389;3.0038,2.6426,-.4453;.1661,-4.1034,-1.5248;3.4452,2.5687,.8647;-.8832,-.0094,1.1688;-3.4403,2.3496,.1924;-3.1306,1.8079,-1.437;-.8722,2.0528,-1.0101;-1.1197,2.2513,.7043;-3.1633,-2.567,-.1793;-2.2046,-2.0776,1.2188;.3828,-.1162,-1.598;.7329,-1.1681,-.2364;-4.4449,.8122,1.7387;-4.0171,-.8847,1.7887;-2.7928,.3473,2.0966;-4.9791,-1.2222,-.5402;-5.4662,.4608,-.4749;-4.5479,-.1229,-1.8521;-1.9227,-.0014,-2.2793;-.4435,-3.7794,1.5443;1.5545,.0105,1.9712;1.6911,1.813,-1.9075;3.2731,1.5714,2.7614;3.4126,3.3781,-1.1255;.6379,-4.4644,-2.4247;-1.208,-2.6566,-2.2941; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6600362/Gau-1856368.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6600362/" 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 CONF47 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 6 38 4 11 16 21 45 16 21 7 8 11 9 13 14 10 12 23 10 24 25 26 27 28 29 15 30 31 32 33 34 35 36 37 17 18 39 19 40 20 41 22 42 22 43 44 1.7331 1.4186 0.9647 1.3354 1.4592 1.3237 1.32 1.0189 1.3235 1.3219 1.56 1.5458 1.5253 1.5382 1.5325 1.5247 1.5436 1.5327 1.0936 1.5381 1.0909 1.0936 1.0923 1.0897 1.0917 1.0866 1.5049 1.0919 1.0924 1.0912 1.0918 1.0911 1.0927 1.0919 1.0897 1.3934 1.3911 1.0788 1.3861 1.084 1.3878 1.0834 1.3869 1.082 1.3843 1.082 1.0783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 6 4 4 11 3 3 21 16 2 2 2 7 7 8 6 6 6 9 9 13 6 6 6 10 10 12 7 7 7 10 10 24 8 8 8 9 9 26 3 3 3 6 6 28 8 8 8 15 15 30 7 7 7 32 32 33 7 7 7 35 35 36 12 12 17 3 3 5 15 15 19 15 15 20 17 17 22 18 18 22 4 4 5 1 1 19 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 38 11 16 16 21 45 45 21 7 8 11 8 11 11 9 13 14 13 14 14 10 12 23 12 23 23 10 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 5 39 39 19 40 40 20 41 41 22 42 42 22 43 43 5 44 44 19 20 20 110.7526 124.0613 105.9338 129.7601 107.4236 120.4791 131.784 104.6756 110.6593 111.9244 104.8828 103.2633 111.0028 115.2476 101.2509 111.9368 113.5869 109.6101 111.8748 108.4425 103.968 116.3712 106.9471 113.1663 108.6886 107.3601 106.5747 111.1244 110.0684 112.7055 110.4024 106.0086 106.6672 110.9128 110.619 110.4969 112.1329 106.0803 114.0617 107.2263 105.0267 110.8887 111.1092 108.1856 112.0656 110.3214 110.4327 108.8436 108.0207 106.9928 109.23 112.4623 113.4308 106.6355 106.9028 107.8179 112.319 109.6167 112.7544 106.757 107.9556 107.1352 120.869 121.0417 118.0879 111.3318 122.1577 126.5103 121.3685 119.8965 118.7341 121.4644 119.7207 118.8139 119.1429 120.2536 120.6027 119.0793 120.2098 120.7106 110.6253 122.7034 126.6706 119.5646 119.5783 120.8567 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 38 38 38 11 11 16 16 4 4 4 16 16 16 4 4 11 11 3 3 45 45 21 21 16 16 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 7 7 7 8 8 8 6 6 6 13 13 13 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 9 9 9 13 13 13 6 6 6 12 12 12 23 23 23 6 6 6 10 10 10 23 23 23 7 7 7 24 24 24 25 25 25 8 8 30 30 31 31 12 12 18 18 12 12 17 17 15 15 40 40 15 15 41 41 17 17 42 42 18 18 43 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 4 4 4 4 11 11 11 11 11 11 16 16 16 16 21 21 21 21 16 16 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 7 8 11 21 45 21 45 6 28 29 6 28 29 5 39 5 39 5 44 5 44 3 39 4 44 9 13 14 9 13 14 9 13 14 10 12 23 10 12 23 10 12 23 3 28 29 3 28 29 3 28 29 10 24 25 10 24 25 10 24 25 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 9 26 27 9 26 27 9 26 27 15 30 31 15 30 31 15 30 31 8 26 27 8 26 27 8 26 27 17 18 17 18 17 18 19 40 19 40 20 41 20 41 22 42 22 42 22 43 22 43 1 20 1 20 1 19 1 19 66.7579 -47.8288 -173.4702 -175.8066 9.8946 -1.0068 -175.3057 -55.4719 67.7079 -177.3593 131.038 -105.7823 9.1506 0.8226 -178.9973 175.2172 -4.6027 0.8683 -178.8566 174.2755 -5.4495 -0.3014 179.5089 -0.357 179.3545 -77.1924 166.1267 42.8981 42.7319 -73.9489 162.8224 166.781 50.1001 -73.1286 82.4036 -42.7515 -162.7004 -36.6489 -161.804 78.2471 -157.8663 76.9786 -42.9703 57.3345 -63.8337 175.8076 176.8769 55.7086 -64.6501 -66.2023 172.6294 52.2708 -32.7445 -155.8878 86.989 85.6299 -37.5133 -154.6365 -154.0433 82.8135 -34.3097 172.2788 -69.5369 53.1499 60.7619 178.9462 -58.367 -61.6327 56.5516 179.2384 64.3878 -177.1109 -57.8579 178.2605 -63.2383 56.0148 -60.7337 57.7676 177.0206 16.2027 -104.1747 138.4004 143.381 23.0036 -94.4213 -97.4522 142.1704 24.7455 174.723 53.2724 -64.797 54.379 -67.0716 174.859 -65.5504 172.999 54.9296 10.6637 131.3078 -110.5753 132.8141 -106.5418 11.5751 -108.8534 11.7907 129.9076 71.2624 -108.3137 -166.4415 13.9824 -50.6081 129.8158 -179.6093 0.7541 -0.021 -179.6576 179.6586 -0.7068 0.0711 179.7056 -0.1181 -179.8015 179.5226 -0.1608 0.0194 179.8144 -179.6183 0.1766 -179.5745 0.2116 0.1077 179.8939 179.623 -0.1631 -0.1709 -179.957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1999.0902113056 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= 1.18D-06 NBF= 630 NBsUse= 628 1.00D-06 EigRej= 9.08D-07 NBFU= 628 Berny optimization. local minimum Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00320 0.00344 0.00407 0.00481 0.00777 0.00836 0.01095 0.01304 0.01598 0.01777 0.01950 0.02203 0.02209 0.02230 0.02236 0.02252 0.02265 0.02274 0.02276 0.02283 0.02459 0.02694 0.02722 0.03103 0.03802 0.04013 0.04186 0.04344 0.04703 0.04750 0.04887 0.04995 0.05248 0.05318 0.05414 0.05426 0.05445 0.05628 0.05707 0.05719 0.06130 0.06242 0.06982 0.07223 0.07345 0.07526 0.09234 0.09514 0.09761 0.10136 0.11967 0.12702 0.13289 0.14376 0.14826 0.15630 0.15942 0.15966 0.15998 0.16000 0.16001 0.16003 0.16009 0.16013 0.16029 0.16080 0.16181 0.16488 0.17602 0.18440 0.19481 0.21590 0.22021 0.22457 0.23037 0.23332 0.23633 0.24374 0.24994 0.25223 0.25753 0.26358 0.27984 0.28178 0.29118 0.29516 0.29613 0.30046 0.30147 0.31793 0.32403 0.34369 0.34437 0.34515 0.34585 0.34604 0.34612 0.34630 0.34669 0.34677 0.34703 0.34740 0.34823 0.34872 0.34941 0.35324 0.35530 0.35611 0.35758 0.35772 0.36147 0.36211 0.37271 0.40820 0.43130 0.43289 0.44110 0.47020 0.47683 0.47975 0.49189 0.51418 0.52408 0.54567 0.57383 0.60140 0.61356 0.66176 -4.76151915e-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 3.34299 2.73149 1.82343 2.55863 2.78474 2.52080 2.51596 1.93362 2.52590 2.52080 2.96937 2.94705 2.89467 2.91839 2.91472 2.89335 2.94399 2.91409 2.06537 2.91234 2.06434 2.07055 2.06276 2.06270 2.06106 2.05339 2.85801 2.06500 2.06381 2.06601 2.06580 2.06483 2.06824 2.06760 2.06239 2.64629 2.64129 2.03859 2.63133 2.05107 2.63599 2.04960 2.63005 2.04666 2.62575 2.04674 2.03861 1.93411 2.14545 1.84914 2.28725 1.87220 2.07297 2.32064 1.82917 1.93352 1.95766 1.81134 1.81831 1.94584 2.00065 1.75948 1.94673 1.97726 1.91439 1.96046 1.90227 1.83570 2.01112 1.85881 1.97994 1.89747 1.87513 1.84687 1.94351 1.91295 1.97291 1.92704 1.86112 1.85552 1.94453 1.92094 1.94224 1.94171 1.86020 1.97737 1.86617 1.83630 1.92607 1.94356 1.91045 1.95515 1.91248 1.92592 1.91168 1.88929 1.86710 1.90314 1.95169 1.96989 1.87118 1.87600 1.88792 1.95091 1.91128 1.95163 1.87517 1.88759 1.88449 2.10034 2.11909 2.06360 1.94245 2.13086 2.20987 2.11869 2.08924 2.07526 2.11817 2.09011 2.07491 2.07328 2.10705 2.10285 2.07380 2.10506 2.10433 1.93154 2.13866 2.21299 2.08108 2.08327 2.11883 1.09838 -0.92530 -3.09442 -3.11293 0.20247 -0.02141 -2.98920 -1.00975 1.11597 -3.13678 2.19570 -1.96176 0.06868 0.01473 -3.12361 3.10058 -0.03776 0.02118 -3.11773 2.95414 -0.18477 -0.00210 3.13607 -0.01192 3.12684 -1.39469 2.85755 0.70344 0.71376 -1.31718 2.81190 2.88066 0.84973 -1.30439 1.60941 -0.58441 -2.66165 -0.48283 -2.67665 1.52930 -2.61398 1.47539 -0.60185 1.01465 -1.07720 3.08054 3.09662 1.00477 -1.12067 -1.12634 3.06499 0.93955 -0.68200 -2.83220 1.39595 1.37277 -0.77743 -2.83247 -2.79210 1.34089 -0.71415 2.98555 -1.23143 0.90203 1.05143 3.11764 -1.03209 -1.10151 0.96469 3.09815 1.13831 -3.06893 -0.98089 3.11790 -1.08934 0.99870 -1.04004 1.03590 3.12394 0.05990 -2.05894 2.16466 2.27295 0.15412 -1.90547 -1.92532 2.23903 0.17944 -3.07034 1.08745 -0.96406 1.09546 -1.02993 -3.08144 -1.00217 -3.12757 1.10411 0.39557 2.51587 -1.69574 2.52706 -1.63583 0.43575 -1.67304 0.44726 2.51883 1.30432 -1.81763 -2.85302 0.30822 -0.82307 2.33817 -3.11843 0.02627 0.00413 -3.13435 3.11788 -0.02602 -0.00447 3.13482 0.00013 -3.13787 3.13864 0.00064 0.00054 3.14066 -3.13877 0.00135 3.14151 -0.00426 -0.00367 3.13375 3.14134 0.00393 0.00122 -3.13619 0.00000 0.00002 -0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 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0.00001 -0.00008 0.00004 0.00010 -0.00014 0.00603 0.00644 0.00586 -0.00131 0.00213 -0.00069 0.00275 0.00325 0.00328 0.00307 0.00246 0.00249 0.00228 0.00011 0.00062 0.00080 0.00131 0.00105 0.00005 -0.00321 -0.00421 0.00051 -0.00003 -0.00096 0.00009 0.00123 0.00117 0.00101 0.00068 0.00063 0.00047 0.00150 0.00144 0.00128 -0.00224 -0.00234 -0.00241 -0.00144 -0.00154 -0.00161 -0.00198 -0.00207 -0.00214 -0.00029 -0.00053 0.00004 -0.00095 -0.00119 -0.00062 -0.00035 -0.00058 -0.00001 0.00040 0.00014 0.00024 0.00043 0.00017 0.00027 0.00038 0.00012 0.00022 0.00060 0.00069 0.00059 0.00076 0.00085 0.00076 0.00087 0.00097 0.00087 0.00077 0.00065 0.00059 0.00050 0.00038 0.00033 0.00055 0.00043 0.00037 0.00158 0.00172 0.00183 0.00174 0.00189 0.00199 0.00151 0.00165 0.00176 -0.00220 -0.00236 -0.00242 -0.00217 -0.00234 -0.00240 -0.00194 -0.00210 -0.00216 -0.00120 -0.00139 -0.00118 -0.00093 -0.00111 -0.00091 -0.00105 -0.00123 -0.00102 0.00332 0.00371 0.00367 0.00406 0.00362 0.00400 0.00038 0.00032 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-0.00002 -0.00001 0.00006 0.00002 0.00003 0.00010 0.00003 0.00001 0.00004 0.00001 -0.00002 0.00002 -0.00002 -0.00005 -0.00001 0.00003 0.00005 0.00003 0.00007 0.00008 0.00006 0.00007 0.00009 0.00007 -0.00001 -0.00002 -0.00003 0.00001 0.00001 -0.00001 -0.00003 -0.00003 -0.00005 0.00011 0.00010 0.00011 0.00008 0.00007 0.00007 0.00007 0.00006 0.00006 0.00001 -0.00007 -0.00002 0.00006 -0.00002 0.00003 0.00010 0.00001 0.00006 -0.00009 -0.00010 -0.00005 -0.00006 -0.00007 -0.00003 -0.00010 -0.00011 -0.00006 -0.00008 -0.00004 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 3.34299 2.73150 1.82343 2.55863 2.78469 2.52082 2.51595 1.93358 2.52591 2.52083 2.96935 2.94696 2.89470 2.91839 2.91472 2.89335 2.94403 2.91406 2.06537 2.91236 2.06435 2.07056 2.06275 2.06271 2.06106 2.05340 2.85802 2.06501 2.06382 2.06602 2.06581 2.06484 2.06824 2.06761 2.06240 2.64630 2.64128 2.03859 2.63133 2.05107 2.63601 2.04960 2.63006 2.04667 2.62574 2.04674 2.03862 1.93409 2.14548 1.84915 2.28722 1.87221 2.07311 2.32056 1.82917 1.93358 1.95759 1.81131 1.81832 1.94582 2.00069 1.75946 1.94673 1.97730 1.91435 1.96048 1.90225 1.83569 2.01113 1.85886 1.97990 1.89745 1.87515 1.84688 1.94353 1.91295 1.97292 1.92705 1.86109 1.85551 1.94452 1.92091 1.94226 1.94173 1.86022 1.97741 1.86617 1.83632 1.92604 1.94359 1.91040 1.95516 1.91249 1.92587 1.91173 1.88928 1.86707 1.90316 1.95170 1.96990 1.87117 1.87599 1.88790 1.95093 1.91128 1.95166 1.87516 1.88758 1.88447 2.10034 2.11910 2.06359 1.94245 2.13089 2.20985 2.11869 2.08923 2.07526 2.11817 2.09012 2.07489 2.07329 2.10704 2.10286 2.07381 2.10502 2.10435 1.93153 2.13867 2.21298 2.08108 2.08328 2.11881 1.09797 -0.92572 -3.09484 -3.11309 0.20199 -0.02152 -2.98963 -1.00964 1.11605 -3.13675 2.19574 -1.96175 0.06863 0.01504 -3.12362 3.10095 -0.03771 0.02107 -3.11766 2.95442 -0.18431 -0.00247 3.13602 -0.01163 3.12695 -1.39460 2.85769 0.70357 0.71381 -1.31708 2.81198 2.88077 0.84988 -1.30425 1.60934 -0.58441 -2.66172 -0.48293 -2.67669 1.52919 -2.61410 1.47533 -0.60197 1.01460 -1.07724 3.08057 3.09661 1.00477 -1.12061 -1.12632 3.06503 0.93965 -0.68197 -2.83219 1.39599 1.37277 -0.77745 -2.83245 -2.79213 1.34084 -0.71416 2.98558 -1.23139 0.90206 1.05150 3.11772 -1.03203 -1.10144 0.96478 3.09822 1.13830 -3.06895 -0.98092 3.11791 -1.08933 0.99869 -1.04007 1.03587 3.12389 0.06001 -2.05883 2.16477 2.27303 0.15419 -1.90539 -1.92526 2.23909 0.17950 -3.07032 1.08738 -0.96408 1.09552 -1.02995 -3.08141 -1.00207 -3.12755 1.10417 0.39549 2.51577 -1.69579 2.52700 -1.63590 0.43572 -1.67313 0.44715 2.51877 1.30424 -1.81767 -2.85303 0.30824 -0.82309 2.33818 -3.11842 0.02627 0.00411 -3.13438 3.11787 -0.02603 -0.00445 3.13484 0.00014 -3.13787 3.13866 0.00065 0.00052 3.14065 -3.13878 0.00135 3.14149 -0.00426 -0.00368 3.13376 3.14136 0.00394 0.00123 -3.13619 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.000561 0.000132 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.374995e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 6 38 4 11 16 21 45 16 21 7 8 11 9 13 14 10 12 23 10 24 25 26 27 28 29 15 30 31 32 33 34 35 36 37 17 18 39 19 40 20 41 22 42 22 43 44 1.769 1.4454 0.9649 1.354 1.4736 1.334 1.3314 1.0232 1.3367 1.334 1.5713 1.5595 1.5318 1.5443 1.5424 1.5311 1.5579 1.5421 1.0929 1.5411 1.0924 1.0957 1.0916 1.0915 1.0907 1.0866 1.5124 1.0928 1.0921 1.0933 1.0932 1.0927 1.0945 1.0941 1.0914 1.4004 1.3977 1.0788 1.3924 1.0854 1.3949 1.0846 1.3918 1.083 1.3895 1.0831 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 6 4 4 11 3 3 21 16 2 2 2 7 7 8 6 6 6 9 9 13 6 6 6 10 10 12 7 7 7 10 10 24 8 8 8 9 9 26 3 3 3 6 6 28 8 8 8 15 15 30 7 7 7 32 32 33 7 7 7 35 35 36 12 12 17 3 3 5 15 15 19 15 15 20 17 17 22 18 18 22 4 4 5 1 1 19 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 38 11 16 16 21 45 45 21 7 8 11 8 11 11 9 13 14 13 14 14 10 12 23 12 23 23 10 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 5 39 39 19 40 40 20 41 41 22 42 42 22 43 43 5 44 44 19 20 20 110.8162 122.9252 105.9482 131.0498 107.2693 118.7726 132.9627 104.8038 110.7828 112.1656 103.7819 104.1812 111.4887 114.6286 100.8105 111.5397 113.2885 109.6862 112.326 108.9919 105.1779 115.2289 106.502 113.4423 108.717 107.4368 105.8179 111.3551 109.6038 113.0392 110.4113 106.6346 106.3137 111.4136 110.0616 111.2822 111.252 106.5815 113.295 106.924 105.2121 110.3557 111.3576 109.4609 112.0218 109.5768 110.347 109.5314 108.2486 106.9772 109.0417 111.8235 112.8665 107.2105 107.4871 108.1701 111.7787 109.5084 111.8203 107.4394 108.1511 107.9736 120.3405 121.4149 118.2355 111.2944 122.0893 126.616 121.3918 119.7045 118.9034 121.3619 119.7546 118.8833 118.7902 120.7251 120.4844 118.8199 120.6109 120.5691 110.6689 122.5361 126.7949 119.2371 119.3626 121.3999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 38 38 38 11 11 16 16 4 4 4 16 16 16 4 4 11 11 3 3 45 45 21 21 16 16 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 7 7 7 8 8 8 6 6 6 13 13 13 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 9 9 9 13 13 13 6 6 6 12 12 12 23 23 23 6 6 6 10 10 10 23 23 23 7 7 7 24 24 24 25 25 25 8 8 30 30 31 31 12 12 18 18 12 12 17 17 15 15 40 40 15 15 41 41 17 17 42 42 18 18 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 6 6 4 4 4 4 11 11 11 11 11 11 16 16 16 16 21 21 21 21 16 16 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 7 8 11 21 45 21 45 6 28 29 6 28 29 5 39 5 39 5 44 5 44 3 39 4 44 9 13 14 9 13 14 9 13 14 10 12 23 10 12 23 10 12 23 3 28 29 3 28 29 3 28 29 10 24 25 10 24 25 10 24 25 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 9 26 27 9 26 27 9 26 27 15 30 31 15 30 31 15 30 31 8 26 27 8 26 27 8 26 27 17 18 17 18 17 18 19 40 19 40 20 41 20 41 22 42 22 42 22 43 22 43 1 20 1 20 1 19 1 62.9328 -53.0158 -177.2972 -178.3576 11.6004 -1.2266 -171.2687 -57.8544 63.9402 -179.724 125.8045 -112.4008 3.9349 0.8439 -178.9698 177.6502 -2.1635 1.2136 -178.6325 169.2595 -10.5866 -0.1201 179.6834 -0.6832 179.1548 -79.9101 163.7257 40.3041 40.8955 -75.4686 161.1097 165.0498 48.6857 -74.736 92.2122 -33.4843 -152.5013 -27.664 -153.3605 87.6224 -149.77 84.5335 -34.4835 58.1353 -61.719 176.5021 177.4235 57.5691 -64.2097 -64.5345 175.6112 53.8324 -39.076 -162.2732 79.9818 78.6537 -44.5435 -162.2886 -159.9757 76.8271 -40.918 171.0596 -70.5558 51.6825 60.2428 178.6273 -59.1343 -63.1119 55.2726 177.511 65.2204 -175.8367 -56.201 178.6428 -62.4144 57.2214 -59.5901 59.3528 178.9886 3.4318 -117.9683 124.0261 130.2304 8.8303 -109.1753 -110.313 128.2869 10.2813 -175.9174 62.3064 -55.2364 62.7655 -59.0107 -176.5535 -57.4202 -179.1963 63.2608 22.6647 144.1488 -97.1588 144.7898 -93.726 24.9664 -95.858 25.6261 144.3186 74.7319 -104.1426 -163.466 17.6595 -47.1584 133.9671 -178.6731 1.5052 0.2367 -179.5851 178.6413 -1.4907 -0.2562 179.6118 0.0077 -179.7866 179.8309 0.0365 0.0308 179.9465 -179.8383 0.0774 179.9951 -0.2443 -0.21 179.5506 179.9858 0.2255 