Gaussian 16 GINC-CIBELES07 PAULAPLA Optimization metconazole_cis CONF37 octanol EM64L-G16RevC.01 26-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 44 44 85 85 624 (5D, 7F) 6-311+G(d,p) 126 126 C1[X(C17H22ClN3O)] C1[X(C17H22ClN3O)] 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 0 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:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2587707/Gau-16550.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2587707/" chk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_cis/octanol/CONF37/o #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 CONF37 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 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 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 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 -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 1 2 2 3 3 3 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 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 1.7345 1.4122 0.9625 1.3353 1.447 1.3351 1.3102 1.3132 1.3461 1.5547 1.5584 1.5345 1.5322 1.5332 1.5249 1.5469 1.535 1.0932 1.5269 1.0922 1.0929 1.0914 1.091 1.0912 1.0873 1.5035 1.093 1.0938 1.0917 1.0916 1.0917 1.0928 1.0924 1.0892 1.3941 1.3909 1.0789 1.3852 1.084 1.3885 1.0834 1.3871 1.0818 1.384 1.0817 1.0791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 11 3 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 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 38 11 16 16 21 21 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 20 110.3055 121.5586 109.6655 128.7621 102.8115 102.584 106.5073 111.9792 109.1391 104.0699 111.333 113.5237 101.2786 111.3635 113.8373 109.5113 112.1942 108.5006 105.7487 114.4122 107.804 111.9348 109.4109 107.4048 104.6391 112.0533 109.844 112.958 110.4589 106.9188 105.7091 112.0629 110.515 111.6827 110.8531 106.1064 113.5623 107.3898 106.5951 109.8436 111.56 107.6179 112.2348 109.8481 111.1122 108.9473 107.5928 106.9275 109.5377 112.1799 113.7101 106.6411 107.0044 107.4028 112.3893 109.7507 112.5753 106.7176 107.8712 107.2405 120.3182 121.5436 118.1382 110.1738 123.0779 126.7392 121.3516 119.6401 119.0065 121.4044 119.8317 118.7608 119.132 120.2254 120.6418 119.0756 120.1611 120.7627 114.7649 121.7657 123.4688 119.5121 119.5898 120.8975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 38 38 11 16 4 4 4 16 16 16 4 4 11 11 3 3 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 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 11 11 11 11 11 11 16 16 16 16 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 21 6 28 29 6 28 29 5 39 5 39 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 19 161.7799 48.6363 -77.9237 -178.9264 -0.1673 91.9414 -146.414 -31.3086 -86.56 35.0846 150.19 0.1719 179.138 178.8158 -2.2181 0.1139 -179.6318 -0.0938 -179.0127 -0.0153 179.7255 -79.3958 164.2635 41.2163 39.0746 -77.2661 159.6867 161.7325 45.3917 -77.6554 93.2567 -30.4006 -149.7918 -21.3909 -145.0482 95.5606 -142.5977 93.7449 -25.6463 60.1598 -60.1065 -179.3534 177.4452 57.1789 -62.068 -65.5124 174.2213 54.9744 -42.6232 -165.3603 75.9536 75.0711 -47.666 -166.3521 -164.3884 72.8745 -45.8116 167.6746 -74.1076 48.0202 56.4878 174.7056 -63.1666 -66.2752 51.9426 174.0704 59.9399 178.525 -62.1136 174.2192 -67.1957 52.1658 -64.657 53.9281 173.2895 -4.7764 -126.6552 115.228 120.428 -1.4508 -119.5676 -120.6383 117.4829 -0.6338 -169.2999 69.3342 -48.778 70.4279 -50.9379 -169.0501 -49.6848 -171.0507 70.8371 29.7252 151.8483 -90.0571 151.8726 -86.0043 32.0903 -88.4337 33.6893 151.7839 73.0919 -106.9458 -165.0271 14.9352 -49.4453 130.517 179.6667 0.1675 -0.2968 -179.796 -179.7808 -0.4258 0.1823 179.5372 0.1705 -179.5064 179.6727 -0.0042 0.0557 179.7516 -179.306 0.3899 -179.636 0.0778 0.0395 179.7533 179.5248 -0.1888 -0.1692 -179.8828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 646 A 624 A 985 646 1987.7986894249 44 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= 624 RedAO= T EigKep= 1.05D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 7.79D-07 NBFU= 622 Berny optimization. local minimum Step number 10 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00326 0.00375 0.00427 0.00615 0.00652 0.00749 0.01019 0.01392 0.01599 0.01809 0.02192 0.02222 0.02228 0.02249 0.02265 0.02272 0.02276 0.02281 0.02291 0.02503 0.02624 0.02634 0.02702 0.03897 0.04038 0.04158 0.04306 0.04551 0.04684 0.04949 0.05082 0.05207 0.05333 0.05359 0.05410 0.05503 0.05617 0.05670 0.05706 0.05967 0.06183 0.06813 0.06952 0.07165 0.07295 0.09240 0.09338 0.09840 0.10066 0.11308 0.12816 0.12891 0.13940 0.15370 0.15857 0.15922 0.15962 0.16000 0.16000 0.16000 0.16000 0.16002 0.16012 0.16019 0.16059 0.16114 0.16518 0.17436 0.18987 0.19906 0.22010 0.22072 0.23228 0.23392 0.24433 0.24812 0.24998 0.25078 0.26220 0.26658 0.27637 0.27974 0.28460 0.28657 0.29071 0.29341 0.29961 0.31139 0.32890 0.34050 0.34422 0.34478 0.34485 0.34503 0.34546 0.34575 0.34611 0.34637 0.34679 0.34687 0.34697 0.34866 0.35032 0.35450 0.35562 0.35653 0.35783 0.35830 0.36128 0.36151 0.37860 0.39832 0.41684 0.43128 0.43318 0.47066 0.47661 0.48027 0.49372 0.50018 0.53080 0.54997 0.55581 0.59847 0.62840 -5.76590196e-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 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 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 3.34646 2.72276 1.82191 2.57028 2.76034 2.54191 2.49955 2.50879 2.57100 2.96305 2.95449 2.91073 2.91591 2.91564 2.89624 2.94293 2.91762 2.06392 2.90632 2.06625 2.06665 2.06366 2.06447 2.06059 2.05415 2.85639 2.06637 2.06659 2.06698 2.06592 2.06494 2.06871 2.06887 2.06150 2.64759 2.64106 2.03872 2.63099 2.05005 2.63723 2.04987 2.63034 2.04686 2.62499 2.04674 2.03995 1.91586 2.12023 1.90950 2.25236 1.79582 1.79587 1.85109 1.94676 1.89755 1.81973 1.95180 1.99153 1.76103 1.94701 1.98207 1.91477 1.95946 1.89676 1.84313 2.00280 1.86552 1.96595 1.91017 1.87294 1.83474 1.94994 1.90461 1.97380 1.92302 1.87734 1.84745 1.94749 1.92370 1.94902 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0.00005 0.00013 0.00016 0.00011 0.00012 0.00007 0.00009 0.00013 0.00008 0.00010 0.00004 -0.00002 0.00000 -0.00010 -0.00009 -0.00007 -0.00005 -0.00004 -0.00003 -0.00004 -0.00003 -0.00002 0.00022 0.00023 0.00023 0.00024 0.00033 0.00034 0.00006 0.00005 0.00004 0.00004 -0.00005 -0.00013 -0.00003 -0.00012 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00004 0.00008 0.00004 -0.00003 -0.00002 -0.00004 -0.00003 0.00004 0.00003 0.00008 0.00007 3.34640 2.72267 1.82191 2.57024 2.76037 2.54191 2.49956 2.50875 2.57098 2.96308 2.95452 2.91075 2.91592 2.91566 2.89625 2.94293 2.91763 2.06392 2.90631 2.06623 2.06664 2.06364 2.06446 2.06057 2.05414 2.85640 2.06635 2.06657 2.06696 2.06591 2.06491 2.06871 2.06884 2.06149 2.64757 2.64105 2.03873 2.63098 2.05005 2.63721 2.04986 2.63032 2.04686 2.62498 2.04674 2.03994 1.91589 2.12027 1.90954 2.25228 1.79578 1.79587 1.85112 