0.07 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0565356517 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s4;/rC:4.6691,3.6639,1.4181;-2.0875,-.8434,-1.8381;-1.1385,-2.9627,-.2685;-.799,-3.2028,-1.5375;.448,-4.4664,-.2854;-2.1374,-.6722,-.4308;-3.3803,.1781,-.0235;-.9479,.1657,.0912;-2.9067,1.5955,-.3878;-1.3879,1.6261,-.1469;-2.234,-2.0863,.1326;.4259,-.1554,-.5076;-3.6592,.0999,1.4813;-4.653,-.2051,-.7706;1.4881,.7971,-.0286;-.3725,-3.7518,.4682;1.9517,.7493,1.2845;2.0289,1.7554,-.8797;2.9238,1.6266,1.7389;3.0037,2.6426,-.4453;.1661,-4.1034,-1.5248;3.4452,2.5687,.8647;-.8832,-.0094,1.1688;-3.4403,2.3496,.1924;-3.1306,1.8079,-1.437;-.8722,2.0528,-1.0101;-1.1197,2.2513,.7043;-3.1633,-2.567,-.1793;-2.2047,-2.0776,1.2188;.3828,-.1162,-1.598;.7329,-1.1681,-.2364;-4.4449,.8122,1.7387;-4.0171,-.8847,1.7887;-2.7928,.3473,2.0966;-4.9791,-1.2222,-.5402;-5.4662,.4608,-.4749;-4.5479,-.1229,-1.8521;-1.9227,-.0014,-2.2792;-.4435,-3.7794,1.5443;1.5545,.0105,1.9712;1.6911,1.813,-1.9075;3.2731,1.5714,2.7614;3.4126,3.3781,-1.1255;.6379,-4.4644,-2.4247;-1.208,-2.6566,-2.2941; 0.000000 8.750384 0.000000 8.971220 2.802864 0.000000 9.262113 2.705135 1.335404 0.000000 9.317802 4.686817 2.185937 2.172396 0.000000 8.279371 1.418554 2.504106 3.069223 4.593642 0.000000 8.889380 2.451022 3.866565 4.515073 6.024610 1.560028 0.000000 6.748924 2.457516 3.154784 3.744622 4.852569 1.545821 2.435114 0.000000 8.058005 2.953382 4.890576 5.365444 6.929006 2.395004 1.538183 2.471927 0.000000 6.579418 3.073710 4.597118 5.059519 6.364600 2.434000 2.466061 1.543644 1.538072 0.000000 9.075760 2.334586 1.459156 2.468835 3.610092 1.525296 2.542815 2.593737 3.778755 3.817819 0.000000 6.024919 2.925853 3.222623 3.442080 4.316844 2.616004 3.851316 1.532688 3.766421 2.567779 3.348661 0.000000 9.059051 3.791979 4.335394 5.310597 6.390782 2.562920 1.532507 3.047621 2.509357 3.184233 2.937668 4.550775 0.000000 10.327657 2.851148 4.495386 4.942479 6.664417 2.581074 1.524706 3.822043 2.537389 3.795146 3.194728 5.085958 2.480263 0.000000 4.519993 4.330112 4.592583 4.848351 5.371435 3.932495 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7.996914 6.570189 5.520113 4.789091 8.128132 7.885656 6.460288 9.370513 9.625925 9.327583 7.527495 5.886541 2.470467 4.954803 0.000000 2.873072 7.190016 7.898417 8.000009 8.351613 6.976820 7.620617 5.538737 6.619668 5.238429 7.996518 4.695549 8.167808 8.909158 3.415827 8.124316 3.869597 2.158117 3.406029 1.083088 8.253251 2.152789 5.804082 7.069185 6.717814 4.445317 5.201159 8.973412 8.139438 4.706561 5.404038 8.659976 9.011600 7.514768 9.662597 9.410585 8.838579 6.738966 8.339014 4.954915 2.470377 4.298065 0.000000 9.586735 4.530584 3.194119 2.116916 2.160337 5.104526 6.608909 5.463497 7.299416 6.872056 4.548730 4.688143 7.411734 7.012726 5.689469 3.168392 6.047486 6.651078 7.233748 7.752263 1.078788 7.992431 5.749253 8.370339 7.259285 7.051761 7.635626 4.815975 5.240120 4.707307 3.716817 8.455909 7.268361 7.430238 6.795727 8.106258 6.764801 5.121151 4.193017 5.627669 6.737590 7.724696 8.569219 0.000000 9.380300 2.010800 2.052788 1.023229 3.194171 2.856417 4.214170 3.689615 4.951859 4.895473 2.677686 3.457097 5.258788 4.460997 4.893411 3.101776 5.613657 5.821834 6.976445 7.148756 2.162518 7.629716 4.258693 6.008728 4.834559 5.190999 5.795300 2.818457 3.686823 3.312086 2.913330 6.211697 5.232794 5.512590 4.363592 5.549820 4.150316 2.717425 4.083663 5.309250 5.698085 7.657489 7.932730 2.618320 0.000000 C17H23ClN3O(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s4;/rC:-6.1647,-.147,.4324;2.5216,-.2982,-1.4201;2.3865,1.8186,.4084;2.5511,2.3214,-.8379;1.6914,3.911,.403;2.1325,-.6331,-.0689;2.6482,-2.0652,.3211;.5841,-.7279,.0911;1.5838,-2.9521,-.3611;.2394,-2.2267,-.1575;2.7969,.4535,.7821;-.2283,.2428,-.7896;2.6076,-2.2856,1.8471;4.0623,-2.3586,-.1873;-1.7116,.1595,-.5061;1.874,2.8102,1.1389;-2.2418,.7261,.6596;-2.5841,-.4984,-1.3775;-3.5995,.6386,.9559;-3.9476,-.5987,-1.101;2.1104,3.5776,-.8188;-4.4378,-.0286,.0676;.3644,-.4858,1.134;1.589,-3.9653,.0473;1.8109,-3.0433,-1.4291;-.4113,-2.3472,-1.0256;-.3038,-2.6328,.6977;3.8814,.408,.6765;2.5307,.3528,1.8308;-.0449,.0213,-1.8439;.0953,1.2718,-.6189;2.8195,-3.3365,2.0615;3.3655,-1.6909,2.3639;1.634,-2.0511,2.2842;4.8063,-1.7091,.2844;4.3299,-3.392,.0529;4.1387,-2.2336,-1.2688;2.1174,-.9037,-2.0534;1.6538,2.6941,2.1885;-1.5868,1.2484,1.3498;-2.2008,-.9407,-2.2907;-3.9986,1.0837,1.859;-4.613,-1.1105,-1.7853;2.1078,4.205,-1.6964;2.8087,1.6842,-1.596; 0.3814951 0.1459906 0.1179350 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 646 644 645 646 646 MxSgAt= 45 MxSgA2= 45. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 630 RedAO= T EigKep= 1.20D-06 NBF= 630 NBsUse= 628 1.00D-06 EigRej= 8.90D-07 NBFU= 628 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 644 644 644 644 644 MxSgAt= 45 MxSgA2= 45. 1 5.47942786e+00 1.37079719e+00 -5.19738567e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010804677 0.009852149 0.005075936 0.001069069 -0.002761509 -0.013992557 -0.006585905 0.005467916 0.007012750 -0.004415630 0.004017620 -0.016137908 0.010773891 -0.009947277 0.004435732 -0.000630973 -0.000977794 0.010706885 -0.003634581 0.000965071 0.000282189 0.002479158 -0.000181710 0.002374558 -0.002251427 0.005532064 -0.001337458 0.001839538 0.005004210 -0.000404141 -0.005832694 0.000536447 0.004276366 0.001710673 -0.003459256 -0.001827280 -0.001278706 -0.000354758 0.006373243 -0.004321217 -0.001321719 -0.002440481 -0.000021747 -0.001600666 -0.001081135 0.000187234 -0.001593771 0.015690116 -0.001762663 -0.003294289 0.003028178 -0.001346369 0.000467952 -0.004531367 0.000994319 -0.001236869 0.005018627 0.001359367 0.003088744 -0.004112656 0.007930352 -0.006276659 -0.012121185 -0.005816206 -0.004775220 -0.002261719 -0.000284637 -0.000249430 -0.000386325 -0.000636874 0.000270469 0.000752635 0.000142720 -0.000829562 -0.001148634 0.000563299 -0.000276907 -0.000240966 0.000554837 0.000234017 0.000919466 0.000370580 0.000603867 -0.001620403 0.000385203 0.000489431 0.000172542 -0.001489595 -0.000033106 -0.000734289 -0.000282483 -0.001015863 0.000090656 -0.001154863 0.001167913 -0.000136898 -0.000499926 -0.001392621 -0.000223361 0.001394613 0.000446364 -0.000226883 0.000149095 -0.001435816 0.000590051 -0.000874365 0.001493581 0.000816582 0.001859964 -0.000267211 -0.001260037 -0.000235919 0.000073198 -0.000827367 -0.000211289 0.000414057 -0.000016242 -0.000672936 -0.000744915 0.000473275 -0.000413072 0.000048310 -0.001017666 0.000757355 0.000383649 0.000847515 0.000771723 0.000806096 -0.000144277 -0.000035553 0.000102010 -0.000586146 -0.001408037 0.002561793 -0.000119921 0.016137908 0.003996293 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1361.51084447125 -1361.51094468354 -0.000100212290 -1361.51094550905 -0.000000825517 -1361.51094561825 -0.000000109198 -1361.51094566895 -0.000000050695 -1361.51094567499 -0.000000006045 -1361.51094567533 -0.000000000340 -1361.51094567565 -0.000000000320 -1361.51094567552 0.000000000131 -1361.51094567551 0.000000000008 -1361.51094568 10 1.356319118611e+03 -7.151173925013e+03 2.440415169728e+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) PT148685.600S 2024-12-23T23:54:53.000 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 0.338356 -0.282647 0.251017 -0.125459 -0.170248 0.489200 0.358664 0.201456 -0.757017 -0.398550 -0.617151 -0.870260 -0.632940 -0.471382 0.733088 0.023942 -0.746271 -0.266394 -0.691115 -0.574838 0.032579 0.649063 0.188600 0.177101 0.179149 0.179585 0.180685 0.257578 0.224004 0.165710 0.190749 0.167557 0.157796 0.167728 0.152876 0.162403 0.166602 0.306888 0.222093 0.158122 0.147909 0.175998 0.175208 0.217147 0.405419 1.00000 -101.56224 -19.15349 -14.47374 -14.46057 -14.36642 -10.30143 -10.29967 -10.25964 -10.25351 -10.24509 -10.19675 -10.19657 -10.19406 -10.19341 -10.19024 -10.18964 -10.18888 -10.18395 -10.16975 -10.16943 -10.16552 -10.16145 -9.47679 -7.24121 -7.23173 -7.23141 -1.17014 -1.05739 -0.97657 -0.93388 -0.90172 -0.86505 -0.85098 -0.79921 -0.79679 -0.76780 -0.75685 -0.71847 -0.71565 -0.69545 -0.69222 -0.68473 -0.64827 -0.63198 -0.62024 -0.59859 -0.58847 -0.56766 -0.55478 -0.54098 -0.52367 -0.51976 -0.51001 -0.49104 -0.48941 -0.48479 -0.47317 -0.46774 -0.45935 -0.44472 -0.44108 -0.43073 -0.42747 -0.42571 -0.41772 -0.40477 -0.39706 -0.39313 -0.38449 -0.37747 -0.37175 -0.36401 -0.36029 -0.35803 -0.35042 -0.34949 -0.34089 -0.33676 -0.33001 -0.32691 -0.32567 -0.31884 -0.29693 -0.27517 -0.25313 -0.07597 -0.03372 -0.02983 -0.02013 -0.01381 0.00173 0.00257 0.00396 0.00477 0.01719 0.02236 0.02454 0.02628 0.03136 0.03458 0.03947 0.04299 0.04546 0.04923 0.05109 0.05599 0.05757 0.05995 0.06589 0.06777 0.06947 0.07389 0.07789 0.07961 0.08718 0.09177 0.09452 0.09927 0.10202 0.10409 0.10798 0.11302 0.11451 0.11589 0.11786 0.12224 0.12444 0.12603 0.12625 0.12878 0.13450 0.13699 0.13879 0.14119 0.14369 0.14709 0.15050 0.15842 0.15899 0.15983 0.16267 0.16537 0.16918 0.17016 0.17278 0.17648 0.17750 0.18098 0.18196 0.18543 0.18979 0.19044 0.19331 0.19579 0.19918 0.20373 0.20526 0.20805 0.21049 0.21316 0.21624 0.21765 0.21933 0.22142 0.22426 0.22745 0.22990 0.23033 0.23577 0.23892 0.24127 0.24276 0.24418 0.24680 0.24852 0.25105 0.25496 0.25929 0.26056 0.26192 0.26742 0.26988 0.27471 0.27858 0.28072 0.28642 0.29073 0.29100 0.29604 0.29662 0.30112 0.30201 0.30390 0.30959 0.31480 0.31718 0.31884 0.32257 0.32732 0.33100 0.33343 0.33386 0.34370 0.35032 0.35310 0.35932 0.36217 0.37017 0.37398 0.38267 0.39247 0.39682 0.40205 0.40616 0.41075 0.41659 0.42096 0.42588 0.43090 0.43536 0.44731 0.44982 0.45680 0.46185 0.47579 0.47777 0.48855 0.49584 0.50398 0.51733 0.52234 0.52748 0.53122 0.53205 0.53647 0.54483 0.54649 0.55494 0.56252 0.56819 0.57057 0.57689 0.58589 0.58774 0.59267 0.59628 0.60534 0.61538 0.61829 0.62692 0.62958 0.63313 0.63868 0.64084 0.64657 0.65385 0.65696 0.66241 0.66387 0.67058 0.67214 0.67374 0.68220 0.68349 0.69308 0.69680 0.69989 0.70209 0.70671 0.71208 0.71588 0.71909 0.72272 0.72972 0.73432 0.74263 0.74757 0.74805 0.75060 0.75674 0.76095 0.76896 0.77702 0.78135 0.78335 0.78564 0.79508 0.79905 0.81246 0.81568 0.82621 0.83356 0.83921 0.84411 0.85060 0.85381 0.85793 0.85883 0.86429 0.87027 0.87430 0.88340 0.88967 0.90350 0.90862 0.91122 0.92101 0.93252 0.93745 0.94061 0.95113 0.96275 0.96766 0.96839 0.98367 1.00192 1.00928 1.01317 1.02145 1.02371 1.03617 1.05111 1.06978 1.07324 1.08522 1.09126 1.09566 1.10850 1.11785 1.12968 1.13300 1.14727 1.15491 1.16630 1.17364 1.17504 1.18307 1.20215 1.21366 1.21875 1.23333 1.25901 1.27428 1.28352 1.28841 1.30100 1.30305 1.31294 1.31743 1.32672 1.34301 1.35601 1.36368 1.36770 1.38785 1.40436 1.42107 1.43615 1.45341 1.45679 1.46139 1.46835 1.47839 1.49456 1.49777 1.50512 1.51852 1.51932 1.52681 1.53957 1.55276 1.55351 1.56063 1.56706 1.57122 1.58614 1.59349 1.59857 1.60279 1.60879 1.61161 1.61440 1.62415 1.63402 1.63495 1.64565 1.65902 1.66290 1.66814 1.67302 1.68459 1.69404 1.69930 1.70252 1.70557 1.71359 1.71993 1.72463 1.73269 1.74126 1.75227 1.75628 1.76181 1.77246 1.77464 1.77553 1.78716 1.79126 1.79746 1.81316 1.81813 1.82771 1.84276 1.85582 1.85777 1.87560 1.88438 1.88955 1.90022 1.90703 1.91228 1.91504 1.92348 1.92968 1.94406 1.94822 1.96066 1.96597 1.98067 1.98989 1.99727 2.01913 2.02213 2.03425 2.03979 2.05956 2.06848 2.06990 2.07434 2.08755 2.09064 2.09981 2.12132 2.12608 2.12999 2.14778 2.15942 2.17689 2.19329 2.20066 2.21761 2.22273 2.23528 2.25394 2.26910 2.27211 2.27510 2.28281 2.29051 2.29855 2.30536 2.32085 2.33391 2.34505 2.35878 2.37143 2.39327 2.40311 2.41081 2.41899 2.42800 2.43568 2.43823 2.45620 2.46125 2.47722 2.48380 2.49612 2.50833 2.52874 2.53259 2.53359 2.53969 2.55407 2.56510 2.56978 2.57590 2.58672 2.61074 2.61665 2.62018 2.62522 2.63575 2.64104 2.64267 2.65013 2.65684 2.67527 2.67616 2.68852 2.69164 2.70003 2.71252 2.72466 2.74313 2.75061 2.75868 2.76655 2.76735 2.77442 2.79142 2.80671 2.80918 2.81650 2.81815 2.82692 2.84405 2.85739 2.86104 2.86892 2.87532 2.89471 2.89831 2.90393 2.91572 2.92629 2.93754 2.94305 2.94948 2.96051 2.97785 3.00389 3.01218 3.02321 3.04419 3.06594 3.08565 3.09405 3.10161 3.11827 3.12474 3.13577 3.14714 3.16362 3.18414 3.20405 3.22756 3.24393 3.25543 3.26199 3.29200 3.31349 3.32722 3.36261 3.38866 3.41127 3.45602 3.49045 3.49981 3.50225 3.59989 3.60180 3.66311 3.66973 3.68070 3.69637 3.73894 3.77473 3.78197 3.79892 3.80663 3.81157 3.83166 3.84398 3.84779 3.87110 3.88948 3.90650 3.93539 3.96568 3.98950 4.03911 4.09131 4.12266 4.14738 4.15085 4.18343 4.24125 4.29252 4.33529 4.34359 4.39349 4.41791 4.45186 4.74176 4.82309 4.83362 5.11606 5.21338 5.42946 5.47582 5.67056 9.77118 23.56160 23.74779 23.80303 23.83728 23.88467 23.89638 23.90705 23.91886 23.93159 23.95434 23.95879 23.98019 23.99750 24.00478 24.06355 24.08949 24.16868 25.82568 26.11355 26.57710 35.44577 35.48852 35.63496 49.98281 215.76281 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 0.342915 -0.291081 0.222422 -0.115235 -0.157351 0.662844 0.271203 0.022447 -0.578880 -0.557954 -0.638774 -0.566616 -0.678341 -0.450200 0.621632 -0.045177 -0.651593 -0.403638 -0.774661 -0.523014 0.045762 0.720211 0.194664 0.178348 0.168981 0.171050 0.182652 0.257419 0.228288 0.159026 0.174034 0.169028 0.159289 0.172241 0.155369 0.163355 0.166530 0.295676 0.229273 0.161888 0.152928 0.179149 0.177438 0.221704 0.404754 1.00000 5.43781218e+00 1.49052442e+00 -5.34260147e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 13.8215 3.7885 -1.3580 14.3956 -128.9045 -121.4936 -116.0782 13.5860 1.0988 -1.6861 -6.7458 0.6652 6.0806 13.5860 1.0988 -1.6861 208.2671 6.6916 -15.6891 62.2032 36.2884 -11.4350 29.5593 28.1007 -38.6547 -30.9599 -8667.4077 -3034.9303 -758.6838 157.1277 58.6638 89.3281 -196.0255 -43.4270 34.3219 -1749.4104 -1392.5938 -529.1117 4.9306 -88.5107 75.7552 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1361.5109457 3.774E-9 1.193E-5 -11.9980608,7.8518953,4.1461654,1.599407,-3.3961466,1.3012752 C01 [X(C17H23Cl1N3O1)] -3.5639191 -4.097306 -1.6085592 0.000006713 -0.000017742 0.000015708 0.000014996 -0.000004799 -0.000020782 -0.000033106 0.000017750 -0.000007624 -0.000016784 0.000028171 -0.000004831 0.000026355 0.000011694 0.000014802 0.000002525 0.000034089 0.000010290 -0.000003137 -0.000000242 -0.000008724 -0.000000359 -0.000026484 -0.000006289 0.000011356 0.000006266 0.000000077 0.000001772 0.000020259 -0.000009461 0.000021738 -0.000005022 -0.000002622 -0.000000836 0.000007957 0.000003485 -0.000004761 0.000015611 -0.000009013 0.000001005 0.000011214 -0.000006132 0.000000069 -0.000009663 -0.000002803 -0.000033244 -0.000028647 0.000030123 0.000002513 -0.000012074 0.000015027 0.000000350 -0.000009458 0.000003878 -0.000005478 -0.000019438 0.000010692 0.000012076 -0.000012676 0.000014053 -0.000017515 -0.000022957 -0.000020841 0.000016084 -0.000001240 0.000011874 -0.000002046 0.000002711 0.000002346 0.000006799 0.000010966 -0.000007336 0.000007932 0.000007736 -0.000010201 0.000010952 -0.000003388 0.000001241 0.000006978 -0.000000507 0.000003652 -0.000008686 0.000007062 -0.000004835 -0.000012940 0.000001976 -0.000001847 0.000005923 -0.000007077 -0.000000768 -0.000006509 -0.000007476 0.000007417 -0.000002000 0.000013214 -0.000008553 -0.000005978 0.000006191 -0.000007925 0.000000481 0.000006556 -0.000003532 -0.000004614 0.000011785 -0.000012299 -0.000000074 0.000016004 -0.000011481 0.000002796 0.000011407 -0.000010641 0.000003431 0.000003795 -0.000001828 -0.000015323 -0.000004797 0.000000999 -0.000005839 -0.000008567 0.000006724 0.000012909 -0.000005392 0.000005481 -0.000002636 -0.000014380 0.000013380 0.000012626 -0.000012308 0.000007975 -0.000006152 -0.000003579 0.000004488 -0.000000360 -0.000014504 -0.000003345 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s4;/rC:4.8411,3.3342,1.606;-2.1268,-.969,-1.8348;-1.0818,-2.9089,-.1063;-.7723,-3.2411,-1.3819;.6522,-4.2702,-.0714;-2.1726,-.6696,-.4215;-3.4434,.1866,-.0738;-.9756,.2223,.0301;-2.9722,1.5926,-.5054;-1.4926,1.6874,-.0847;-2.2267,-2.0491,.2422;.3473,-.0222,-.7236;-3.7347,.1785,1.4408;-4.6997,-.2619,-.8253;1.4808,.8077,-.1635;-.2069,-3.5576,.6639;2.0764,.4607,1.0555;1.9468,1.9464,-.8266;3.1028,1.2246,1.6047;2.9735,2.7268,-.2951;.2849,-4.0489,-1.3345;3.5378,2.3549,.9189;-.7989,-.0057,1.0843;-3.5937,2.3739,-.0619;-3.0678,1.6949,-1.5921;-.9106,2.2598,-.8093;-1.3859,2.1983,.874;-3.1282,-2.5818,-.0629;-2.2032,-1.9683,1.3256;.2134,.2098,-1.783;.631,-1.075,-.6611;-4.521,.9067,1.6567;-4.0947,-.7964,1.7801;-2.8633,.4481,2.0423;-5.0118,-1.2685,-.53;-5.5254,.4182,-.5953;-4.5496,-.2559,-1.9063;-2.0476,-.1598,-2.3544;-.2298,-3.4888,1.7403;1.7376,-.4227,1.5874;1.5075,2.2343,-1.7756;3.5581,.9443,2.5466;3.3259,3.6064,-.8198;.752,-4.4459,-2.2223;-1.2374,-2.7453,-2.1466; Gaussian 16 GINC-HAMILTON07 APULGAR Optimization metconazole_cis CONF47 octanol EM64L-G16RevC.01 129 C1[X(C17H23ClN3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s4;/rC:4.8411,3.3342,1.606;-2.1268,-.969,-1.8348;-1.0818,-2.9089,-.1063;-.7723,-3.2411,-1.3819;.6522,-4.2702,-.0714;-2.1726,-.6696,-.4215;-3.4434,.1866,-.0738;-.9756,.2223,.0301;-2.9722,1.5926,-.5054;-1.4926,1.6874,-.0847;-2.2267,-2.0491,.2422;.3473,-.0222,-.7236;-3.7347,.1785,1.4408;-4.6997,-.2619,-.8253;1.4808,.8077,-.1635;-.2069,-3.5576,.6639;2.0764,.4607,1.0555;1.9468,1.9464,-.8266;3.1028,1.2246,1.6047;2.9735,2.7268,-.2951;.2849,-4.0489,-1.3345;3.5378,2.3549,.9189;-.7989,-.0057,1.0843;-3.5937,2.3739,-.0619;-3.0678,1.6949,-1.5921;-.9106,2.2598,-.8093;-1.3859,2.1983,.874;-3.1282,-2.5818,-.0629;-2.2032,-1.9683,1.3256;.2134,.2098,-1.783;.631,-1.075,-.6611;-4.521,.9067,1.6567;-4.0947,-.7964,1.7801;-2.8633,.4481,2.0423;-5.0118,-1.2685,-.53;-5.5254,.4182,-.5953;-4.5496,-.2559,-1.9063;-2.0476,-.1598,-2.3544;-.2298,-3.4888,1.7403;1.7376,-.4227,1.5874;1.5075,2.2343,-1.7756;3.5581,.9443,2.5466;3.3259,3.6064,-.8198;.752,-4.4459,-2.2223;-1.2374,-2.7453,-2.1466; Optimization metconazole_cis CONF47 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 6 38 4 11 16 21 45 16 21 7 8 11 9 13 14 10 12 23 10 24 25 26 27 28 29 15 30 31 32 33 34 35 36 37 17 18 39 19 40 20 41 22 42 22 43 44 1.769 1.4454 0.9649 1.354 1.4736 1.334 1.3314 1.0232 1.3367 1.334 1.5713 1.5595 1.5318 1.5443 1.5424 1.5311 1.5579 1.5421 1.0929 1.5411 1.0924 1.0957 1.0916 1.0915 1.0907 1.0866 1.5124 1.0928 1.0921 1.0933 1.0932 1.0927 1.0945 1.0941 1.0914 1.4004 1.3977 1.0788 1.3924 1.0854 1.3949 1.0846 1.3918 1.083 1.3895 1.0831 1.0788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 6 4 4 11 3 3 21 16 2 2 2 7 7 8 6 6 6 9 9 13 6 6 6 10 10 12 7 7 7 10 10 24 8 8 8 9 9 26 3 3 3 6 6 28 8 8 8 15 15 30 7 7 7 32 32 33 7 7 7 35 35 36 12 12 17 3 3 5 15 15 19 15 15 20 17 17 22 18 18 22 4 4 5 1 1 19 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 38 11 16 16 21 45 45 21 7 8 11 8 11 11 9 13 14 13 14 14 10 12 23 12 23 23 10 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 5 39 39 19 40 40 20 41 41 22 42 42 22 43 43 5 44 44 19 20 20 110.8162 122.9252 105.9482 131.0498 107.2693 118.7726 132.9627 104.8038 110.7828 112.1656 103.7819 104.1812 111.4887 114.6286 100.8105 111.5397 113.2885 109.6862 112.326 108.9919 105.1779 115.2289 106.502 113.4423 108.717 107.4368 105.8179 111.3551 109.6038 113.0392 110.4113 106.6346 106.3137 111.4136 110.0616 111.2822 111.252 106.5815 113.295 106.924 105.2121 110.3557 111.3576 109.4609 112.0218 109.5768 110.347 109.5314 108.2486 106.9772 109.0417 111.8235 112.8665 107.2105 107.4871 108.1701 111.7787 109.5084 111.8203 107.4394 108.1511 107.9736 120.3405 121.4149 118.2355 111.2944 122.0893 126.616 121.3918 119.7045 118.9034 121.3619 119.7546 118.8833 118.7902 120.7251 120.4844 118.8199 120.6109 120.5691 110.6689 122.5361 126.7949 119.2371 119.3626 121.3999 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 38 38 38 11 11 16 16 4 4 4 16 16 16 4 4 11 11 3 3 45 45 21 21 16 16 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 7 7 7 8 8 8 6 6 6 13 13 13 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 9 9 9 13 13 13 6 6 6 12 12 12 23 23 23 6 6 6 10 10 10 23 23 23 7 7 7 24 24 24 25 25 25 8 8 30 30 31 31 12 12 18 18 12 12 17 17 15 15 40 40 15 15 41 41 17 17 42 42 18 18 43 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 4 4 4 4 11 11 11 11 11 11 16 16 16 16 21 21 21 21 16 16 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 7 8 11 21 45 21 45 6 28 29 6 28 29 5 39 5 39 5 44 5 44 3 39 4 44 9 13 14 9 13 14 9 13 14 10 12 23 10 12 23 10 12 23 3 28 29 3 28 29 3 28 29 10 24 25 10 24 25 10 24 25 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 9 26 27 9 26 27 9 26 27 15 30 31 15 30 31 15 30 31 8 26 27 8 26 27 8 26 27 17 18 17 18 17 18 19 40 19 40 20 41 20 41 22 42 22 42 22 43 22 43 1 20 1 20 1 19 1 19 62.9328 -53.0158 -177.2972 -178.3576 11.6004 -1.2266 -171.2687 -57.8544 63.9402 -179.724 125.8045 -112.4008 3.9349 0.8439 -178.9698 177.6502 -2.1635 1.2136 -178.6325 169.2595 -10.5866 -0.1201 179.6834 -0.6832 179.1548 -79.9101 163.7257 40.3041 40.8955 -75.4686 161.1097 165.0498 48.6857 -74.736 92.2122 -33.4843 -152.5013 -27.664 -153.3605 87.6224 -149.77 84.5335 -34.4835 58.1353 -61.719 176.5021 177.4235 57.5691 -64.2097 -64.5345 175.6112 53.8324 -39.076 -162.2732 79.9818 78.6537 -44.5435 -162.2886 -159.9757 76.8271 -40.918 171.0596 -70.5558 51.6825 60.2428 178.6273 -59.1343 -63.1119 55.2726 177.511 65.2204 -175.8367 -56.201 178.6428 -62.4144 57.2214 -59.5901 59.3528 178.9886 3.4318 -117.9683 124.0261 130.2304 8.8303 -109.1753 -110.313 128.2869 10.2813 -175.9174 62.3064 -55.2364 62.7655 -59.0107 -176.5535 -57.4202 -179.1963 63.2608 22.6647 144.1488 -97.1588 144.7898 -93.726 24.9664 -95.858 25.6261 144.3186 74.7319 -104.1426 -163.466 17.6595 -47.1584 133.9671 -178.6731 1.5052 0.2367 -179.5851 178.6413 -1.4907 -0.2562 179.6118 0.0077 -179.7866 179.8309 0.0365 0.0308 179.9465 -179.8383 0.0774 179.9951 -0.2443 -0.21 179.5506 179.9858 0.2255 0.07 -179.6903 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00103 0.00259 0.00275 0.00396 0.00405 0.00469 0.00516 0.00653 0.00797 0.01264 0.01463 0.01621 0.01715 0.01747 0.02018 0.02049 0.02215 0.02358 0.02501 0.02600 0.02631 0.02848 0.02884 0.02909 0.03838 0.04026 0.04116 0.04145 0.04275 0.04321 0.04397 0.04489 0.04580 0.04653 0.04716 0.04838 0.04954 0.05068 0.05172 0.05279 0.05722 0.06065 0.06446 0.06469 0.06847 0.07158 0.07539 0.08217 0.08605 0.09152 0.09654 0.10075 0.10879 0.11222 0.11485 0.11640 0.11753 0.11865 0.12156 0.12339 0.12583 0.12666 0.13722 0.14631 0.15021 0.15156 0.15288 0.15451 0.16102 0.17373 0.18025 0.18222 0.18721 0.19204 0.19484 0.20193 0.20421 0.20937 0.21660 0.22760 0.24484 0.24805 0.24919 0.25854 0.26018 0.26259 0.26546 0.27377 0.28068 0.28365 0.29411 0.31209 0.31487 0.32471 0.32504 0.33022 0.33027 0.33200 0.33236 0.33375 0.33416 0.33558 0.33600 0.33943 0.34211 0.34323 0.34385 0.34917 0.35322 0.35427 0.35707 0.35801 0.35944 0.36071 0.37333 0.37505 0.38825 0.40765 0.41430 0.41852 0.42734 0.46187 0.46302 0.47292 0.49980 0.50251 0.52452 0.58543 0.61479 Angle between quadratic step and forces= 68.27 degrees. 1 2 0.00027780 0.00000006 0.00000004 0.00000001 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 3.34299 2.73149 1.82343 2.55863 2.78474 2.52080 2.51596 1.93362 2.52590 2.52080 2.96937 2.94705 2.89467 2.91839 2.91472 2.89335 2.94399 2.91409 2.06537 2.91234 2.06434 2.07055 2.06276 2.06270 2.06106 2.05339 2.85801 2.06500 2.06381 2.06601 2.06580 2.06483 2.06824 2.06760 2.06239 2.64629 2.64129 2.03859 2.63133 2.05107 2.63599 2.04960 2.63005 2.04666 2.62575 2.04674 2.03861 1.93411 2.14545 1.84914 2.28725 1.87220 2.07297 2.32064 1.82917 1.93352 1.95766 1.81134 1.81831 1.94584 2.00065 1.75948 1.94673 1.97726 1.91439 1.96046 1.90227 1.83570 2.01112 1.85881 1.97994 1.89747 1.87513 1.84687 1.94351 1.91295 1.97291 1.92704 1.86112 1.85552 1.94453 1.92094 1.94224 1.94171 1.86020 1.97737 1.86617 1.83630 1.92607 1.94356 1.91045 1.95515 1.91248 1.92592 1.91168 1.88929 1.86710 1.90314 1.95169 1.96989 1.87118 1.87600 1.88792 1.95091 1.91128 1.95163 1.87517 1.88759 1.88449 2.10034 2.11909 2.06360 1.94245 2.13086 2.20987 2.11869 2.08924 2.07526 2.11817 2.09011 2.07491 2.07328 2.10705 2.10285 2.07380 2.10506 2.10433 1.93154 2.13866 2.21299 2.08108 2.08327 2.11883 1.09838 -0.92530 -3.09442 -3.11293 0.20247 -0.02141 -2.98920 -1.00975 1.11597 -3.13678 2.19570 -1.96176 0.06868 0.01473 -3.12361 3.10058 -0.03776 0.02118 -3.11773 2.95414 -0.18477 -0.00210 3.13607 -0.01192 3.12684 -1.39469 2.85755 0.70344 0.71376 -1.31718 2.81190 2.88066 0.84973 -1.30439 1.60941 -0.58441 -2.66165 -0.48283 -2.67665 1.52930 -2.61398 1.47539 -0.60185 1.01465 -1.07720 3.08054 3.09662 1.00477 -1.12067 -1.12634 3.06499 0.93955 -0.68200 -2.83220 1.39595 1.37277 -0.77743 -2.83247 -2.79210 1.34089 -0.71415 2.98555 -1.23143 0.90203 1.05143 3.11764 -1.03209 -1.10151 0.96469 3.09815 1.13831 -3.06893 -0.98089 3.11790 -1.08934 0.99870 -1.04004 1.03590 3.12394 0.05990 -2.05894 2.16466 2.27295 0.15412 -1.90547 -1.92532 2.23903 0.17944 -3.07034 1.08745 -0.96406 1.09546 -1.02993 -3.08144 -1.00217 -3.12757 1.10411 0.39557 2.51587 -1.69574 2.52706 -1.63583 0.43575 -1.67304 0.44726 2.51883 1.30432 -1.81763 -2.85302 0.30822 -0.82307 2.33817 -3.11843 0.02627 0.00413 -3.13435 3.11788 -0.02602 -0.00447 3.13482 0.00013 -3.13787 3.13864 0.00064 0.00054 3.14066 -3.13877 0.00135 3.14151 -0.00426 -0.00367 3.13375 3.14134 0.00393 0.00122 -3.13619 0.00000 0.00002 -0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 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0.00012 0.00006 0.00003 0.00014 0.00002 0.00002 0.00004 -0.00002 -0.00002 0.00000 -0.00004 -0.00004 -0.00002 -0.00003 -0.00001 -0.00004 0.00002 0.00004 0.00001 0.00003 0.00005 0.00002 0.00001 0.00002 0.00000 0.00004 0.00004 0.00003 -0.00001 -0.00001 -0.00002 0.00006 0.00005 0.00006 0.00007 0.00006 0.00007 0.00003 0.00001 0.00003 0.00002 -0.00007 -0.00003 0.00002 -0.00006 -0.00003 0.00008 -0.00001 0.00002 -0.00005 -0.00007 0.00001 -0.00004 -0.00006 0.00001 -0.00006 -0.00008 -0.00001 0.00036 0.00043 0.00044 0.00051 0.00046 0.00053 0.00007 0.00006 -0.00000 -0.00001 -0.00006 -0.00007 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00002 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 3.34298 2.73154 1.82343 2.55863 2.78467 2.52086 2.51597 1.93357 2.52592 2.52085 2.96938 2.94697 2.89473 2.91841 2.91473 2.89336 2.94406 2.91408 2.06537 2.91234 2.06435 2.07056 2.06275 2.06271 2.06106 2.05340 2.85800 2.06500 2.06381 2.06602 2.06581 2.06484 2.06824 2.06761 2.06240 2.64631 2.64129 2.03858 2.63133 2.05107 2.63601 2.04960 2.63008 2.04667 2.62575 2.04675 2.03861 1.93408 2.14553 1.84913 2.28720 1.87223 2.07318 2.32053 1.82916 1.93358 1.95762 1.81130 1.81832 1.94581 2.00069 1.75946 1.94672 1.97731 1.91434 1.96047 1.90227 1.83570 2.01114 1.85886 1.97993 1.89743 1.87512 1.84688 1.94351 1.91295 1.97291 1.92706 1.86110 1.85551 1.94451 1.92089 1.94227 1.94174 1.86023 1.97745 1.86619 1.83631 1.92601 1.94357 1.91040 1.95514 1.91251 1.92585 1.91174 1.88929 1.86710 1.90315 1.95168 1.96989 1.87119 1.87601 1.88791 1.95094 1.91128 1.95164 1.87516 1.88758 1.88448 2.10032 2.11912 2.06359 1.94246 2.13086 2.20986 2.11869 2.08923 2.07526 2.11816 2.09014 2.07488 2.07329 2.10705 2.10284 2.07382 2.10502 2.10434 1.93153 2.13867 2.21299 2.08109 2.08330 2.11880 1.09808 -0.92564 -3.09477 -3.11327 0.20152 -0.02141 -2.98980 -1.00961 1.11610 -3.13670 2.19541 -1.96208 0.06831 0.01489 -3.12363 3.10113 -0.03739 0.02103 -3.11773 2.95475 -0.18401 -0.00235 3.13600 -0.01168 3.12693 -1.39466 2.85765 0.70350 0.71379 -1.31709 2.81195 2.88073 0.84985 -1.30429 1.60941 -0.58440 -2.66167 -0.48288 -2.67670 1.52922 -2.61402 1.47535 -0.60192 1.01466 -1.07722 3.08063 3.09666 1.00478 -1.12055 -1.12628 3.06502 0.93969 -0.68199 -2.83219 1.39599 1.37275 -0.77745 -2.83247 -2.79214 1.34084 -0.71417 2.98552 -1.23144 0.90199 1.05145 3.11767 -1.03208 -1.10148 0.96474 3.09817 1.13832 -3.06892 -0.98089 3.11794 -1.08930 0.99873 -1.04005 1.03590 3.12392 0.05996 -2.05889 2.16472 2.27302 0.15417 -1.90540 -1.92530 2.23904 0.17947 -3.07032 1.08739 -0.96409 1.09549 -1.03000 -3.08147 -1.00209 -3.12757 1.10413 0.39553 2.51580 -1.69574 2.52702 -1.63589 0.43575 -1.67310 0.44718 2.51883 1.30468 -1.81720 -2.85258 0.30873 -0.82261 2.33870 -3.11837 0.02633 0.00413 -3.13436 3.11782 -0.02609 -0.00446 3.13482 0.00013 -3.13787 3.13864 0.00064 0.00052 3.14065 -3.13877 0.00135 3.14150 -0.00427 -0.00367 3.13375 3.14136 0.00395 0.00124 -3.13618 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.001328 0.000278 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.113027e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 6 38 4 11 16 21 45 16 21 7 8 11 9 13 14 10 12 23 10 24 25 26 27 28 29 15 30 31 32 33 34 35 36 37 17 18 39 19 40 20 41 22 42 22 43 44 1.769 1.4454 0.9649 1.354 1.4736 1.334 1.3314 1.0232 1.3367 1.334 1.5713 1.5595 1.5318 1.5443 1.5424 1.5311 1.5579 1.5421 1.0929 1.5411 1.0924 1.0957 1.0916 1.0915 1.0907 1.0866 1.5124 1.0928 1.0921 1.0933 1.0932 1.0927 1.0945 1.0941 1.0914 1.4004 1.3977 1.0788 1.3924 1.0854 1.3949 1.0846 1.3918 1.083 1.3895 1.0831 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 6 4 4 11 3 3 21 16 2 2 2 7 7 8 6 6 6 9 9 13 6 6 6 10 10 12 7 7 7 10 10 24 8 8 8 9 9 26 3 3 3 6 6 28 8 8 8 15 15 30 7 7 7 32 32 33 7 7 7 35 35 36 12 12 17 3 3 5 15 15 19 15 15 20 17 17 22 18 18 22 4 4 5 1 1 19 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 38 11 16 16 21 45 45 21 7 8 11 8 11 11 9 13 14 13 14 14 10 12 23 12 23 23 10 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 5 39 39 19 40 40 20 41 41 22 42 42 22 43 43 5 44 44 19 20 20 110.8162 122.9252 105.9482 131.0498 107.2693 118.7726 132.9627 104.8038 110.7828 112.1656 103.7819 104.1812 111.4887 114.6286 100.8105 111.5397 113.2885 109.6862 112.326 108.9919 105.1779 115.2289 106.502 113.4423 108.717 107.4368 105.8179 111.3551 109.6038 113.0392 110.4113 106.6346 106.3137 111.4136 110.0616 111.2822 111.252 106.5815 113.295 106.924 105.2121 110.3557 111.3576 109.4609 112.0218 109.5768 110.347 109.5314 108.2486 106.9772 109.0417 111.8235 112.8665 107.2105 107.4871 108.1701 111.7787 109.5084 111.8203 107.4394 108.1511 107.9736 120.3405 121.4149 118.2355 111.2944 122.0893 126.616 121.3918 119.7045 118.9034 121.3619 119.7546 118.8833 118.7902 120.7251 120.4844 118.8199 120.6109 120.5691 110.6689 122.5361 126.7949 119.2371 119.3626 121.3999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 38 38 38 11 11 16 16 4 4 4 16 16 16 4 4 11 11 3 3 45 45 21 21 16 16 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 7 7 7 8 8 8 6 6 6 13 13 13 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 9 9 9 13 13 13 6 6 6 12 12 12 23 23 23 6 6 6 10 10 10 23 23 23 7 7 7 24 24 24 25 25 25 8 8 30 30 31 31 12 12 18 18 12 12 17 17 15 15 40 40 15 15 41 41 17 17 42 42 18 18 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 6 6 4 4 4 4 11 11 11 11 11 11 16 16 16 16 21 21 21 21 16 16 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 7 8 11 21 45 21 45 6 28 29 6 28 29 5 39 5 39 5 44 5 44 3 39 4 44 9 13 14 9 13 14 9 13 14 10 12 23 10 12 23 10 12 23 3 28 29 3 28 29 3 28 29 10 24 25 10 24 25 10 24 25 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 9 26 27 9 26 27 9 26 27 15 30 31 15 30 31 15 30 31 8 26 27 8 26 27 8 26 27 17 18 17 18 17 18 19 40 19 40 20 41 20 41 22 42 22 42 22 43 22 43 1 20 1 20 1 19 1 62.9328 -53.0158 -177.2972 -178.3576 11.6004 -1.2266 -171.2687 -57.8544 63.9402 -179.724 125.8045 -112.4008 3.9349 0.8439 -178.9698 177.6502 -2.1635 1.2136 -178.6325 169.2595 -10.5866 -0.1201 179.6834 -0.6832 179.1548 -79.9101 163.7257 40.3041 40.8955 -75.4686 161.1097 165.0498 48.6857 -74.736 92.2122 -33.4843 -152.5013 -27.664 -153.3605 87.6224 -149.77 84.5335 -34.4835 58.1353 -61.719 176.5021 177.4235 57.5691 -64.2097 -64.5345 175.6112 53.8324 -39.076 -162.2732 79.9818 78.6537 -44.5435 -162.2886 -159.9757 76.8271 -40.918 171.0596 -70.5558 51.6825 60.2428 178.6273 -59.1343 -63.1119 55.2726 177.511 65.2204 -175.8367 -56.201 178.6428 -62.4144 57.2214 -59.5901 59.3528 178.9886 3.4318 -117.9683 124.0261 130.2304 8.8303 -109.1753 -110.313 128.2869 10.2813 -175.9174 62.3064 -55.2364 62.7655 -59.0107 -176.5535 -57.4202 -179.1963 63.2608 22.6647 144.1488 -97.1588 144.7898 -93.726 24.9664 -95.858 25.6261 144.3186 74.7319 -104.1426 -163.466 17.6595 -47.1584 133.9671 -178.6731 1.5052 0.2367 -179.5851 178.6413 -1.4907 -0.2562 179.6118 0.0077 -179.7866 179.8309 0.0365 0.0308 179.9465 -179.8383 0.0774 179.9951 -0.2443 -0.21 179.5506 179.9858 0.2255 0.07 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 652 A 630 A 630 993 652 85 85 1992.9913587744 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 -0.0567142881 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 8.882992 0.000000 8.774228 2.800487 0.000000 9.147258 2.683669 1.353971 0.000000 8.842298 4.661563 2.204793 2.192205 0.000000 8.326577 1.445441 2.510638 3.081499 4.589766 0.000000 9.019993 2.483980 3.893653 4.538196 6.052883 1.571322 0.000000 6.782411 2.494457 3.135903 3.745700 4.779378 1.559512 2.470187 0.000000 8.278773 3.007373 4.898627 5.382658 6.906345 2.400906 1.544344 2.480119 0.000000 6.759134 3.243733 4.614630 5.147039 6.331934 2.476148 2.461229 1.557894 1.541146 0.000000 8.988507 2.343207 1.473621 2.484712 3.649627 1.531793 2.564928 2.601827 3.791712 3.821947 0.000000 6.073396 2.872702 3.279605 3.471064 4.308528 2.619190 3.851634 1.542072 3.697928 2.591617 3.415649 0.000000 9.139457 3.825172 4.354717 5.332647 6.428282 2.574431 1.542402 3.099132 2.523657 3.103343 2.944993 4.624700 0.000000 10.481816 2.852880 4.540134 4.960811 6.728874 2.591460 1.531097 3.851585 2.554549 3.825354 3.232547 5.053697 2.502065 0.000000 4.561284 4.354875 4.514727 4.791059 5.145862 3.949208 4.964005 2.532647 4.534595 3.101863 4.698065 1.512395 5.492859 6.307182 0.000000 8.594495 4.077997 1.333951 2.145972 1.336651 3.658134 5.003809 3.908938 5.961431 5.451876 2.555942 3.838071 5.196835 5.767517 4.752722 0.000000 4.025356 5.297600 4.762071 5.268719 5.067453 4.638161 5.640755 3.228472 5.404264 3.942430 5.047495 2.527447 5.830707 7.069268 1.400356 4.638196 0.000000 4.027426 5.109841 5.767548 5.883247 6.394704 4.896648 5.719936 3.499618 4.942205 3.528116 5.875808 2.538618 6.367642 7.003754 1.397710 6.095389 2.401367 0.000000 2.733416 6.632606 6.125695 6.624187 6.245628 5.960158 6.837227 4.485306 6.441600 4.917981 6.401413 3.816876 6.919075 8.306263 2.435417 5.891418 1.392440 2.787244 0.000000 2.733255 6.484103 6.945668 7.129486 7.375443 6.167212 6.904950 4.687709 6.056627 4.590381 7.081063 3.825987 7.382987 8.251787 2.434902 7.108363 2.786513 1.394908 2.425438 0.000000 9.160504 3.943642 2.162434 1.331388 1.333951 4.276977 5.781851 4.657718 6.566855 6.134099 3.576832 4.073236 6.459968 6.280707 5.136933 2.115945 5.409049 6.242070 6.662581 7.363418 0.000000 1.769035 7.121744 7.078039 7.428784 7.293782 6.599448 7.377227 5.070414 6.707455 5.172817 7.285817 4.304404 7.609118 8.817366 2.792250 7.003221 2.396357 2.396891 1.391762 1.389485 7.527829 0.000000 6.575464 3.348483 3.150505 4.068245 4.650494 2.143574 2.893307 1.092946 3.131289 2.171251 2.631182 2.140698 2.963082 4.350627 2.723215 3.625283 2.913054 3.873208 4.124140 4.858137 4.834552 4.940370 0.000000 8.651507 4.058391 5.849775 6.421175 7.884949 3.378209 2.192488 3.390039 1.092401 2.210481 4.639476 4.659496 2.664230 2.958664 5.311683 6.868761 6.087599 5.609351 6.995846 6.580826 7.610287 7.198625 3.845418 0.000000 8.687042 2.835640 5.229369 5.447705 7.192571 2.786171 2.172782 3.029390 1.095686 2.180250 4.253196 3.919906 3.455822 2.660824 4.849518 6.392366 5.915695 5.078929 6.965430 6.264558 6.655692 7.097499 3.899075 1.754751 0.000000 6.329999 3.599495 5.219054 5.532390 6.754821 3.213198 3.354681 2.204605 2.188115 1.091566 4.626526 2.607168 4.167793 4.551540 2.871309 6.042111 3.954251 2.874592 4.796485 3.945733 6.442442 4.773219 2.954772 2.787579 2.363371 0.000000 6.371840 4.233048 5.209282 5.920550 6.847548 3.243798 3.029597 2.187493 2.187713 1.091535 4.375718 3.238348 3.149311 4.463369 3.350811 5.879114 3.878067 3.749984 4.650839 4.544283 6.833513 4.926333 2.290517 2.404428 3.027197 1.750148 0.000000 10.064460 2.596818 2.072882 2.779294 4.140336 2.167536 2.786371 3.536266 4.200722 4.571830 1.090664 4.366589 3.201299 2.903925 5.722059 3.164556 6.131505 6.844259 7.489726 8.091181 3.926703 8.352897 3.657566 4.977578 4.542257 5.377376 5.173312 0.000000 8.821348 3.315455 2.047581 3.316289 3.924756 2.177031 2.853066 2.825536 4.077227 3.982145 1.086610 3.806720 2.639594 3.710846 4.847184 2.636051 4.928243 6.097484 6.198925 7.174227 4.194761 7.198216 2.425227 4.765864 4.762236 4.909683 4.269939 1.777625 0.000000 6.531580 2.620889 3.770261 3.611326 4.815857 2.884479 4.036598 2.168258 3.700395 2.824591 3.893409 1.092751 5.097240 5.027766 2.141612 4.511885 3.404467 2.633423 4.566715 4.020863 4.282862 4.790941 3.048394 4.705294 3.606709 2.532595 3.683939 4.681710 4.499696 0.000000 6.504277 2.999003 2.569844 2.679706 3.249193 2.842799 4.305452 2.177584 4.485927 3.531703 3.151374 1.092121 5.004846 5.394800 2.124737 2.936091 2.719240 3.299678 4.066013 4.480616 3.068752 4.765572 2.496879 5.486533 4.713795 3.676871 4.139894 4.093843 3.574511 1.756066 0.000000 9.671796 4.630526 5.431011 6.363239 7.519957 3.509864 2.162084 3.960338 2.746614 3.579509 4.000247 5.498143 1.093287 2.749197 6.272568 6.287087 6.639762 7.005793 7.630676 7.955570 7.523542 8.221077 3.874824 2.442605 3.645241 4.576807 3.479959 4.131253 3.707811 5.893433 5.986881 0.000000 9.845774 4.119515 4.135131 5.197452 6.166773 2.925358 2.197193 3.718716 3.491530 4.051802 2.724712 5.157452 1.093174 2.727639 6.118577 4.897469 6.339364 7.128675 7.477950 8.165767 6.281858 8.302231 3.459955 3.700673 4.316563 5.117002 4.138467 2.742062 2.271091 5.680524 5.326271 1.759989 0.000000 8.238703 4.193171 4.365761 5.450489 6.252135 2.792231 2.209683 2.768229 2.795036 2.817474 3.143548 4.263697 1.092662 3.478444 4.885262 5.000196 5.037284 5.797632 6.032328 6.687631 6.444988 6.772836 2.320610 2.944445 3.847693 3.902097 2.571125 3.699026 2.605488 4.914842 4.673117 1.762702 1.770284 0.000000 11.082701 3.180533 4.279725 4.752952 6.426692 2.903771 2.187597 4.339015 3.513763 4.617375 2.993770 5.505549 2.758386 1.094465 6.826375 5.454615 7.466367 7.671142 8.753315 8.932194 6.036071 9.398111 4.684969 3.936686 3.699844 5.417295 5.209365 2.343312 3.438204 5.573057 5.647641 3.123160 2.529966 3.765586 0.000000 10.991412 3.874389 5.572605 6.049820 7.772888 3.529130 2.158757 4.596686 2.811741 4.258449 4.203581 5.890544 2.722069 1.094128 7.030261 6.758558 7.779037 7.630357 8.940704 8.811992 7.366194 9.390656 5.033865 2.800169 2.943312 4.973276 4.739540 3.876817 4.519038 5.864101 6.335150 2.513781 3.027333 3.747602 1.764294 0.000000 10.649355 2.526564 4.722689 4.842927 6.822016 2.833029 2.185761 4.092846 2.804951 4.054583 3.636937 5.043099 3.472135 1.091370 6.366653 6.030386 7.293077 6.943994 8.548599 8.251668 6.171399 8.955658 4.803482 3.351378 2.469829 4.557925 4.874667 3.290596 4.345394 4.787322 5.390673 3.748017 3.753498 4.350918 1.770072 1.767809 0.000000 8.680226 0.964916 3.680218 3.473716 5.421857 2.002912 2.696114 2.642136 2.710094 2.978543 3.216184 2.900716 4.167013 3.062963 4.264509 4.903377 5.386989 4.767153 6.642161 6.146989 4.648239 6.945164 3.661609 3.750398 2.249801 3.087841 4.052276 3.504918 4.103241 2.361269 3.298438 4.831559 4.657230 4.512796 3.652945 3.939884 2.543556 0.000000 8.502036 4.767527 2.114740 3.178618 2.161130 4.049131 5.208405 4.153715 6.195593 5.631923 2.881805 4.291950 5.081714 6.080759 5.001042 1.078774 4.624476 6.392824 5.774196 7.282769 3.167498 7.001315 3.589749 6.995439 6.784539 6.325383 5.867758 3.532034 2.525588 5.127349 3.511954 6.143565 4.710516 4.746226 5.740429 6.983068 6.512294 5.581504 0.000000 4.872977 5.190723 4.122905 4.802073 4.328106 4.402961 5.474831 3.194206 5.533905 4.205122 4.491187 2.726522 5.507248 6.876482 2.155313 3.802777 1.085381 3.388801 2.139601 3.871844 4.878224 3.376788 2.619397 6.242161 6.138844 4.466867 4.139440 5.573294 4.241166 3.752677 2.589560 6.398703 5.847476 4.704668 7.124186 7.630361 7.194621 5.471267 3.646229 0.000000 4.874163 4.844838 5.995181 5.944120 6.778174 4.879430 5.621332 3.670729 4.700272 3.486953 6.030175 2.746716 6.484730 6.757392 2.152825 6.514245 3.388829 1.084603 3.871791 2.140956 6.416185 3.375957 4.303008 5.383089 4.610579 2.604084 3.923346 6.900521 6.406817 2.402702 3.600244 7.062964 7.294643 6.072017 7.504793 7.358767 6.550251 4.324966 6.937787 4.292082 0.000000 2.870868 7.428059 6.588900 7.190560 6.518388 6.652460 7.514107 5.235373 7.237434 5.743346 6.909098 4.683767 7.415884 9.000908 3.417360 6.163363 2.157058 3.870277 1.083048 3.405057 7.121058 2.153917 4.693097 7.745750 7.848241 5.741216 5.367784 7.996914 6.570189 5.520113 4.789091 8.128132 7.885656 6.460288 9.370513 9.625925 9.327583 7.527495 5.886541 2.470467 4.954803 0.000000 2.873072 7.190016 7.898417 8.000009 8.351613 6.976820 7.620617 5.538737 6.619668 5.238429 7.996518 4.695549 8.167808 8.909158 3.415827 8.124316 3.869597 2.158117 3.406029 1.083088 8.253251 2.152789 5.804082 7.069185 6.717814 4.445317 5.201159 8.973412 8.139438 4.706561 5.404038 8.659976 9.011600 7.514768 9.662597 9.410585 8.838579 6.738966 8.339014 4.954915 2.470377 4.298065 0.000000 9.586735 4.530584 3.194119 2.116916 2.160337 5.104526 6.608909 5.463497 7.299416 6.872056 4.548730 4.688143 7.411734 7.012726 5.689469 3.168392 6.047486 6.651078 7.233748 7.752263 1.078788 7.992431 5.749253 8.370339 7.259285 7.051761 7.635626 4.815975 5.240120 4.707307 3.716817 8.455909 7.268361 7.430238 6.795727 8.106258 6.764801 5.121151 4.193017 5.627669 6.737590 7.724696 8.569219 0.000000 9.380300 2.010800 2.052788 1.023229 3.194171 2.856417 4.214170 3.689615 4.951859 4.895473 2.677686 3.457097 5.258788 4.460997 4.893411 3.101776 5.613657 5.821834 6.976445 7.148756 2.162518 7.629716 4.258693 6.008728 4.834559 5.190999 5.795300 2.818457 3.686823 3.312086 2.913330 6.211697 5.232794 5.512590 4.363592 5.549820 4.150316 2.717425 4.083663 5.309250 5.698085 7.657489 7.932730 2.618320 0.000000 C17H23ClN3O(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s4;/rC:-6.1647,-.147,.4324;2.5216,-.2982,-1.4201;2.3865,1.8186,.4084;2.5511,2.3214,-.8379;1.6914,3.911,.403;2.1325,-.6331,-.0689;2.6482,-2.0652,.3211;.5841,-.7279,.0911;1.5838,-2.9521,-.3611;.2394,-2.2267,-.1575;2.7969,.4535,.7821;-.2283,.2428,-.7896;2.6076,-2.2856,1.8471;4.0623,-2.3586,-.1873;-1.7116,.1595,-.5061;1.874,2.8102,1.1389;-2.2418,.7261,.6596;-2.5841,-.4984,-1.3775;-3.5995,.6386,.9559;-3.9476,-.5987,-1.101;2.1104,3.5776,-.8188;-4.4378,-.0286,.0676;.3644,-.4858,1.134;1.589,-3.9653,.0473;1.8109,-3.0433,-1.4291;-.4113,-2.3472,-1.0256;-.3038,-2.6328,.6977;3.8814,.408,.6765;2.5307,.3528,1.8308;-.0449,.0213,-1.8439;.0953,1.2718,-.6189;2.8195,-3.3365,2.0615;3.3655,-1.6909,2.3639;1.634,-2.0511,2.2842;4.8063,-1.7091,.2844;4.3299,-3.392,.0529;4.1387,-2.2336,-1.2688;2.1174,-.9037,-2.0534;1.6538,2.6941,2.1885;-1.5868,1.2484,1.3498;-2.2008,-.9407,-2.2907;-3.9986,1.0837,1.859;-4.613,-1.1105,-1.7853;2.1078,4.205,-1.6964;2.8087,1.6842,-1.596; 0.3814951 0.1459906 0.1179350 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= 1.20D-06 NBF= 630 NBsUse= 628 1.00D-06 EigRej= 8.90D-07 NBFU= 628 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 644 644 644 644 644 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1361.51094567560 -1361.51094567547 0.000000000131 -1361.51094568 2 1.356319118843e+03 -7.151173926449e+03 2.440415170932e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414714807 LenY= 1414289051 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13922 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 4.62D-14 1.00D-09 XBig12= 2.20D+02 7.16D+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= 2.86D+01 1.12D+00. 135 vectors produced by pass 2 Test12= 4.62D-14 1.00D-09 XBig12= 1.97D-01 4.10D-02. 135 vectors produced by pass 3 Test12= 4.62D-14 1.00D-09 XBig12= 7.11D-04 3.14D-03. 135 vectors produced by pass 4 Test12= 4.62D-14 1.00D-09 XBig12= 2.17D-06 1.95D-04. 115 vectors produced by pass 5 Test12= 4.62D-14 1.00D-09 XBig12= 4.56D-09 8.76D-06. 32 vectors produced by pass 6 Test12= 4.62D-14 1.00D-09 XBig12= 6.62D-12 2.61D-07. 3 vectors produced by pass 7 Test12= 4.62D-14 1.00D-09 XBig12= 6.63D-15 6.68D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 825 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 302.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 336.694 -4.794 287.247 -12.419 17.588 282.718 353.132 -1.949 310.120 -18.311 25.783 332.756 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT110072.300S 2024-12-24T03:48:34.000 -101.56224 -19.15349 -14.47374 -14.46057 -14.36642 -10.30143 -10.29967 -10.25964 -10.25351 -10.24509 -10.19675 -10.19657 -10.19406 -10.19341 -10.19024 -10.18964 -10.18888 -10.18395 -10.16975 -10.16943 -10.16552 -10.16145 -9.47679 -7.24121 -7.23173 -7.23141 -1.17014 -1.05739 -0.97657 -0.93388 -0.90172 -0.86505 -0.85098 -0.79921 -0.79679 -0.76780 -0.75685 -0.71847 -0.71565 -0.69545 -0.69222 -0.68473 -0.64827 -0.63198 -0.62024 -0.59859 -0.58847 -0.56766 -0.55478 -0.54098 -0.52367 -0.51976 -0.51001 -0.49104 -0.48941 -0.48479 -0.47317 -0.46774 -0.45935 -0.44472 -0.44108 -0.43073 -0.42747 -0.42571 -0.41772 -0.40477 -0.39706 -0.39313 -0.38449 -0.37747 -0.37175 -0.36401 -0.36029 -0.35803 -0.35042 -0.34949 -0.34089 -0.33676 -0.33001 -0.32691 -0.32567 -0.31884 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2.27510 2.28281 2.29051 2.29855 2.30536 2.32085 2.33391 2.34505 2.35878 2.37143 2.39327 2.40311 2.41081 2.41899 2.42800 2.43568 2.43823 2.45620 2.46125 2.47722 2.48380 2.49612 2.50833 2.52874 2.53259 2.53359 2.53969 2.55407 2.56510 2.56978 2.57590 2.58672 2.61074 2.61665 2.62018 2.62522 2.63575 2.64104 2.64267 2.65013 2.65684 2.67527 2.67616 2.68852 2.69164 2.70003 2.71252 2.72466 2.74313 2.75061 2.75868 2.76655 2.76735 2.77442 2.79142 2.80671 2.80918 2.81650 2.81815 2.82692 2.84405 2.85739 2.86104 2.86892 2.87532 2.89471 2.89831 2.90393 2.91572 2.92629 2.93754 2.94305 2.94948 2.96051 2.97785 3.00389 3.01218 3.02321 3.04419 3.06594 3.08565 3.09405 3.10161 3.11827 3.12474 3.13577 3.14714 3.16362 3.18414 3.20405 3.22756 3.24393 3.25543 3.26199 3.29200 3.31349 3.32722 3.36261 3.38866 3.41127 3.45602 3.49045 3.49981 3.50225 3.59989 3.60180 3.66311 3.66973 3.68070 3.69637 3.73894 3.77473 3.78197 3.79892 3.80663 3.81157 3.83166 3.84398 3.84779 3.87110 3.88948 3.90650 3.93539 3.96568 3.98950 4.03911 4.09131 4.12266 4.14738 4.15085 4.18343 4.24125 4.29252 4.33529 4.34359 4.39349 4.41791 4.45186 4.74176 4.82309 4.83362 5.11606 5.21338 5.42946 5.47582 5.67056 9.77118 23.56160 23.74779 23.80303 23.83728 23.88467 23.89638 23.90705 23.91886 23.93159 23.95434 23.95879 23.98019 23.99750 24.00478 24.06355 24.08949 24.16868 25.82568 26.11355 26.57710 35.44577 35.48852 35.63496 49.98281 215.76281 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 0.342915 -0.291081 0.222422 -0.115235 -0.157351 0.662844 0.271203 0.022447 -0.578880 -0.557954 -0.638774 -0.566616 -0.678341 -0.450200 0.621632 -0.045177 -0.651593 -0.403638 -0.774661 -0.523014 0.045762 0.720211 0.194664 0.178348 0.168981 0.171050 0.182652 0.257419 0.228288 0.159026 0.174034 0.169028 0.159289 0.172241 0.155369 0.163355 0.166530 0.295676 0.229273 0.161888 0.152928 0.179149 0.177438 0.221704 0.404754 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 0.342915 0.004594 0.222422 0.289520 -0.157351 0.662844 0.271203 0.217110 -0.231551 -0.204252 -0.153068 -0.233556 -0.177783 0.035053 0.621632 0.184096 -0.489705 -0.250710 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1361.5109457 1.567E-9 1.193E-5 0.3830638 0.403268 -1361.1076777 -1361.1067335 -1361.1771035 -11.9980613,7.8518953,4.146166,1.5994057,-3.3961468,1.301275 C01 [X(C17H23Cl1N3O1)] -3.5639192 -4.097306 -1.6085591 -0.6911683 -0.4264281 -0.2978119 -0.4457942 -0.4424293 -0.199633 -0.3124797 -0.1995239 -0.2887921 -0.8441393 0.056567 0.0249928 0.1081658 -0.7294618 -0.0555651 -0.0133226 -0.2064981 -1.2567407 -0.4498978 0.3525908 0.1178693 0.4120263 -0.5484214 -0.0381932 0.1536769 -0.0588456 0.1133342 -0.3939145 0.1774587 -0.3934732 0.122607 -0.2196193 0.1830491 -0.4826255 0.4518422 -0.474269 -0.5617394 0.2208587 0.0948722 0.1521549 -0.5477387 -0.095018 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Gaussian 16 24-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C17H23ClN3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s4;/rC:4.8411,3.3342,1.606;-2.1268,-.969,-1.8348;-1.0818,-2.9089,-.1063;-.7723,-3.2411,-1.3819;.6522,-4.2702,-.0714;-2.1726,-.6696,-.4215;-3.4434,.1866,-.0738;-.9756,.2223,.0301;-2.9722,1.5926,-.5054;-1.4926,1.6874,-.0847;-2.2267,-2.0491,.2422;.3473,-.0222,-.7236;-3.7347,.1785,1.4408;-4.6997,-.2619,-.8253;1.4808,.8077,-.1635;-.2069,-3.5576,.6639;2.0764,.4607,1.0555;1.9468,1.9464,-.8266;3.1028,1.2246,1.6047;2.9735,2.7268,-.2951;.2849,-4.0489,-1.3345;3.5378,2.3549,.9189;-.7989,-.0057,1.0843;-3.5937,2.3739,-.0619;-3.0678,1.6949,-1.5921;-.9106,2.2598,-.8093;-1.3859,2.1983,.874;-3.1282,-2.5818,-.0629;-2.2032,-1.9683,1.3256;.2134,.2098,-1.783;.631,-1.075,-.6611;-4.521,.9067,1.6567;-4.0947,-.7964,1.7801;-2.8633,.4481,2.0423;-5.0118,-1.2685,-.53;-5.5254,.4182,-.5953;-4.5496,-.2559,-1.9063;-2.0476,-.1598,-2.3544;-.2298,-3.4888,1.7403;1.7376,-.4227,1.5874;1.5075,2.2343,-1.7756;3.5581,.9443,2.5466;3.3259,3.6064,-.8198;.752,-4.4459,-2.2223;-1.2374,-2.7453,-2.1466; 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 CONF47 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 1992.9913587744 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 -0.0567142881 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.882992 0.000000 8.774228 2.800487 0.000000 9.147258 2.683669 1.353971 0.000000 8.842298 4.661563 2.204793 2.192205 0.000000 8.326577 1.445441 2.510638 3.081499 4.589766 0.000000 9.019993 2.483980 3.893653 4.538196 6.052883 1.571322 0.000000 6.782411 2.494457 3.135903 3.745700 4.779378 1.559512 2.470187 0.000000 8.278773 3.007373 4.898627 5.382658 6.906345 2.400906 1.544344 2.480119 0.000000 6.759134 3.243733 4.614630 5.147039 6.331934 2.476148 2.461229 1.557894 1.541146 0.000000 8.988507 2.343207 1.473621 2.484712 3.649627 1.531793 2.564928 2.601827 3.791712 3.821947 0.000000 6.073396 2.872702 3.279605 3.471064 4.308528 2.619190 3.851634 1.542072 3.697928 2.591617 3.415649 0.000000 9.139457 3.825172 4.354717 5.332647 6.428282 2.574431 1.542402 3.099132 2.523657 3.103343 2.944993 4.624700 0.000000 10.481816 2.852880 4.540134 4.960811 6.728874 2.591460 1.531097 3.851585 2.554549 3.825354 3.232547 5.053697 2.502065 0.000000 4.561284 4.354875 4.514727 4.791059 5.145862 3.949208 4.964005 2.532647 4.534595 3.101863 4.698065 1.512395 5.492859 6.307182 0.000000 8.594495 4.077997 1.333951 2.145972 1.336651 3.658134 5.003809 3.908938 5.961431 5.451876 2.555942 3.838071 5.196835 5.767517 4.752722 0.000000 4.025356 5.297600 4.762071 5.268719 5.067453 4.638161 5.640755 3.228472 5.404264 3.942430 5.047495 2.527447 5.830707 7.069268 1.400356 4.638196 0.000000 4.027426 5.109841 5.767548 5.883247 6.394704 4.896648 5.719936 3.499618 4.942205 3.528116 5.875808 2.538618 6.367642 7.003754 1.397710 6.095389 2.401367 0.000000 2.733416 6.632606 6.125695 6.624187 6.245628 5.960158 6.837227 4.485306 6.441600 4.917981 6.401413 3.816876 6.919075 8.306263 2.435417 5.891418 1.392440 2.787244 0.000000 2.733255 6.484103 6.945668 7.129486 7.375443 6.167212 6.904950 4.687709 6.056627 4.590381 7.081063 3.825987 7.382987 8.251787 2.434902 7.108363 2.786513 1.394908 2.425438 0.000000 9.160504 3.943642 2.162434 1.331388 1.333951 4.276977 5.781851 4.657718 6.566855 6.134099 3.576832 4.073236 6.459968 6.280707 5.136933 2.115945 5.409049 6.242070 6.662581 7.363418 0.000000 1.769035 7.121744 7.078039 7.428784 7.293782 6.599448 7.377227 5.070414 6.707455 5.172817 7.285817 4.304404 7.609118 8.817366 2.792250 7.003221 2.396357 2.396891 1.391762 1.389485 7.527829 0.000000 6.575464 3.348483 3.150505 4.068245 4.650494 2.143574 2.893307 1.092946 3.131289 2.171251 2.631182 2.140698 2.963082 4.350627 2.723215 3.625283 2.913054 3.873208 4.124140 4.858137 4.834552 4.940370 0.000000 8.651507 4.058391 5.849775 6.421175 7.884949 3.378209 2.192488 3.390039 1.092401 2.210481 4.639476 4.659496 2.664230 2.958664 5.311683 6.868761 6.087599 5.609351 6.995846 6.580826 7.610287 7.198625 3.845418 0.000000 8.687042 2.835640 5.229369 5.447705 7.192571 2.786171 2.172782 3.029390 1.095686 2.180250 4.253196 3.919906 3.455822 2.660824 4.849518 6.392366 5.915695 5.078929 6.965430 6.264558 6.655692 7.097499 3.899075 1.754751 0.000000 6.329999 3.599495 5.219054 5.532390 6.754821 3.213198 3.354681 2.204605 2.188115 1.091566 4.626526 2.607168 4.167793 4.551540 2.871309 6.042111 3.954251 2.874592 4.796485 3.945733 6.442442 4.773219 2.954772 2.787579 2.363371 0.000000 6.371840 4.233048 5.209282 5.920550 6.847548 3.243798 3.029597 2.187493 2.187713 1.091535 4.375718 3.238348 3.149311 4.463369 3.350811 5.879114 3.878067 3.749984 4.650839 4.544283 6.833513 4.926333 2.290517 2.404428 3.027197 1.750148 0.000000 10.064460 2.596818 2.072882 2.779294 4.140336 2.167536 2.786371 3.536266 4.200722 4.571830 1.090664 4.366589 3.201299 2.903925 5.722059 3.164556 6.131505 6.844259 7.489726 8.091181 3.926703 8.352897 3.657566 4.977578 4.542257 5.377376 5.173312 0.000000 8.821348 3.315455 2.047581 3.316289 3.924756 2.177031 2.853066 2.825536 4.077227 3.982145 1.086610 3.806720 2.639594 3.710846 4.847184 2.636051 4.928243 6.097484 6.198925 7.174227 4.194761 7.198216 2.425227 4.765864 4.762236 4.909683 4.269939 1.777625 0.000000 6.531580 2.620889 3.770261 3.611326 4.815857 2.884479 4.036598 2.168258 3.700395 2.824591 3.893409 1.092751 5.097240 5.027766 2.141612 4.511885 3.404467 2.633423 4.566715 4.020863 4.282862 4.790941 3.048394 4.705294 3.606709 2.532595 3.683939 4.681710 4.499696 0.000000 6.504277 2.999003 2.569844 2.679706 3.249193 2.842799 4.305452 2.177584 4.485927 3.531703 3.151374 1.092121 5.004846 5.394800 2.124737 2.936091 2.719240 3.299678 4.066013 4.480616 3.068752 4.765572 2.496879 5.486533 4.713795 3.676871 4.139894 4.093843 3.574511 1.756066 0.000000 9.671796 4.630526 5.431011 6.363239 7.519957 3.509864 2.162084 3.960338 2.746614 3.579509 4.000247 5.498143 1.093287 2.749197 6.272568 6.287087 6.639762 7.005793 7.630676 7.955570 7.523542 8.221077 3.874824 2.442605 3.645241 4.576807 3.479959 4.131253 3.707811 5.893433 5.986881 0.000000 9.845774 4.119515 4.135131 5.197452 6.166773 2.925358 2.197193 3.718716 3.491530 4.051802 2.724712 5.157452 1.093174 2.727639 6.118577 4.897469 6.339364 7.128675 7.477950 8.165767 6.281858 8.302231 3.459955 3.700673 4.316563 5.117002 4.138467 2.742062 2.271091 5.680524 5.326271 1.759989 0.000000 8.238703 4.193171 4.365761 5.450489 6.252135 2.792231 2.209683 2.768229 2.795036 2.817474 3.143548 4.263697 1.092662 3.478444 4.885262 5.000196 5.037284 5.797632 6.032328 6.687631 6.444988 6.772836 2.320610 2.944445 3.847693 3.902097 2.571125 3.699026 2.605488 4.914842 4.673117 1.762702 1.770284 0.000000 11.082701 3.180533 4.279725 4.752952 6.426692 2.903771 2.187597 4.339015 3.513763 4.617375 2.993770 5.505549 2.758386 1.094465 6.826375 5.454615 7.466367 7.671142 8.753315 8.932194 6.036071 9.398111 4.684969 3.936686 3.699844 5.417295 5.209365 2.343312 3.438204 5.573057 5.647641 3.123160 2.529966 3.765586 0.000000 10.991412 3.874389 5.572605 6.049820 7.772888 3.529130 2.158757 4.596686 2.811741 4.258449 4.203581 5.890544 2.722069 1.094128 7.030261 6.758558 7.779037 7.630357 8.940704 8.811992 7.366194 9.390656 5.033865 2.800169 2.943312 4.973276 4.739540 3.876817 4.519038 5.864101 6.335150 2.513781 3.027333 3.747602 1.764294 0.000000 10.649355 2.526564 4.722689 4.842927 6.822016 2.833029 2.185761 4.092846 2.804951 4.054583 3.636937 5.043099 3.472135 1.091370 6.366653 6.030386 7.293077 6.943994 8.548599 8.251668 6.171399 8.955658 4.803482 3.351378 2.469829 4.557925 4.874667 3.290596 4.345394 4.787322 5.390673 3.748017 3.753498 4.350918 1.770072 1.767809 0.000000 8.680226 0.964916 3.680218 3.473716 5.421857 2.002912 2.696114 2.642136 2.710094 2.978543 3.216184 2.900716 4.167013 3.062963 4.264509 4.903377 5.386989 4.767153 6.642161 6.146989 4.648239 6.945164 3.661609 3.750398 2.249801 3.087841 4.052276 3.504918 4.103241 2.361269 3.298438 4.831559 4.657230 4.512796 3.652945 3.939884 2.543556 0.000000 8.502036 4.767527 2.114740 3.178618 2.161130 4.049131 5.208405 4.153715 6.195593 5.631923 2.881805 4.291950 5.081714 6.080759 5.001042 1.078774 4.624476 6.392824 5.774196 7.282769 3.167498 7.001315 3.589749 6.995439 6.784539 6.325383 5.867758 3.532034 2.525588 5.127349 3.511954 6.143565 4.710516 4.746226 5.740429 6.983068 6.512294 5.581504 0.000000 4.872977 5.190723 4.122905 4.802073 4.328106 4.402961 5.474831 3.194206 5.533905 4.205122 4.491187 2.726522 5.507248 6.876482 2.155313 3.802777 1.085381 3.388801 2.139601 3.871844 4.878224 3.376788 2.619397 6.242161 6.138844 4.466867 4.139440 5.573294 4.241166 3.752677 2.589560 6.398703 5.847476 4.704668 7.124186 7.630361 7.194621 5.471267 3.646229 0.000000 4.874163 4.844838 5.995181 5.944120 6.778174 4.879430 5.621332 3.670729 4.700272 3.486953 6.030175 2.746716 6.484730 6.757392 2.152825 6.514245 3.388829 1.084603 3.871791 2.140956 6.416185 3.375957 4.303008 5.383089 4.610579 2.604084 3.923346 6.900521 6.406817 2.402702 3.600244 7.062964 7.294643 6.072017 7.504793 7.358767 6.550251 4.324966 6.937787 4.292082 0.000000 2.870868 7.428059 6.588900 7.190560 6.518388 6.652460 7.514107 5.235373 7.237434 5.743346 6.909098 4.683767 7.415884 9.000908 3.417360 6.163363 2.157058 3.870277 1.083048 3.405057 7.121058 2.153917 4.693097 7.745750 7.848241 5.741216 5.367784 7.996914 6.570189 5.520113 4.789091 8.128132 7.885656 6.460288 9.370513 9.625925 9.327583 7.527495 5.886541 2.470467 4.954803 0.000000 2.873072 7.190016 7.898417 8.000009 8.351613 6.976820 7.620617 5.538737 6.619668 5.238429 7.996518 4.695549 8.167808 8.909158 3.415827 8.124316 3.869597 2.158117 3.406029 1.083088 8.253251 2.152789 5.804082 7.069185 6.717814 4.445317 5.201159 8.973412 8.139438 4.706561 5.404038 8.659976 9.011600 7.514768 9.662597 9.410585 8.838579 6.738966 8.339014 4.954915 2.470377 4.298065 0.000000 9.586735 4.530584 3.194119 2.116916 2.160337 5.104526 6.608909 5.463497 7.299416 6.872056 4.548730 4.688143 7.411734 7.012726 5.689469 3.168392 6.047486 6.651078 7.233748 7.752263 1.078788 7.992431 5.749253 8.370339 7.259285 7.051761 7.635626 4.815975 5.240120 4.707307 3.716817 8.455909 7.268361 7.430238 6.795727 8.106258 6.764801 5.121151 4.193017 5.627669 6.737590 7.724696 8.569219 0.000000 9.380300 2.010800 2.052788 1.023229 3.194171 2.856417 4.214170 3.689615 4.951859 4.895473 2.677686 3.457097 5.258788 4.460997 4.893411 3.101776 5.613657 5.821834 6.976445 7.148756 2.162518 7.629716 4.258693 6.008728 4.834559 5.190999 5.795300 2.818457 3.686823 3.312086 2.913330 6.211697 5.232794 5.512590 4.363592 5.549820 4.150316 2.717425 4.083663 5.309250 5.698085 7.657489 7.932730 2.618320 0.000000 C17H23ClN3O(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s4;/rC:-6.1647,-.147,.4324;2.5216,-.2982,-1.4201;2.3865,1.8186,.4084;2.5511,2.3214,-.8379;1.6914,3.911,.403;2.1325,-.6331,-.0689;2.6482,-2.0652,.3211;.5841,-.7279,.0911;1.5838,-2.9521,-.3611;.2394,-2.2267,-.1575;2.7969,.4535,.7821;-.2283,.2428,-.7896;2.6076,-2.2856,1.8471;4.0623,-2.3586,-.1873;-1.7116,.1595,-.5061;1.874,2.8102,1.1389;-2.2418,.7261,.6596;-2.5841,-.4984,-1.3775;-3.5995,.6386,.9559;-3.9476,-.5987,-1.101;2.1104,3.5776,-.8188;-4.4378,-.0286,.0676;.3644,-.4858,1.134;1.589,-3.9653,.0473;1.8109,-3.0433,-1.4291;-.4113,-2.3472,-1.0256;-.3038,-2.6328,.6977;3.8814,.408,.6765;2.5307,.3528,1.8308;-.0449,.0213,-1.8439;.0953,1.2718,-.6189;2.8195,-3.3365,2.0615;3.3655,-1.6909,2.3639;1.634,-2.0511,2.2842;4.8063,-1.7091,.2844;4.3299,-3.392,.0529;4.1387,-2.2336,-1.2688;2.1174,-.9037,-2.0534;1.6538,2.6941,2.1885;-1.5868,1.2484,1.3498;-2.2008,-.9407,-2.2907;-3.9986,1.0837,1.859;-4.613,-1.1105,-1.7853;2.1078,4.205,-1.6964;2.8087,1.6842,-1.596; 0.3814951 0.1459906 0.1179350 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= 1.20D-06 NBF= 630 NBsUse= 628 1.00D-06 EigRej= 8.90D-07 NBFU= 628 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 646 644 645 645 646 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1361.51094567573 -1361.51094568 1 1.356319118742e+03 -7.151173926314e+03 2.440415170898e+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. PT823.400S 2024-12-24T03:50:19.000 -101.56224 -19.15349 -14.47374 -14.46057 -14.36642 -10.30143 -10.29967 -10.25964 -10.25351 -10.24509 -10.19675 -10.19657 -10.19406 -10.19341 -10.19024 -10.18964 -10.18888 -10.18395 -10.16975 -10.16943 -10.16552 -10.16145 -9.47679 -7.24121 -7.23173 -7.23141 -1.17014 -1.05739 -0.97657 -0.93388 -0.90172 -0.86505 -0.85098 -0.79921 -0.79679 -0.76780 -0.75685 -0.71847 -0.71565 -0.69545 -0.69222 -0.68473 -0.64827 -0.63198 -0.62024 -0.59859 -0.58847 -0.56766 -0.55478 -0.54098 -0.52367 -0.51976 -0.51001 -0.49104 -0.48941 -0.48479 -0.47317 -0.46774 -0.45935 -0.44472 -0.44108 -0.43073 -0.42747 -0.42571 -0.41772 -0.40477 -0.39706 -0.39313 -0.38449 -0.37747 -0.37175 -0.36401 -0.36029 -0.35803 -0.35042 -0.34949 -0.34089 -0.33676 -0.33001 -0.32691 -0.32567 -0.31884 -0.29693 -0.27517 -0.25313 -0.07597 -0.03372 -0.02983 -0.02013 -0.01381 0.00173 0.00257 0.00396 0.00477 0.01719 0.02236 0.02454 0.02628 0.03136 0.03458 0.03947 0.04299 0.04546 0.04923 0.05109 0.05599 0.05757 0.05995 0.06589 0.06777 0.06947 0.07389 0.07789 0.07961 0.08718 0.09177 0.09452 0.09927 0.10202 0.10409 0.10798 0.11302 0.11451 0.11589 0.11786 0.12224 0.12444 0.12603 0.12625 0.12878 0.13450 0.13699 0.13879 0.14119 0.14369 0.14709 0.15050 0.15842 0.15899 0.15983 0.16267 0.16537 0.16918 0.17016 0.17278 0.17648 0.17750 0.18098 0.18196 0.18543 0.18979 0.19044 0.19331 0.19579 0.19918 0.20373 0.20526 0.20805 0.21049 0.21316 0.21624 0.21765 0.21933 0.22142 0.22426 0.22745 0.22990 0.23033 0.23577 0.23892 0.24127 0.24276 0.24418 0.24680 0.24852 0.25105 0.25496 0.25929 0.26056 0.26192 0.26742 0.26988 0.27471 0.27858 0.28072 0.28642 0.29073 0.29100 0.29604 0.29662 0.30112 0.30201 0.30390 0.30959 0.31480 0.31718 0.31884 0.32257 0.32732 0.33100 0.33343 0.33386 0.34370 0.35032 0.35310 0.35932 0.36217 0.37017 0.37398 0.38267 0.39247 0.39682 0.40205 0.40616 0.41075 0.41659 0.42096 0.42588 0.43090 0.43536 0.44731 0.44982 0.45680 0.46185 0.47579 0.47777 0.48855 0.49584 0.50398 0.51733 0.52234 0.52748 0.53122 0.53205 0.53647 0.54483 0.54649 0.55494 0.56252 0.56819 0.57057 0.57689 0.58589 0.58774 0.59267 0.59628 0.60534 0.61538 0.61829 0.62692 0.62958 0.63313 0.63868 0.64084 0.64657 0.65385 0.65696 0.66241 0.66387 0.67058 0.67214 0.67374 0.68220 0.68349 0.69308 0.69680 0.69989 0.70209 0.70671 0.71208 0.71588 0.71909 0.72272 0.72972 0.73432 0.74263 0.74757 0.74805 0.75060 0.75674 0.76095 0.76896 0.77702 0.78135 0.78335 0.78564 0.79508 0.79905 0.81246 0.81568 0.82621 0.83356 0.83921 0.84411 0.85060 0.85381 0.85793 0.85883 0.86429 0.87027 0.87430 0.88340 0.88967 0.90350 0.90862 0.91122 0.92101 0.93252 0.93745 0.94061 0.95113 0.96275 0.96766 0.96839 0.98367 1.00192 1.00928 1.01317 1.02145 1.02371 1.03617 1.05111 1.06978 1.07324 1.08522 1.09126 1.09566 1.10850 1.11785 1.12968 1.13300 1.14727 1.15491 1.16630 1.17364 1.17504 1.18307 1.20215 1.21366 1.21875 1.23333 1.25901 1.27428 1.28352 1.28841 1.30100 1.30305 1.31294 1.31743 1.32672 1.34301 1.35601 1.36368 1.36770 1.38785 1.40436 1.42107 1.43615 1.45341 1.45679 1.46139 1.46835 1.47839 1.49456 1.49777 1.50512 1.51852 1.51932 1.52681 1.53957 1.55276 1.55351 1.56063 1.56706 1.57122 1.58614 1.59349 1.59857 1.60279 1.60879 1.61161 1.61440 1.62415 1.63402 1.63495 1.64565 1.65902 1.66290 1.66814 1.67302 1.68459 1.69404 1.69930 1.70252 1.70557 1.71359 1.71993 1.72463 1.73269 1.74126 1.75227 1.75628 1.76181 1.77246 1.77464 1.77553 1.78716 1.79126 1.79746 1.81316 1.81813 1.82771 1.84276 1.85582 1.85777 1.87560 1.88438 1.88955 1.90022 1.90703 1.91228 1.91504 1.92348 1.92968 1.94406 1.94822 1.96066 1.96597 1.98067 1.98989 1.99727 2.01913 2.02213 2.03425 2.03979 2.05956 2.06848 2.06990 2.07434 2.08755 2.09064 2.09981 2.12132 2.12608 2.12999 2.14778 2.15942 2.17689 2.19329 2.20066 2.21761 2.22273 2.23528 2.25394 2.26910 2.27211 2.27510 2.28281 2.29051 2.29855 2.30536 2.32085 2.33391 2.34505 2.35878 2.37143 2.39327 2.40311 2.41081 2.41899 2.42800 2.43568 2.43823 2.45620 2.46125 2.47722 2.48380 2.49612 2.50833 2.52874 2.53259 2.53359 2.53969 2.55407 2.56510 2.56978 2.57590 2.58672 2.61074 2.61665 2.62018 2.62522 2.63575 2.64104 2.64267 2.65013 2.65684 2.67527 2.67616 2.68852 2.69164 2.70003 2.71252 2.72466 2.74313 2.75061 2.75868 2.76655 2.76735 2.77442 2.79142 2.80671 2.80918 2.81650 2.81815 2.82692 2.84405 2.85739 2.86104 2.86892 2.87532 2.89471 2.89831 2.90393 2.91572 2.92629 2.93754 2.94305 2.94948 2.96051 2.97785 3.00389 3.01218 3.02321 3.04419 3.06594 3.08565 3.09405 3.10161 3.11827 3.12474 3.13577 3.14714 3.16362 3.18414 3.20405 3.22756 3.24393 3.25543 3.26199 3.29200 3.31349 3.32722 3.36261 3.38866 3.41127 3.45602 3.49045 3.49981 3.50225 3.59989 3.60180 3.66311 3.66973 3.68070 3.69637 3.73894 3.77473 3.78197 3.79892 3.80663 3.81157 3.83166 3.84398 3.84779 3.87110 3.88948 3.90650 3.93539 3.96568 3.98950 4.03911 4.09131 4.12266 4.14738 4.15085 4.18343 4.24125 4.29252 4.33529 4.34359 4.39349 4.41791 4.45186 4.74176 4.82309 4.83362 5.11606 5.21338 5.42946 5.47582 5.67056 9.77118 23.56160 23.74779 23.80303 23.83728 23.88467 23.89638 23.90705 23.91886 23.93159 23.95434 23.95879 23.98019 23.99750 24.00478 24.06355 24.08949 24.16868 25.82568 26.11355 26.57710 35.44577 35.48852 35.63496 49.98281 215.76281 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 0.342915 -0.291081 0.222422 -0.115235 -0.157351 0.662844 0.271203 0.022447 -0.578880 -0.557954 -0.638774 -0.566616 -0.678341 -0.450200 0.621632 -0.045177 -0.651593 -0.403638 -0.774661 -0.523014 0.045762 0.720211 0.194664 0.178348 0.168981 0.171050 0.182652 0.257419 0.228288 0.159026 0.174034 0.169028 0.159289 0.172241 0.155369 0.163355 0.166530 0.295676 0.229273 0.161888 0.152928 0.179149 0.177438 0.221704 0.404754 1.00000 13.8215 3.7885 -1.3580 14.3956 -128.9045 -121.4936 -116.0782 13.5860 1.0988 -1.6861 -6.7458 0.6652 6.0806 13.5860 1.0988 -1.6861 208.2671 6.6916 -15.6891 62.2032 36.2884 -11.4350 29.5593 28.1007 -38.6547 -30.9599 -8667.4077 -3034.9303 -758.6838 157.1277 58.6638 89.3281 -196.0255 -43.4270 34.3219 -1749.4104 -1392.5938 -529.1117 4.9306 -88.5107 75.7552 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON07 APULGAR 2024-12-24T00:00:00.000 0 Wavefunction metconazole_cis CONF47 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.5109457 RMSD=4.365e-09 Dipole=-3.5639192,-4.0973061,-1.6085591 Quadrupole=-11.9980615,7.8518953,4.1461661,1.5994054,-3.3961468,1.3012749 PG=C01 [X(C17H23Cl1N3O1)] 0 4.8410502046 3.3341659792 1.6059922513 0 -2.1267882342 -0.9690452939 -1.8348145599 0 -1.0817525973 -2.9088688235 -0.1063152055 0 -0.7723442023 -3.2411422082 -1.3818925611 0 0.6522240559 -4.2701976374 -0.0713923511 0 -2.1725653244 -0.669646798 -0.4214619026 0 -3.4433731498 0.1866481553 -0.0738114993 0 -0.975629719 0.2222673408 0.0301047245 0 -2.9722208864 1.5926219036 -0.5053803734 0 -1.4926464864 1.6873806631 -0.0846522182 0 -2.226721097 -2.0491387792 0.2422096174 0 0.3473061591 -0.0222464262 -0.7235786664 0 -3.734730789 0.1784767895 1.4408002617 0 -4.6996804428 -0.2618982217 -0.8253135677 0 1.4808143984 0.8076812743 -0.1634723159 0 -0.206907129 -3.5575659857 0.6639209674 0 2.0763835706 0.4606568858 1.0554898841 0 1.9468274095 1.9463806227 -0.8266375305 0 3.1028358848 1.2246230346 1.6047075001 0 2.9735389442 2.7268450075 -0.295124759 0 0.2849407485 -4.048917474 -1.3345486062 0 3.5377849231 2.3549085055 0.918942031 0 -0.7989469157 -0.0057426962 1.0842985777 0 -3.5936785309 2.3739454963 -0.0619115321 0 -3.0677855206 1.6948738134 -1.5920905159 0 -0.910575063 2.2597961102 -0.8092559883 0 -1.3858528629 2.1982950498 0.8739982864 0 -3.1282119699 -2.5818209156 -0.0629316219 0 -2.2032041348 -1.9682877318 1.3255519381 0 0.2134450216 0.2098028541 -1.7829834439 0 0.6309576148 -1.0750361554 -0.6610927392 0 -4.5210385573 0.906749316 1.6567087732 0 -4.0947059449 -0.7963556166 1.780137823 0 -2.8632858613 0.4481496356 2.0422736776 0 -5.0118466603 -1.2684712558 -0.5299892276 0 -5.5253502882 0.4181749746 -0.5953450589 0 -4.5495729502 -0.2559305094 -1.9062950049 0 -2.0476394367 -0.1598081273 -2.3543653117 0 -0.2297539383 -3.4888486512 1.740261661 0 1.7376382807 -0.4227471858 1.5873730688 0 1.5074565827 2.2342666053 -1.7755515235 0 3.5581478024 0.9443236828 2.5465762001 0 3.3258568985 3.6064110092 -0.8198301789 0 0.7520036898 -4.445917498 -2.2222576157 0 -1.2374174655 -2.7453044012 -2.1466468004 Gaussian 16 24-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C17H23ClN3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s4;/rC:4.8411,3.3342,1.606;-2.1268,-.969,-1.8348;-1.0818,-2.9089,-.1063;-.7723,-3.2411,-1.3819;.6522,-4.2702,-.0714;-2.1726,-.6696,-.4215;-3.4434,.1866,-.0738;-.9756,.2223,.0301;-2.9722,1.5926,-.5054;-1.4926,1.6874,-.0847;-2.2267,-2.0491,.2422;.3473,-.0222,-.7236;-3.7347,.1785,1.4408;-4.6997,-.2619,-.8253;1.4808,.8077,-.1635;-.2069,-3.5576,.6639;2.0764,.4607,1.0555;1.9468,1.9464,-.8266;3.1028,1.2246,1.6047;2.9735,2.7268,-.2951;.2849,-4.0489,-1.3345;3.5378,2.3549,.9189;-.7989,-.0057,1.0843;-3.5937,2.3739,-.0619;-3.0678,1.6949,-1.5921;-.9106,2.2598,-.8093;-1.3859,2.1983,.874;-3.1282,-2.5818,-.0629;-2.2032,-1.9683,1.3256;.2134,.2098,-1.783;.631,-1.075,-.6611;-4.521,.9067,1.6567;-4.0947,-.7964,1.7801;-2.8633,.4481,2.0423;-5.0118,-1.2685,-.53;-5.5254,.4182,-.5953;-4.5496,-.2559,-1.9063;-2.0476,-.1598,-2.3544;-.2298,-3.4888,1.7403;1.7376,-.4227,1.5874;1.5075,2.2343,-1.7756;3.5581,.9443,2.5466;3.3259,3.6064,-.8198;.752,-4.4459,-2.2223;-1.2374,-2.7453,-2.1466; 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 CONF47 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 1992.9913587744 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 -0.0567142881 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.882992 0.000000 8.774228 2.800487 0.000000 9.147258 2.683669 1.353971 0.000000 8.842298 4.661563 2.204793 2.192205 0.000000 8.326577 1.445441 2.510638 3.081499 4.589766 0.000000 9.019993 2.483980 3.893653 4.538196 6.052883 1.571322 0.000000 6.782411 2.494457 3.135903 3.745700 4.779378 1.559512 2.470187 0.000000 8.278773 3.007373 4.898627 5.382658 6.906345 2.400906 1.544344 2.480119 0.000000 6.759134 3.243733 4.614630 5.147039 6.331934 2.476148 2.461229 1.557894 1.541146 0.000000 8.988507 2.343207 1.473621 2.484712 3.649627 1.531793 2.564928 2.601827 3.791712 3.821947 0.000000 6.073396 2.872702 3.279605 3.471064 4.308528 2.619190 3.851634 1.542072 3.697928 2.591617 3.415649 0.000000 9.139457 3.825172 4.354717 5.332647 6.428282 2.574431 1.542402 3.099132 2.523657 3.103343 2.944993 4.624700 0.000000 10.481816 2.852880 4.540134 4.960811 6.728874 2.591460 1.531097 3.851585 2.554549 3.825354 3.232547 5.053697 2.502065 0.000000 4.561284 4.354875 4.514727 4.791059 5.145862 3.949208 4.964005 2.532647 4.534595 3.101863 4.698065 1.512395 5.492859 6.307182 0.000000 8.594495 4.077997 1.333951 2.145972 1.336651 3.658134 5.003809 3.908938 5.961431 5.451876 2.555942 3.838071 5.196835 5.767517 4.752722 0.000000 4.025356 5.297600 4.762071 5.268719 5.067453 4.638161 5.640755 3.228472 5.404264 3.942430 5.047495 2.527447 5.830707 7.069268 1.400356 4.638196 0.000000 4.027426 5.109841 5.767548 5.883247 6.394704 4.896648 5.719936 3.499618 4.942205 3.528116 5.875808 2.538618 6.367642 7.003754 1.397710 6.095389 2.401367 0.000000 2.733416 6.632606 6.125695 6.624187 6.245628 5.960158 6.837227 4.485306 6.441600 4.917981 6.401413 3.816876 6.919075 8.306263 2.435417 5.891418 1.392440 2.787244 0.000000 2.733255 6.484103 6.945668 7.129486 7.375443 6.167212 6.904950 4.687709 6.056627 4.590381 7.081063 3.825987 7.382987 8.251787 2.434902 7.108363 2.786513 1.394908 2.425438 0.000000 9.160504 3.943642 2.162434 1.331388 1.333951 4.276977 5.781851 4.657718 6.566855 6.134099 3.576832 4.073236 6.459968 6.280707 5.136933 2.115945 5.409049 6.242070 6.662581 7.363418 0.000000 1.769035 7.121744 7.078039 7.428784 7.293782 6.599448 7.377227 5.070414 6.707455 5.172817 7.285817 4.304404 7.609118 8.817366 2.792250 7.003221 2.396357 2.396891 1.391762 1.389485 7.527829 0.000000 6.575464 3.348483 3.150505 4.068245 4.650494 2.143574 2.893307 1.092946 3.131289 2.171251 2.631182 2.140698 2.963082 4.350627 2.723215 3.625283 2.913054 3.873208 4.124140 4.858137 4.834552 4.940370 0.000000 8.651507 4.058391 5.849775 6.421175 7.884949 3.378209 2.192488 3.390039 1.092401 2.210481 4.639476 4.659496 2.664230 2.958664 5.311683 6.868761 6.087599 5.609351 6.995846 6.580826 7.610287 7.198625 3.845418 0.000000 8.687042 2.835640 5.229369 5.447705 7.192571 2.786171 2.172782 3.029390 1.095686 2.180250 4.253196 3.919906 3.455822 2.660824 4.849518 6.392366 5.915695 5.078929 6.965430 6.264558 6.655692 7.097499 3.899075 1.754751 0.000000 6.329999 3.599495 5.219054 5.532390 6.754821 3.213198 3.354681 2.204605 2.188115 1.091566 4.626526 2.607168 4.167793 4.551540 2.871309 6.042111 3.954251 2.874592 4.796485 3.945733 6.442442 4.773219 2.954772 2.787579 2.363371 0.000000 6.371840 4.233048 5.209282 5.920550 6.847548 3.243798 3.029597 2.187493 2.187713 1.091535 4.375718 3.238348 3.149311 4.463369 3.350811 5.879114 3.878067 3.749984 4.650839 4.544283 6.833513 4.926333 2.290517 2.404428 3.027197 1.750148 0.000000 10.064460 2.596818 2.072882 2.779294 4.140336 2.167536 2.786371 3.536266 4.200722 4.571830 1.090664 4.366589 3.201299 2.903925 5.722059 3.164556 6.131505 6.844259 7.489726 8.091181 3.926703 8.352897 3.657566 4.977578 4.542257 5.377376 5.173312 0.000000 8.821348 3.315455 2.047581 3.316289 3.924756 2.177031 2.853066 2.825536 4.077227 3.982145 1.086610 3.806720 2.639594 3.710846 4.847184 2.636051 4.928243 6.097484 6.198925 7.174227 4.194761 7.198216 2.425227 4.765864 4.762236 4.909683 4.269939 1.777625 0.000000 6.531580 2.620889 3.770261 3.611326 4.815857 2.884479 4.036598 2.168258 3.700395 2.824591 3.893409 1.092751 5.097240 5.027766 2.141612 4.511885 3.404467 2.633423 4.566715 4.020863 4.282862 4.790941 3.048394 4.705294 3.606709 2.532595 3.683939 4.681710 4.499696 0.000000 6.504277 2.999003 2.569844 2.679706 3.249193 2.842799 4.305452 2.177584 4.485927 3.531703 3.151374 1.092121 5.004846 5.394800 2.124737 2.936091 2.719240 3.299678 4.066013 4.480616 3.068752 4.765572 2.496879 5.486533 4.713795 3.676871 4.139894 4.093843 3.574511 1.756066 0.000000 9.671796 4.630526 5.431011 6.363239 7.519957 3.509864 2.162084 3.960338 2.746614 3.579509 4.000247 5.498143 1.093287 2.749197 6.272568 6.287087 6.639762 7.005793 7.630676 7.955570 7.523542 8.221077 3.874824 2.442605 3.645241 4.576807 3.479959 4.131253 3.707811 5.893433 5.986881 0.000000 9.845774 4.119515 4.135131 5.197452 6.166773 2.925358 2.197193 3.718716 3.491530 4.051802 2.724712 5.157452 1.093174 2.727639 6.118577 4.897469 6.339364 7.128675 7.477950 8.165767 6.281858 8.302231 3.459955 3.700673 4.316563 5.117002 4.138467 2.742062 2.271091 5.680524 5.326271 1.759989 0.000000 8.238703 4.193171 4.365761 5.450489 6.252135 2.792231 2.209683 2.768229 2.795036 2.817474 3.143548 4.263697 1.092662 3.478444 4.885262 5.000196 5.037284 5.797632 6.032328 6.687631 6.444988 6.772836 2.320610 2.944445 3.847693 3.902097 2.571125 3.699026 2.605488 4.914842 4.673117 1.762702 1.770284 0.000000 11.082701 3.180533 4.279725 4.752952 6.426692 2.903771 2.187597 4.339015 3.513763 4.617375 2.993770 5.505549 2.758386 1.094465 6.826375 5.454615 7.466367 7.671142 8.753315 8.932194 6.036071 9.398111 4.684969 3.936686 3.699844 5.417295 5.209365 2.343312 3.438204 5.573057 5.647641 3.123160 2.529966 3.765586 0.000000 10.991412 3.874389 5.572605 6.049820 7.772888 3.529130 2.158757 4.596686 2.811741 4.258449 4.203581 5.890544 2.722069 1.094128 7.030261 6.758558 7.779037 7.630357 8.940704 8.811992 7.366194 9.390656 5.033865 2.800169 2.943312 4.973276 4.739540 3.876817 4.519038 5.864101 6.335150 2.513781 3.027333 3.747602 1.764294 0.000000 10.649355 2.526564 4.722689 4.842927 6.822016 2.833029 2.185761 4.092846 2.804951 4.054583 3.636937 5.043099 3.472135 1.091370 6.366653 6.030386 7.293077 6.943994 8.548599 8.251668 6.171399 8.955658 4.803482 3.351378 2.469829 4.557925 4.874667 3.290596 4.345394 4.787322 5.390673 3.748017 3.753498 4.350918 1.770072 1.767809 0.000000 8.680226 0.964916 3.680218 3.473716 5.421857 2.002912 2.696114 2.642136 2.710094 2.978543 3.216184 2.900716 4.167013 3.062963 4.264509 4.903377 5.386989 4.767153 6.642161 6.146989 4.648239 6.945164 3.661609 3.750398 2.249801 3.087841 4.052276 3.504918 4.103241 2.361269 3.298438 4.831559 4.657230 4.512796 3.652945 3.939884 2.543556 0.000000 8.502036 4.767527 2.114740 3.178618 2.161130 4.049131 5.208405 4.153715 6.195593 5.631923 2.881805 4.291950 5.081714 6.080759 5.001042 1.078774 4.624476 6.392824 5.774196 7.282769 3.167498 7.001315 3.589749 6.995439 6.784539 6.325383 5.867758 3.532034 2.525588 5.127349 3.511954 6.143565 4.710516 4.746226 5.740429 6.983068 6.512294 5.581504 0.000000 4.872977 5.190723 4.122905 4.802073 4.328106 4.402961 5.474831 3.194206 5.533905 4.205122 4.491187 2.726522 5.507248 6.876482 2.155313 3.802777 1.085381 3.388801 2.139601 3.871844 4.878224 3.376788 2.619397 6.242161 6.138844 4.466867 4.139440 5.573294 4.241166 3.752677 2.589560 6.398703 5.847476 4.704668 7.124186 7.630361 7.194621 5.471267 3.646229 0.000000 4.874163 4.844838 5.995181 5.944120 6.778174 4.879430 5.621332 3.670729 4.700272 3.486953 6.030175 2.746716 6.484730 6.757392 2.152825 6.514245 3.388829 1.084603 3.871791 2.140956 6.416185 3.375957 4.303008 5.383089 4.610579 2.604084 3.923346 6.900521 6.406817 2.402702 3.600244 7.062964 7.294643 6.072017 7.504793 7.358767 6.550251 4.324966 6.937787 4.292082 0.000000 2.870868 7.428059 6.588900 7.190560 6.518388 6.652460 7.514107 5.235373 7.237434 5.743346 6.909098 4.683767 7.415884 9.000908 3.417360 6.163363 2.157058 3.870277 1.083048 3.405057 7.121058 2.153917 4.693097 7.745750 7.848241 5.741216 5.367784 7.996914 6.570189 5.520113 4.789091 8.128132 7.885656 6.460288 9.370513 9.625925 9.327583 7.527495 5.886541 2.470467 4.954803 0.000000 2.873072 7.190016 7.898417 8.000009 8.351613 6.976820 7.620617 5.538737 6.619668 5.238429 7.996518 4.695549 8.167808 8.909158 3.415827 8.124316 3.869597 2.158117 3.406029 1.083088 8.253251 2.152789 5.804082 7.069185 6.717814 4.445317 5.201159 8.973412 8.139438 4.706561 5.404038 8.659976 9.011600 7.514768 9.662597 9.410585 8.838579 6.738966 8.339014 4.954915 2.470377 4.298065 0.000000 9.586735 4.530584 3.194119 2.116916 2.160337 5.104526 6.608909 5.463497 7.299416 6.872056 4.548730 4.688143 7.411734 7.012726 5.689469 3.168392 6.047486 6.651078 7.233748 7.752263 1.078788 7.992431 5.749253 8.370339 7.259285 7.051761 7.635626 4.815975 5.240120 4.707307 3.716817 8.455909 7.268361 7.430238 6.795727 8.106258 6.764801 5.121151 4.193017 5.627669 6.737590 7.724696 8.569219 0.000000 9.380300 2.010800 2.052788 1.023229 3.194171 2.856417 4.214170 3.689615 4.951859 4.895473 2.677686 3.457097 5.258788 4.460997 4.893411 3.101776 5.613657 5.821834 6.976445 7.148756 2.162518 7.629716 4.258693 6.008728 4.834559 5.190999 5.795300 2.818457 3.686823 3.312086 2.913330 6.211697 5.232794 5.512590 4.363592 5.549820 4.150316 2.717425 4.083663 5.309250 5.698085 7.657489 7.932730 2.618320 0.000000 C17H23ClN3O(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s4;/rC:-6.1647,-.147,.4324;2.5216,-.2982,-1.4201;2.3865,1.8186,.4084;2.5511,2.3214,-.8379;1.6914,3.911,.403;2.1325,-.6331,-.0689;2.6482,-2.0652,.3211;.5841,-.7279,.0911;1.5838,-2.9521,-.3611;.2394,-2.2267,-.1575;2.7969,.4535,.7821;-.2283,.2428,-.7896;2.6076,-2.2856,1.8471;4.0623,-2.3586,-.1873;-1.7116,.1595,-.5061;1.874,2.8102,1.1389;-2.2418,.7261,.6596;-2.5841,-.4984,-1.3775;-3.5995,.6386,.9559;-3.9476,-.5987,-1.101;2.1104,3.5776,-.8188;-4.4378,-.0286,.0676;.3644,-.4858,1.134;1.589,-3.9653,.0473;1.8109,-3.0433,-1.4291;-.4113,-2.3472,-1.0256;-.3038,-2.6328,.6977;3.8814,.408,.6765;2.5307,.3528,1.8308;-.0449,.0213,-1.8439;.0953,1.2718,-.6189;2.8195,-3.3365,2.0615;3.3655,-1.6909,2.3639;1.634,-2.0511,2.2842;4.8063,-1.7091,.2844;4.3299,-3.392,.0529;4.1387,-2.2336,-1.2688;2.1174,-.9037,-2.0534;1.6538,2.6941,2.1885;-1.5868,1.2484,1.3498;-2.2008,-.9407,-2.2907;-3.9986,1.0837,1.859;-4.613,-1.1105,-1.7853;2.1078,4.205,-1.6964;2.8087,1.6842,-1.596; 0.3814951 0.1459906 0.1179350 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= 1.20D-06 NBF= 630 NBsUse= 628 1.00D-06 EigRej= 8.90D-07 NBFU= 628 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 646 644 645 645 646 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1361.51094567573 -1361.51094568 1 1.356319118742e+03 -7.151173926314e+03 2.440415170898e+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 4.3292 286.39 0.0003 0.000 85 86 0.70560 -1361.35185116 2 Singlet-A 4.9449 250.73 0.0004 0.000 84 86 0.70487 3 Singlet-A 5.0838 243.88 0.0091 0.000 84 87 0.17235 84 88 -0.31267 85 87 0.55159 85 88 0.25000 4 Singlet-A 5.2686 235.33 0.0156 0.000 83 86 0.70366 5 Singlet-A 5.5838 222.04 0.2208 0.000 84 87 0.25621 85 87 -0.29659 85 88 0.57608 6 Singlet-A 5.7723 214.79 0.0010 0.000 85 89 0.49875 85 90 0.36524 85 91 -0.27501 85 92 0.16828 7 Singlet-A 5.9138 209.65 0.0003 0.000 85 89 0.49566 85 90 -0.35951 85 91 0.25126 85 92 -0.22001 8 Singlet-A 5.9999 206.64 0.0660 0.000 75 86 -0.19696 82 86 0.66359 9 Singlet-A 6.0560 204.73 0.0032 0.000 85 90 0.41865 85 91 0.24275 85 92 -0.30830 85 93 -0.38513 10 Singlet-A 6.1091 202.95 0.0130 0.000 74 86 0.26210 75 86 0.58095 76 86 0.16340 80 86 -0.10334 82 86 0.19589 PT33922.700S 2024-12-24T05:01:24.000 -101.56224 -19.15349 -14.47374 -14.46057 -14.36642 -10.30143 -10.29967 -10.25964 -10.25351 -10.24509 -10.19675 -10.19657 -10.19406 -10.19341 -10.19024 -10.18964 -10.18888 -10.18395 -10.16975 -10.16943 -10.16552 -10.16145 -9.47679 -7.24121 -7.23173 -7.23141 -1.17014 -1.05739 -0.97657 -0.93388 -0.90172 -0.86505 -0.85098 -0.79921 -0.79679 -0.76780 -0.75685 -0.71847 -0.71565 -0.69545 -0.69222 -0.68473 -0.64827 -0.63198 -0.62024 -0.59859 -0.58847 -0.56766 -0.55478 -0.54098 -0.52367 -0.51976 -0.51001 -0.49104 -0.48941 -0.48479 -0.47317 -0.46774 -0.45935 -0.44472 -0.44108 -0.43073 -0.42747 -0.42571 -0.41772 -0.40477 -0.39706 -0.39313 -0.38449 -0.37747 -0.37175 -0.36401 -0.36029 -0.35803 -0.35042 -0.34949 -0.34089 -0.33676 -0.33001 -0.32691 -0.32567 -0.31884 -0.29693 -0.27517 -0.25313 -0.07597 -0.03372 -0.02983 -0.02013 -0.01381 0.00173 0.00257 0.00396 0.00477 0.01719 0.02236 0.02454 0.02628 0.03136 0.03458 0.03947 0.04299 0.04546 0.04923 0.05109 0.05599 0.05757 0.05995 0.06589 0.06777 0.06947 0.07389 0.07789 0.07961 0.08718 0.09177 0.09452 0.09927 0.10202 0.10409 0.10798 0.11302 0.11451 0.11589 0.11786 0.12224 0.12444 0.12603 0.12625 0.12878 0.13450 0.13699 0.13879 0.14119 0.14369 0.14709 0.15050 0.15842 0.15899 0.15983 0.16267 0.16537 0.16918 0.17016 0.17278 0.17648 0.17750 0.18098 0.18196 0.18543 0.18979 0.19044 0.19331 0.19579 0.19918 0.20373 0.20526 0.20805 0.21049 0.21316 0.21624 0.21765 0.21933 0.22142 0.22426 0.22745 0.22990 0.23033 0.23577 0.23892 0.24127 0.24276 0.24418 0.24680 0.24852 0.25105 0.25496 0.25929 0.26056 0.26192 0.26742 0.26988 0.27471 0.27858 0.28072 0.28642 0.29073 0.29100 0.29604 0.29662 0.30112 0.30201 0.30390 0.30959 0.31480 0.31718 0.31884 0.32257 0.32732 0.33100 0.33343 0.33386 0.34370 0.35032 0.35310 0.35932 0.36217 0.37017 0.37398 0.38267 0.39247 0.39682 0.40205 0.40616 0.41075 0.41659 0.42096 0.42588 0.43090 0.43536 0.44731 0.44982 0.45680 0.46185 0.47579 0.47777 0.48855 0.49584 0.50398 0.51733 0.52234 0.52748 0.53122 0.53205 0.53647 0.54483 0.54649 0.55494 0.56252 0.56819 0.57057 0.57689 0.58589 0.58774 0.59267 0.59628 0.60534 0.61538 0.61829 0.62692 0.62958 0.63313 0.63868 0.64084 0.64657 0.65385 0.65696 0.66241 0.66387 0.67058 0.67214 0.67374 0.68220 0.68349 0.69308 0.69680 0.69989 0.70209 0.70671 0.71208 0.71588 0.71909 0.72272 0.72972 0.73432 0.74263 0.74757 0.74805 0.75060 0.75674 0.76095 0.76896 0.77702 0.78135 0.78335 0.78564 0.79508 0.79905 0.81246 0.81568 0.82621 0.83356 0.83921 0.84411 0.85060 0.85381 0.85793 0.85883 0.86429 0.87027 0.87430 0.88340 0.88967 0.90350 0.90862 0.91122 0.92101 0.93252 0.93745 0.94061 0.95113 0.96275 0.96766 0.96839 0.98367 1.00192 1.00928 1.01317 1.02145 1.02371 1.03617 1.05111 1.06978 1.07324 1.08522 1.09126 1.09566 1.10850 1.11785 1.12968 1.13300 1.14727 1.15491 1.16630 1.17364 1.17504 1.18307 1.20215 1.21366 1.21875 1.23333 1.25901 1.27428 1.28352 1.28841 1.30100 1.30305 1.31294 1.31743 1.32672 1.34301 1.35601 1.36368 1.36770 1.38785 1.40436 1.42107 1.43615 1.45341 1.45679 1.46139 1.46835 1.47839 1.49456 1.49777 1.50512 1.51852 1.51932 1.52681 1.53957 1.55276 1.55351 1.56063 1.56706 1.57122 1.58614 1.59349 1.59857 1.60279 1.60879 1.61161 1.61440 1.62415 1.63402 1.63495 1.64565 1.65902 1.66290 1.66814 1.67302 1.68459 1.69404 1.69930 1.70252 1.70557 1.71359 1.71993 1.72463 1.73269 1.74126 1.75227 1.75628 1.76181 1.77246 1.77464 1.77553 1.78716 1.79126 1.79746 1.81316 1.81813 1.82771 1.84276 1.85582 1.85777 1.87560 1.88438 1.88955 1.90022 1.90703 1.91228 1.91504 1.92348 1.92968 1.94406 1.94822 1.96066 1.96597 1.98067 1.98989 1.99727 2.01913 2.02213 2.03425 2.03979 2.05956 2.06848 2.06990 2.07434 2.08755 2.09064 2.09981 2.12132 2.12608 2.12999 2.14778 2.15942 2.17689 2.19329 2.20066 2.21761 2.22273 2.23528 2.25394 2.26910 2.27211 2.27510 2.28281 2.29051 2.29855 2.30536 2.32085 2.33391 2.34505 2.35878 2.37143 2.39327 2.40311 2.41081 2.41899 2.42800 2.43568 2.43823 2.45620 2.46125 2.47722 2.48380 2.49612 2.50833 2.52874 2.53259 2.53359 2.53969 2.55407 2.56510 2.56978 2.57590 2.58672 2.61074 2.61665 2.62018 2.62522 2.63575 2.64104 2.64267 2.65013 2.65684 2.67527 2.67616 2.68852 2.69164 2.70003 2.71252 2.72466 2.74313 2.75061 2.75868 2.76655 2.76735 2.77442 2.79142 2.80671 2.80918 2.81650 2.81815 2.82692 2.84405 2.85739 2.86104 2.86892 2.87532 2.89471 2.89831 2.90393 2.91572 2.92629 2.93754 2.94305 2.94948 2.96051 2.97785 3.00389 3.01218 3.02321 3.04419 3.06594 3.08565 3.09405 3.10161 3.11827 3.12474 3.13577 3.14714 3.16362 3.18414 3.20405 3.22756 3.24393 3.25543 3.26199 3.29200 3.31349 3.32722 3.36261 3.38866 3.41127 3.45602 3.49045 3.49981 3.50225 3.59989 3.60180 3.66311 3.66973 3.68070 3.69637 3.73894 3.77473 3.78197 3.79892 3.80663 3.81157 3.83166 3.84398 3.84779 3.87110 3.88948 3.90650 3.93539 3.96568 3.98950 4.03911 4.09131 4.12266 4.14738 4.15085 4.18343 4.24125 4.29252 4.33529 4.34359 4.39349 4.41791 4.45186 4.74176 4.82309 4.83362 5.11606 5.21338 5.42946 5.47582 5.67056 9.77118 23.56160 23.74779 23.80303 23.83728 23.88467 23.89638 23.90705 23.91886 23.93159 23.95434 23.95879 23.98019 23.99750 24.00478 24.06355 24.08949 24.16868 25.82568 26.11355 26.57710 35.44577 35.48852 35.63496 49.98281 215.76281 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 0.342915 -0.291081 0.222422 -0.115235 -0.157351 0.662844 0.271203 0.022447 -0.578880 -0.557954 -0.638774 -0.566616 -0.678341 -0.450200 0.621632 -0.045177 -0.651593 -0.403638 -0.774661 -0.523014 0.045762 0.720211 0.194664 0.178348 0.168981 0.171050 0.182652 0.257419 0.228288 0.159026 0.174034 0.169028 0.159289 0.172241 0.155369 0.163355 0.166530 0.295676 0.229273 0.161888 0.152928 0.179149 0.177438 0.221704 0.404754 1.00000 13.8215 3.7885 -1.3580 14.3956 -128.9045 -121.4936 -116.0782 13.5860 1.0988 -1.6861 -6.7458 0.6652 6.0806 13.5860 1.0988 -1.6861 208.2671 6.6916 -15.6891 62.2032 36.2884 -11.4350 29.5593 28.1007 -38.6547 -30.9599 -8667.4077 -3034.9303 -758.6838 157.1277 58.6638 89.3281 -196.0255 -43.4270 34.3219 -1749.4104 -1392.5938 -529.1117 4.9306 -88.5107 75.7552 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON07 APULGAR 2024-12-24T00:00:00.000 0 Electronic spectrum metconazole_cis CONF47 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.5109457 RMSD=3.989e-09 PG=C01 [X(C17H23Cl1N3O1)] 0 4.8410502046 3.3341659792 1.6059922513 0 -2.1267882342 -0.9690452939 -1.8348145599 0 -1.0817525973 -2.9088688235 -0.1063152055 0 -0.7723442023 -3.2411422082 -1.3818925611 0 0.6522240559 -4.2701976374 -0.0713923511 0 -2.1725653244 -0.669646798 -0.4214619026 0 -3.4433731498 0.1866481553 -0.0738114993 0 -0.975629719 0.2222673408 0.0301047245 0 -2.9722208864 1.5926219036 -0.5053803734 0 -1.4926464864 1.6873806631 -0.0846522182 0 -2.226721097 -2.0491387792 0.2422096174 0 0.3473061591 -0.0222464262 -0.7235786664 0 -3.734730789 0.1784767895 1.4408002617 0 -4.6996804428 -0.2618982217 -0.8253135677 0 1.4808143984 0.8076812743 -0.1634723159 0 -0.206907129 -3.5575659857 0.6639209674 0 2.0763835706 0.4606568858 1.0554898841 0 1.9468274095 1.9463806227 -0.8266375305 0 3.1028358848 1.2246230346 1.6047075001 0 2.9735389442 2.7268450075 -0.295124759 0 0.2849407485 -4.048917474 -1.3345486062 0 3.5377849231 2.3549085055 0.918942031 0 -0.7989469157 -0.0057426962 1.0842985777 0 -3.5936785309 2.3739454963 -0.0619115321 0 -3.0677855206 1.6948738134 -1.5920905159 0 -0.910575063 2.2597961102 -0.8092559883 0 -1.3858528629 2.1982950498 0.8739982864 0 -3.1282119699 -2.5818209156 -0.0629316219 0 -2.2032041348 -1.9682877318 1.3255519381 0 0.2134450216 0.2098028541 -1.7829834439 0 0.6309576148 -1.0750361554 -0.6610927392 0 -4.5210385573 0.906749316 1.6567087732 0 -4.0947059449 -0.7963556166 1.780137823 0 -2.8632858613 0.4481496356 2.0422736776 0 -5.0118466603 -1.2684712558 -0.5299892276 0 -5.5253502882 0.4181749746 -0.5953450589 0 -4.5495729502 -0.2559305094 -1.9062950049 0 -2.0476394367 -0.1598081273 -2.3543653117 0 -0.2297539383 -3.4888486512 1.740261661 0 1.7376382807 -0.4227471858 1.5873730688 0 1.5074565827 2.2342666053 -1.7755515235 0 3.5581478024 0.9443236828 2.5465762001 0 3.3258568985 3.6064110092 -0.8198301789 0 0.7520036898 -4.445917498 -2.2222576157 0 -1.2374174655 -2.7453044012 -2.1466468004 Gaussian 16 24-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C17H23ClN3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s4;/rC:4.8411,3.3342,1.606;-2.1268,-.969,-1.8348;-1.0818,-2.9089,-.1063;-.7723,-3.2411,-1.3819;.6522,-4.2702,-.0714;-2.1726,-.6696,-.4215;-3.4434,.1866,-.0738;-.9756,.2223,.0301;-2.9722,1.5926,-.5054;-1.4926,1.6874,-.0847;-2.2267,-2.0491,.2422;.3473,-.0222,-.7236;-3.7347,.1785,1.4408;-4.6997,-.2619,-.8253;1.4808,.8077,-.1635;-.2069,-3.5576,.6639;2.0764,.4607,1.0555;1.9468,1.9464,-.8266;3.1028,1.2246,1.6047;2.9735,2.7268,-.2951;.2849,-4.0489,-1.3345;3.5378,2.3549,.9189;-.7989,-.0057,1.0843;-3.5937,2.3739,-.0619;-3.0678,1.6949,-1.5921;-.9106,2.2598,-.8093;-1.3859,2.1983,.874;-3.1282,-2.5818,-.0629;-2.2032,-1.9683,1.3256;.2134,.2098,-1.783;.631,-1.075,-.6611;-4.521,.9067,1.6567;-4.0947,-.7964,1.7801;-2.8633,.4481,2.0423;-5.0118,-1.2685,-.53;-5.5254,.4182,-.5953;-4.5496,-.2559,-1.9063;-2.0476,-.1598,-2.3544;-.2298,-3.4888,1.7403;1.7376,-.4227,1.5874;1.5075,2.2343,-1.7756;3.5581,.9443,2.5466;3.3259,3.6064,-.8198;.752,-4.4459,-2.2223;-1.2374,-2.7453,-2.1466; 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 CONF47 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 1992.9913587744 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 -0.0567142881 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.882992 0.000000 8.774228 2.800487 0.000000 9.147258 2.683669 1.353971 0.000000 8.842298 4.661563 2.204793 2.192205 0.000000 8.326577 1.445441 2.510638 3.081499 4.589766 0.000000 9.019993 2.483980 3.893653 4.538196 6.052883 1.571322 0.000000 6.782411 2.494457 3.135903 3.745700 4.779378 1.559512 2.470187 0.000000 8.278773 3.007373 4.898627 5.382658 6.906345 2.400906 1.544344 2.480119 0.000000 6.759134 3.243733 4.614630 5.147039 6.331934 2.476148 2.461229 1.557894 1.541146 0.000000 8.988507 2.343207 1.473621 2.484712 3.649627 1.531793 2.564928 2.601827 3.791712 3.821947 0.000000 6.073396 2.872702 3.279605 3.471064 4.308528 2.619190 3.851634 1.542072 3.697928 2.591617 3.415649 0.000000 9.139457 3.825172 4.354717 5.332647 6.428282 2.574431 1.542402 3.099132 2.523657 3.103343 2.944993 4.624700 0.000000 10.481816 2.852880 4.540134 4.960811 6.728874 2.591460 1.531097 3.851585 2.554549 3.825354 3.232547 5.053697 2.502065 0.000000 4.561284 4.354875 4.514727 4.791059 5.145862 3.949208 4.964005 2.532647 4.534595 3.101863 4.698065 1.512395 5.492859 6.307182 0.000000 8.594495 4.077997 1.333951 2.145972 1.336651 3.658134 5.003809 3.908938 5.961431 5.451876 2.555942 3.838071 5.196835 5.767517 4.752722 0.000000 4.025356 5.297600 4.762071 5.268719 5.067453 4.638161 5.640755 3.228472 5.404264 3.942430 5.047495 2.527447 5.830707 7.069268 1.400356 4.638196 0.000000 4.027426 5.109841 5.767548 5.883247 6.394704 4.896648 5.719936 3.499618 4.942205 3.528116 5.875808 2.538618 6.367642 7.003754 1.397710 6.095389 2.401367 0.000000 2.733416 6.632606 6.125695 6.624187 6.245628 5.960158 6.837227 4.485306 6.441600 4.917981 6.401413 3.816876 6.919075 8.306263 2.435417 5.891418 1.392440 2.787244 0.000000 2.733255 6.484103 6.945668 7.129486 7.375443 6.167212 6.904950 4.687709 6.056627 4.590381 7.081063 3.825987 7.382987 8.251787 2.434902 7.108363 2.786513 1.394908 2.425438 0.000000 9.160504 3.943642 2.162434 1.331388 1.333951 4.276977 5.781851 4.657718 6.566855 6.134099 3.576832 4.073236 6.459968 6.280707 5.136933 2.115945 5.409049 6.242070 6.662581 7.363418 0.000000 1.769035 7.121744 7.078039 7.428784 7.293782 6.599448 7.377227 5.070414 6.707455 5.172817 7.285817 4.304404 7.609118 8.817366 2.792250 7.003221 2.396357 2.396891 1.391762 1.389485 7.527829 0.000000 6.575464 3.348483 3.150505 4.068245 4.650494 2.143574 2.893307 1.092946 3.131289 2.171251 2.631182 2.140698 2.963082 4.350627 2.723215 3.625283 2.913054 3.873208 4.124140 4.858137 4.834552 4.940370 0.000000 8.651507 4.058391 5.849775 6.421175 7.884949 3.378209 2.192488 3.390039 1.092401 2.210481 4.639476 4.659496 2.664230 2.958664 5.311683 6.868761 6.087599 5.609351 6.995846 6.580826 7.610287 7.198625 3.845418 0.000000 8.687042 2.835640 5.229369 5.447705 7.192571 2.786171 2.172782 3.029390 1.095686 2.180250 4.253196 3.919906 3.455822 2.660824 4.849518 6.392366 5.915695 5.078929 6.965430 6.264558 6.655692 7.097499 3.899075 1.754751 0.000000 6.329999 3.599495 5.219054 5.532390 6.754821 3.213198 3.354681 2.204605 2.188115 1.091566 4.626526 2.607168 4.167793 4.551540 2.871309 6.042111 3.954251 2.874592 4.796485 3.945733 6.442442 4.773219 2.954772 2.787579 2.363371 0.000000 6.371840 4.233048 5.209282 5.920550 6.847548 3.243798 3.029597 2.187493 2.187713 1.091535 4.375718 3.238348 3.149311 4.463369 3.350811 5.879114 3.878067 3.749984 4.650839 4.544283 6.833513 4.926333 2.290517 2.404428 3.027197 1.750148 0.000000 10.064460 2.596818 2.072882 2.779294 4.140336 2.167536 2.786371 3.536266 4.200722 4.571830 1.090664 4.366589 3.201299 2.903925 5.722059 3.164556 6.131505 6.844259 7.489726 8.091181 3.926703 8.352897 3.657566 4.977578 4.542257 5.377376 5.173312 0.000000 8.821348 3.315455 2.047581 3.316289 3.924756 2.177031 2.853066 2.825536 4.077227 3.982145 1.086610 3.806720 2.639594 3.710846 4.847184 2.636051 4.928243 6.097484 6.198925 7.174227 4.194761 7.198216 2.425227 4.765864 4.762236 4.909683 4.269939 1.777625 0.000000 6.531580 2.620889 3.770261 3.611326 4.815857 2.884479 4.036598 2.168258 3.700395 2.824591 3.893409 1.092751 5.097240 5.027766 2.141612 4.511885 3.404467 2.633423 4.566715 4.020863 4.282862 4.790941 3.048394 4.705294 3.606709 2.532595 3.683939 4.681710 4.499696 0.000000 6.504277 2.999003 2.569844 2.679706 3.249193 2.842799 4.305452 2.177584 4.485927 3.531703 3.151374 1.092121 5.004846 5.394800 2.124737 2.936091 2.719240 3.299678 4.066013 4.480616 3.068752 4.765572 2.496879 5.486533 4.713795 3.676871 4.139894 4.093843 3.574511 1.756066 0.000000 9.671796 4.630526 5.431011 6.363239 7.519957 3.509864 2.162084 3.960338 2.746614 3.579509 4.000247 5.498143 1.093287 2.749197 6.272568 6.287087 6.639762 7.005793 7.630676 7.955570 7.523542 8.221077 3.874824 2.442605 3.645241 4.576807 3.479959 4.131253 3.707811 5.893433 5.986881 0.000000 9.845774 4.119515 4.135131 5.197452 6.166773 2.925358 2.197193 3.718716 3.491530 4.051802 2.724712 5.157452 1.093174 2.727639 6.118577 4.897469 6.339364 7.128675 7.477950 8.165767 6.281858 8.302231 3.459955 3.700673 4.316563 5.117002 4.138467 2.742062 2.271091 5.680524 5.326271 1.759989 0.000000 8.238703 4.193171 4.365761 5.450489 6.252135 2.792231 2.209683 2.768229 2.795036 2.817474 3.143548 4.263697 1.092662 3.478444 4.885262 5.000196 5.037284 5.797632 6.032328 6.687631 6.444988 6.772836 2.320610 2.944445 3.847693 3.902097 2.571125 3.699026 2.605488 4.914842 4.673117 1.762702 1.770284 0.000000 11.082701 3.180533 4.279725 4.752952 6.426692 2.903771 2.187597 4.339015 3.513763 4.617375 2.993770 5.505549 2.758386 1.094465 6.826375 5.454615 7.466367 7.671142 8.753315 8.932194 6.036071 9.398111 4.684969 3.936686 3.699844 5.417295 5.209365 2.343312 3.438204 5.573057 5.647641 3.123160 2.529966 3.765586 0.000000 10.991412 3.874389 5.572605 6.049820 7.772888 3.529130 2.158757 4.596686 2.811741 4.258449 4.203581 5.890544 2.722069 1.094128 7.030261 6.758558 7.779037 7.630357 8.940704 8.811992 7.366194 9.390656 5.033865 2.800169 2.943312 4.973276 4.739540 3.876817 4.519038 5.864101 6.335150 2.513781 3.027333 3.747602 1.764294 0.000000 10.649355 2.526564 4.722689 4.842927 6.822016 2.833029 2.185761 4.092846 2.804951 4.054583 3.636937 5.043099 3.472135 1.091370 6.366653 6.030386 7.293077 6.943994 8.548599 8.251668 6.171399 8.955658 4.803482 3.351378 2.469829 4.557925 4.874667 3.290596 4.345394 4.787322 5.390673 3.748017 3.753498 4.350918 1.770072 1.767809 0.000000 8.680226 0.964916 3.680218 3.473716 5.421857 2.002912 2.696114 2.642136 2.710094 2.978543 3.216184 2.900716 4.167013 3.062963 4.264509 4.903377 5.386989 4.767153 6.642161 6.146989 4.648239 6.945164 3.661609 3.750398 2.249801 3.087841 4.052276 3.504918 4.103241 2.361269 3.298438 4.831559 4.657230 4.512796 3.652945 3.939884 2.543556 0.000000 8.502036 4.767527 2.114740 3.178618 2.161130 4.049131 5.208405 4.153715 6.195593 5.631923 2.881805 4.291950 5.081714 6.080759 5.001042 1.078774 4.624476 6.392824 5.774196 7.282769 3.167498 7.001315 3.589749 6.995439 6.784539 6.325383 5.867758 3.532034 2.525588 5.127349 3.511954 6.143565 4.710516 4.746226 5.740429 6.983068 6.512294 5.581504 0.000000 4.872977 5.190723 4.122905 4.802073 4.328106 4.402961 5.474831 3.194206 5.533905 4.205122 4.491187 2.726522 5.507248 6.876482 2.155313 3.802777 1.085381 3.388801 2.139601 3.871844 4.878224 3.376788 2.619397 6.242161 6.138844 4.466867 4.139440 5.573294 4.241166 3.752677 2.589560 6.398703 5.847476 4.704668 7.124186 7.630361 7.194621 5.471267 3.646229 0.000000 4.874163 4.844838 5.995181 5.944120 6.778174 4.879430 5.621332 3.670729 4.700272 3.486953 6.030175 2.746716 6.484730 6.757392 2.152825 6.514245 3.388829 1.084603 3.871791 2.140956 6.416185 3.375957 4.303008 5.383089 4.610579 2.604084 3.923346 6.900521 6.406817 2.402702 3.600244 7.062964 7.294643 6.072017 7.504793 7.358767 6.550251 4.324966 6.937787 4.292082 0.000000 2.870868 7.428059 6.588900 7.190560 6.518388 6.652460 7.514107 5.235373 7.237434 5.743346 6.909098 4.683767 7.415884 9.000908 3.417360 6.163363 2.157058 3.870277 1.083048 3.405057 7.121058 2.153917 4.693097 7.745750 7.848241 5.741216 5.367784 7.996914 6.570189 5.520113 4.789091 8.128132 7.885656 6.460288 9.370513 9.625925 9.327583 7.527495 5.886541 2.470467 4.954803 0.000000 2.873072 7.190016 7.898417 8.000009 8.351613 6.976820 7.620617 5.538737 6.619668 5.238429 7.996518 4.695549 8.167808 8.909158 3.415827 8.124316 3.869597 2.158117 3.406029 1.083088 8.253251 2.152789 5.804082 7.069185 6.717814 4.445317 5.201159 8.973412 8.139438 4.706561 5.404038 8.659976 9.011600 7.514768 9.662597 9.410585 8.838579 6.738966 8.339014 4.954915 2.470377 4.298065 0.000000 9.586735 4.530584 3.194119 2.116916 2.160337 5.104526 6.608909 5.463497 7.299416 6.872056 4.548730 4.688143 7.411734 7.012726 5.689469 3.168392 6.047486 6.651078 7.233748 7.752263 1.078788 7.992431 5.749253 8.370339 7.259285 7.051761 7.635626 4.815975 5.240120 4.707307 3.716817 8.455909 7.268361 7.430238 6.795727 8.106258 6.764801 5.121151 4.193017 5.627669 6.737590 7.724696 8.569219 0.000000 9.380300 2.010800 2.052788 1.023229 3.194171 2.856417 4.214170 3.689615 4.951859 4.895473 2.677686 3.457097 5.258788 4.460997 4.893411 3.101776 5.613657 5.821834 6.976445 7.148756 2.162518 7.629716 4.258693 6.008728 4.834559 5.190999 5.795300 2.818457 3.686823 3.312086 2.913330 6.211697 5.232794 5.512590 4.363592 5.549820 4.150316 2.717425 4.083663 5.309250 5.698085 7.657489 7.932730 2.618320 0.000000 C17H23ClN3O(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s4;/rC:-6.1647,-.147,.4324;2.5216,-.2982,-1.4201;2.3865,1.8186,.4084;2.5511,2.3214,-.8379;1.6914,3.911,.403;2.1325,-.6331,-.0689;2.6482,-2.0652,.3211;.5841,-.7279,.0911;1.5838,-2.9521,-.3611;.2394,-2.2267,-.1575;2.7969,.4535,.7821;-.2283,.2428,-.7896;2.6076,-2.2856,1.8471;4.0623,-2.3586,-.1873;-1.7116,.1595,-.5061;1.874,2.8102,1.1389;-2.2418,.7261,.6596;-2.5841,-.4984,-1.3775;-3.5995,.6386,.9559;-3.9476,-.5987,-1.101;2.1104,3.5776,-.8188;-4.4378,-.0286,.0676;.3644,-.4858,1.134;1.589,-3.9653,.0473;1.8109,-3.0433,-1.4291;-.4113,-2.3472,-1.0256;-.3038,-2.6328,.6977;3.8814,.408,.6765;2.5307,.3528,1.8308;-.0449,.0213,-1.8439;.0953,1.2718,-.6189;2.8195,-3.3365,2.0615;3.3655,-1.6909,2.3639;1.634,-2.0511,2.2842;4.8063,-1.7091,.2844;4.3299,-3.392,.0529;4.1387,-2.2336,-1.2688;2.1174,-.9037,-2.0534;1.6538,2.6941,2.1885;-1.5868,1.2484,1.3498;-2.2008,-.9407,-2.2907;-3.9986,1.0837,1.859;-4.613,-1.1105,-1.7853;2.1078,4.205,-1.6964;2.8087,1.6842,-1.596; 0.3814951 0.1459906 0.1179350 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= 1.23D-06 NBF= 1073 NBsUse= 1069 1.00D-06 EigRej= 8.67D-07 NBFU= 1069 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1186 1186 1186 1186 1186 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1361.51739594586 -1361.57437605011 -0.056980104249 -1361.57433832315 0.000037726965 -1361.57464778843 -0.000309465278 -1361.57467660798 -0.000028819549 -1361.57468046576 -0.000003857785 -1361.57468079264 -0.000000326881 -1361.57468080796 -0.000000015319 -1361.57468081130 -0.000000003338 -1361.57468081178 -0.000000000477 -1361.57468081161 0.000000000168 -1361.57468081177 -0.000000000162 -1361.57468081 12 1.356047696404e+03 -7.151272723884e+03 2.440721655669e+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. PT33743.800S 2024-12-24T06:12:00.000 -101.56035 -19.15304 -14.47192 -14.45860 -14.36502 -10.29907 -10.29714 -10.25805 -10.25140 -10.24323 -10.19554 -10.19540 -10.19245 -10.19180 -10.18906 -10.18825 -10.18750 -10.18262 -10.16867 -10.16834 -10.16421 -10.16029 -9.47503 -7.23874 -7.23034 -7.23001 -1.16562 -1.05499 -0.97303 -0.93096 -0.89908 -0.86351 -0.84897 -0.79790 -0.79457 -0.76615 -0.75559 -0.71701 -0.71291 -0.69435 -0.69065 -0.68281 -0.64735 -0.63039 -0.61852 -0.59704 -0.58677 -0.56649 -0.55321 -0.53921 -0.52191 -0.51825 -0.50888 -0.48895 -0.48791 -0.48381 -0.47205 -0.46690 -0.45836 -0.44353 -0.43968 -0.42969 -0.42665 -0.42458 -0.41711 -0.40430 -0.39651 -0.39268 -0.38352 -0.37692 -0.37114 -0.36288 -0.35929 -0.35711 -0.34968 -0.34901 -0.34033 -0.33613 -0.32945 -0.32614 -0.32489 -0.31819 -0.29641 -0.27493 -0.25263 -0.07489 -0.03437 -0.03060 -0.02040 -0.01464 -0.00023 0.00143 0.00318 0.00370 0.01590 0.02099 0.02322 0.02509 0.03035 0.03334 0.03822 0.04200 0.04357 0.04727 0.05003 0.05485 0.05613 0.05851 0.06489 0.06661 0.06838 0.07210 0.07681 0.07815 0.08604 0.08987 0.09304 0.09705 0.10007 0.10259 0.10567 0.11171 0.11264 0.11439 0.11520 0.12076 0.12233 0.12309 0.12436 0.12688 0.13238 0.13527 0.13601 0.13985 0.14045 0.14535 0.14829 0.15447 0.15480 0.15578 0.15708 0.16219 0.16510 0.16568 0.16660 0.17176 0.17454 0.17640 0.17776 0.18276 0.18431 0.18862 0.18932 0.19103 0.19453 0.19712 0.19819 0.20159 0.20441 0.20698 0.21041 0.21102 0.21251 0.21444 0.21626 0.22134 0.22356 0.22389 0.22987 0.23223 0.23459 0.23525 0.23737 0.23934 0.24185 0.24330 0.24786 0.25170 0.25231 0.25271 0.25872 0.26011 0.26460 0.26873 0.27198 0.27689 0.27779 0.28117 0.28317 0.28467 0.28869 0.28943 0.29421 0.29496 0.29856 0.30376 0.30592 0.30859 0.31285 0.31590 0.31793 0.32031 0.32535 0.32710 0.33114 0.34151 0.34486 0.34827 0.35250 0.35546 0.35879 0.36117 0.36469 0.37357 0.37706 0.37777 0.38150 0.38702 0.38968 0.39190 0.39338 0.39747 0.40266 0.40335 0.40965 0.41372 0.41795 0.42280 0.42465 0.42714 0.42933 0.43472 0.43585 0.44034 0.44224 0.44485 0.45119 0.45821 0.46188 0.46419 0.46970 0.47370 0.47613 0.48283 0.48668 0.48975 0.49578 0.50338 0.50647 0.50793 0.51243 0.51694 0.52088 0.52711 0.53179 0.53485 0.53871 0.53993 0.54423 0.54597 0.54996 0.55562 0.55698 0.55911 0.56187 0.56572 0.56890 0.57305 0.57606 0.58018 0.58260 0.58511 0.58735 0.58824 0.59113 0.59562 0.59814 0.60071 0.60388 0.60443 0.60796 0.61199 0.61562 0.61888 0.62289 0.62581 0.62666 0.63423 0.63784 0.64247 0.64593 0.64854 0.64992 0.65242 0.65740 0.65956 0.66468 0.66879 0.67229 0.67933 0.68102 0.68488 0.69021 0.69651 0.69984 0.70572 0.70910 0.71135 0.71471 0.71809 0.72332 0.72485 0.73036 0.73326 0.74044 0.74257 0.74974 0.75173 0.75460 0.76398 0.76647 0.77464 0.77648 0.77963 0.78716 0.79287 0.79578 0.80152 0.80477 0.81229 0.82176 0.82418 0.82953 0.83180 0.83551 0.84187 0.84210 0.84449 0.85997 0.86669 0.86996 0.87170 0.87951 0.88475 0.89764 0.90001 0.90459 0.91134 0.91637 0.92446 0.92738 0.93021 0.93823 0.94461 0.95148 0.95753 0.96669 0.97071 0.97582 0.98120 0.98301 0.99203 0.99302 1.00652 1.01169 1.01253 1.01817 1.01958 1.03369 1.03771 1.04413 1.04571 1.05305 1.06140 1.06246 1.07117 1.07591 1.08120 1.08783 1.09209 1.09520 1.09888 1.10577 1.10675 1.11509 1.11867 1.12173 1.12216 1.12867 1.13077 1.13338 1.14284 1.14549 1.14834 1.15229 1.15622 1.16489 1.16892 1.17360 1.17891 1.18004 1.18748 1.19162 1.19275 1.19743 1.20014 1.20295 1.20762 1.21302 1.21526 1.22413 1.22964 1.23353 1.23934 1.24019 1.24526 1.25194 1.25400 1.25947 1.26130 1.26799 1.27352 1.27441 1.27845 1.28538 1.29047 1.29561 1.29845 1.30421 1.31203 1.31602 1.31772 1.32074 1.32806 1.33182 1.33580 1.33930 1.35191 1.35739 1.36014 1.36596 1.36937 1.37592 1.37716 1.38641 1.39207 1.39685 1.40507 1.40873 1.41068 1.41445 1.42147 1.42817 1.43250 1.43661 1.43845 1.44483 1.44940 1.45396 1.46209 1.46472 1.46758 1.47174 1.48122 1.48318 1.48792 1.49823 1.50125 1.50691 1.51111 1.51363 1.51910 1.52594 1.53020 1.53088 1.53400 1.54457 1.55506 1.56007 1.56445 1.57237 1.57822 1.58118 1.59121 1.59408 1.60461 1.60849 1.61528 1.61845 1.62785 1.63086 1.63867 1.64324 1.65362 1.66012 1.66388 1.67299 1.67733 1.68652 1.68826 1.70131 1.71045 1.71213 1.71651 1.72269 1.72829 1.73496 1.74788 1.75555 1.75785 1.76512 1.77897 1.79234 1.80001 1.80766 1.81041 1.81964 1.82201 1.83268 1.84471 1.85783 1.86418 1.86631 1.87562 1.88445 1.88854 1.89697 1.90428 1.91196 1.92108 1.92999 1.93233 1.93809 1.94657 1.95737 1.96366 1.96503 1.97965 1.98349 1.98767 2.00060 2.00329 2.01303 2.02193 2.02705 2.03866 2.04187 2.05827 2.05960 2.06186 2.08643 2.09028 2.09473 2.10156 2.10644 2.10868 2.11066 2.12105 2.12767 2.13570 2.13926 2.14813 2.15410 2.16196 2.17008 2.17523 2.18288 2.19495 2.20300 2.20870 2.21619 2.22727 2.23119 2.24001 2.25336 2.26600 2.27226 2.28362 2.29066 2.31711 2.32579 2.33155 2.33976 2.34137 2.35723 2.36375 2.37041 2.37627 2.38043 2.38319 2.39279 2.41185 2.41611 2.42600 2.44100 2.44944 2.45468 2.47344 2.48492 2.49045 2.49750 2.50328 2.51395 2.52389 2.53679 2.54753 2.55517 2.55885 2.57515 2.58634 2.61016 2.61813 2.63394 2.64883 2.66124 2.67016 2.67717 2.69323 2.70540 2.73325 2.75930 2.77504 2.78149 2.78765 2.80195 2.80418 2.80609 2.81771 2.82316 2.83426 2.84988 2.85346 2.85947 2.86650 2.87448 2.88156 2.88792 2.89122 2.89931 2.90610 2.90751 2.91566 2.92099 2.93091 2.93243 2.94036 2.95023 2.95098 2.95745 2.96426 2.97187 2.98215 2.98829 3.00798 3.01331 3.01970 3.02535 3.03466 3.03610 3.04586 3.05707 3.06089 3.07492 3.07759 3.08571 3.09397 3.10134 3.10367 3.11996 3.13329 3.13581 3.14851 3.15457 3.15623 3.16612 3.17284 3.18433 3.18787 3.19406 3.19814 3.20498 3.21116 3.22146 3.23902 3.24272 3.24817 3.25458 3.26088 3.27373 3.27680 3.28160 3.28701 3.29033 3.30084 3.30426 3.31239 3.31454 3.32171 3.32676 3.32896 3.33128 3.33628 3.35666 3.36011 3.36669 3.37845 3.38537 3.38944 3.40015 3.40888 3.42068 3.42209 3.43280 3.43500 3.44369 3.45777 3.46562 3.47453 3.47942 3.49343 3.50582 3.51044 3.52503 3.53669 3.53975 3.54725 3.55055 3.55989 3.57260 3.58154 3.58680 3.59155 3.59797 3.61015 3.62046 3.62788 3.63898 3.64427 3.64794 3.65808 3.67884 3.68440 3.69102 3.70394 3.70556 3.71265 3.73037 3.73600 3.74876 3.76721 3.77166 3.77631 3.79568 3.80282 3.80995 3.81412 3.82421 3.83853 3.84656 3.85190 3.86468 3.87630 3.89313 3.90170 3.91103 3.91669 3.92263 3.93358 3.93794 3.95263 3.96837 3.97172 3.97885 3.99333 3.99388 4.00114 4.01035 4.01243 4.01970 4.02934 4.04433 4.05780 4.06720 4.07577 4.09354 4.09540 4.12230 4.12456 4.13552 4.14977 4.16243 4.16861 4.17269 4.18203 4.19765 4.20822 4.22281 4.23118 4.23908 4.25138 4.26563 4.27241 4.28041 4.29539 4.31115 4.32098 4.32661 4.33268 4.34437 4.35229 4.36217 4.36977 4.37201 4.37700 4.39429 4.39844 4.40479 4.40784 4.41749 4.42995 4.43519 4.43809 4.45239 4.45562 4.46416 4.47177 4.47763 4.48119 4.49385 4.50583 4.51101 4.52285 4.52613 4.54602 4.54886 4.55061 4.56137 4.56459 4.57713 4.58693 4.60186 4.60992 4.61546 4.62755 4.63078 4.64602 4.66089 4.67196 4.67904 4.68871 4.69793 4.71238 4.72238 4.73745 4.74621 4.75930 4.77303 4.78290 4.79346 4.81157 4.83259 4.83678 4.83733 4.84443 4.85729 4.86114 4.87006 4.88361 4.90195 4.91199 4.91743 4.92398 4.93647 4.94992 4.97309 4.97880 4.98733 5.00756 5.05256 5.05475 5.08314 5.10477 5.11084 5.15187 5.15912 5.17538 5.19251 5.20581 5.22854 5.24051 5.26200 5.28048 5.32793 5.35778 5.37102 5.40332 5.41564 5.41736 5.43558 5.43904 5.49491 5.52509 5.55245 5.56288 5.59220 5.61582 5.65785 5.67510 5.69415 5.70624 5.72541 5.77695 5.80623 5.82087 5.83410 5.83685 5.85885 5.86171 5.86813 5.87697 5.89063 5.91303 5.92534 5.93462 5.94692 5.95061 5.96737 6.02800 6.04536 6.18278 6.21346 6.26139 6.34271 6.49103 6.58013 6.58421 6.70595 7.08368 7.11787 7.13645 7.15037 7.18474 7.19133 7.20793 7.21876 7.23180 7.24232 7.25168 7.26773 7.27171 7.29125 7.29898 7.30666 7.33319 7.34340 7.34820 7.35731 7.37341 7.37709 7.39429 7.40087 7.40967 7.42475 7.43257 7.45342 7.46767 7.47389 7.51681 7.51825 7.55702 7.56319 7.58877 7.60412 7.61626 7.62612 7.65743 7.67257 7.70705 7.71105 7.74059 7.74699 7.81381 7.81712 7.82674 7.84228 7.85846 7.87439 7.87813 7.89185 7.90371 7.90950 7.92726 7.94697 7.96151 7.97038 7.98187 8.01542 8.02811 8.05055 8.07090 8.11908 8.14886 8.15494 8.21497 8.24120 8.27571 8.28803 8.31961 8.33981 8.36369 8.38835 8.42862 8.44908 8.49775 8.53756 8.61630 8.69447 8.76725 8.77761 8.82038 8.88456 9.27632 9.36602 10.01929 10.10770 10.40224 10.43459 10.50498 10.52917 10.57199 10.62407 10.72448 10.82816 10.84896 10.96943 11.08382 11.27070 11.49792 12.27017 14.53981 14.56193 14.61438 14.90718 15.11663 24.00344 24.32369 24.39402 24.43040 24.45050 24.46085 24.48553 24.53109 24.57921 24.61058 24.94153 24.95254 24.95550 25.13329 25.35715 25.39581 25.77646 26.02934 27.05156 28.08196 36.11809 36.17343 36.31356 50.33387 216.02993 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 -0.341902 -0.758383 -0.286947 -0.385319 -0.888621 0.870277 -0.326967 -0.278421 -0.297037 -0.254867 0.297189 -0.236961 -0.541533 -0.317110 0.735645 0.419110 -0.298797 -0.335110 -0.767279 -0.786300 0.659337 0.953856 0.126630 0.144547 0.158791 0.161864 0.160381 0.166522 0.201740 0.126428 0.241645 0.161432 0.171316 0.161998 0.151637 0.153389 0.154794 0.270502 0.261570 0.170881 0.155565 0.160163 0.163983 0.240626 0.299733 1.00000 13.8409 3.8991 -1.3816 14.4458 -128.5753 -120.8201 -115.9888 13.7068 1.0093 -1.7329 -6.7806 0.9747 5.8059 13.7068 1.0093 -1.7329 209.6529 9.8527 -15.6820 62.1401 37.3353 -12.1547 29.7138 28.3537 -38.2003 -30.3333 -8659.1730 -3018.4565 -759.4542 158.3752 58.9347 94.3723 -192.9310 -44.0065 33.9147 -1744.4353 -1390.2826 -528.7261 3.6371 -87.7583 75.9077 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON07 APULGAR 2024-12-24T00:00:00.000 0 Single Point metconazole_cis CONF47 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.5746808 RMSD=2.600e-09 Dipole=-3.5447514,-4.136232,-1.6209835 Quadrupole=-12.039294,8.0613687,3.9779253,1.4987517,-3.3525487,1.412534 PG=C01 [X(C17H23Cl1N3O1)] 0 4.8410502046 3.3341659792 1.6059922513 0 -2.1267882342 -0.9690452939 -1.8348145599 0 -1.0817525973 -2.9088688235 -0.1063152055 0 -0.7723442023 -3.2411422082 -1.3818925611 0 0.6522240559 -4.2701976374 -0.0713923511 0 -2.1725653244 -0.669646798 -0.4214619026 0 -3.4433731498 0.1866481553 -0.0738114993 0 -0.975629719 0.2222673408 0.0301047245 0 -2.9722208864 1.5926219036 -0.5053803734 0 -1.4926464864 1.6873806631 -0.0846522182 0 -2.226721097 -2.0491387792 0.2422096174 0 0.3473061591 -0.0222464262 -0.7235786664 0 -3.734730789 0.1784767895 1.4408002617 0 -4.6996804428 -0.2618982217 -0.8253135677 0 1.4808143984 0.8076812743 -0.1634723159 0 -0.206907129 -3.5575659857 0.6639209674 0 2.0763835706 0.4606568858 1.0554898841 0 1.9468274095 1.9463806227 -0.8266375305 0 3.1028358848 1.2246230346 1.6047075001 0 2.9735389442 2.7268450075 -0.295124759 0 0.2849407485 -4.048917474 -1.3345486062 0 3.5377849231 2.3549085055 0.918942031 0 -0.7989469157 -0.0057426962 1.0842985777 0 -3.5936785309 2.3739454963 -0.0619115321 0 -3.0677855206 1.6948738134 -1.5920905159 0 -0.910575063 2.2597961102 -0.8092559883 0 -1.3858528629 2.1982950498 0.8739982864 0 -3.1282119699 -2.5818209156 -0.0629316219 0 -2.2032041348 -1.9682877318 1.3255519381 0 0.2134450216 0.2098028541 -1.7829834439 0 0.6309576148 -1.0750361554 -0.6610927392 0 -4.5210385573 0.906749316 1.6567087732 0 -4.0947059449 -0.7963556166 1.780137823 0 -2.8632858613 0.4481496356 2.0422736776 0 -5.0118466603 -1.2684712558 -0.5299892276 0 -5.5253502882 0.4181749746 -0.5953450589 0 -4.5495729502 -0.2559305094 -1.9062950049 0 -2.0476394367 -0.1598081273 -2.3543653117 0 -0.2297539383 -3.4888486512 1.740261661 0 1.7376382807 -0.4227471858 1.5873730688 0 1.5074565827 2.2342666053 -1.7755515235 0 3.5581478024 0.9443236828 2.5465762001 0 3.3258568985 3.6064110092 -0.8198301789 0 0.7520036898 -4.445917498 -2.2222576157 0 -1.2374174655 -2.7453044012 -2.1466468004