1.94672 1.89758 1.81975 1.95177 1.99153 1.76100 1.94703 1.98202 1.91484 1.95947 1.89674 1.84311 2.00271 1.86551 1.96605 1.91021 1.87292 1.83479 1.94995 1.90457 1.97378 1.92296 1.87739 1.84746 1.94751 1.92368 1.94897 1.93562 1.86193 1.98574 1.87433 1.85435 1.90529 1.93946 1.90187 1.95667 1.90809 1.92450 1.90777 1.89113 1.87374 1.90426 1.95103 1.97055 1.87230 1.87733 1.88445 1.94878 1.91150 1.95149 1.87533 1.88871 1.88538 2.09799 2.12080 2.06422 1.92452 2.14235 2.21629 2.11764 2.08482 2.08072 2.11803 2.08954 2.07561 2.07381 2.10634 2.10303 2.07330 2.10546 2.10442 1.99906 2.12711 2.15701 2.08111 2.08271 2.11936 2.89335 0.92271 -1.28835 -3.09646 -0.00094 1.63052 -2.54215 -0.50898 -1.45511 0.65541 2.68858 -0.00038 3.13340 3.09061 -0.05880 0.00200 -3.13735 0.00149 -3.13188 -0.00223 3.13708 -1.36411 2.88667 0.73604 0.69302 -1.33938 2.79318 2.85314 0.82074 -1.32989 1.58244 -0.59354 -2.66764 -0.40779 -2.58377 1.62531 -2.54198 1.56522 -0.50887 1.10565 -0.98745 -3.08554 -3.13948 1.05061 -1.04748 -1.07939 3.11069 1.01260 -0.72678 -2.87397 1.33546 1.32928 -0.81790 -2.89165 -2.84294 1.29306 -0.78069 2.94224 -1.27304 0.85586 1.00587 3.07378 -1.08050 -1.14254 0.92537 3.05428 1.09842 -3.10981 -1.02061 3.08232 -1.12591 0.96329 -1.07952 0.99544 3.08464 -0.04053 -2.16416 2.05366 2.15816 0.03453 -2.03084 -2.04303 2.11653 0.05115 -2.95797 1.20682 -0.84930 1.21550 -0.90290 -2.95902 -0.88803 -3.00643 1.22063 0.48426 2.60694 -1.60210 2.61607 -1.54443 0.52972 -1.56553 0.55715 2.63130 1.27103 -1.85032 -2.89357 0.26826 -0.85681 2.30502 -3.12096 0.02331 0.00104 -3.13788 3.11950 -0.02480 -0.00224 3.13665 0.00167 -3.13785 3.14060 0.00108 0.00068 3.14150 -3.13823 0.00259 3.14099 -0.00331 -0.00267 3.13621 3.14104 0.00216 0.00022 -3.13867 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000006 0.000669 0.000185 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.829739e-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 1 2 2 3 3 3 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 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 1.7709 1.4408 0.9641 1.3601 1.4607 1.3451 1.3227 1.3276 1.3605 1.568 1.5635 1.5403 1.543 1.5429 1.5326 1.5573 1.5439 1.0922 1.538 1.0934 1.0936 1.092 1.0925 1.0904 1.087 1.5115 1.0935 1.0936 1.0938 1.0932 1.0927 1.0947 1.0948 1.0909 1.401 1.3976 1.0788 1.3923 1.0848 1.3956 1.0847 1.3919 1.0832 1.3891 1.0831 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 4 4 11 3 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 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 38 11 16 16 21 21 7 8 11 8 11 11 9 13 14 13 14 14 10 12 23 12 23 23 10 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 5 39 39 19 40 40 20 41 41 22 42 42 22 43 43 5 44 44 19 20 20 109.7709 121.4801 109.4064 129.0506 102.8929 102.8956 106.0598 111.5411 108.7217 104.2627 111.8302 114.1063 100.8998 111.5554 113.5644 109.7084 112.2688 108.6762 105.6037 114.7518 106.8866 112.6405 109.4449 107.3116 105.1231 111.7233 109.1261 113.0903 110.1809 107.5638 105.8509 111.5827 110.2198 111.6708 110.9033 106.6787 113.7743 107.3933 106.246 109.1672 111.1255 108.963 112.1086 109.3271 110.2717 109.3036 108.3527 107.3548 109.1068 111.7883 112.9032 107.2743 107.5624 107.9704 111.659 109.5211 111.8123 107.4478 108.2145 108.023 120.207 121.5109 118.2723 110.268 122.7488 126.9816 121.3311 119.4533 119.2154 121.3536 119.7226 118.9236 118.8202 120.6831 120.4966 118.7911 120.6324 120.5765 114.537 121.8753 123.5875 119.2376 119.3308 121.4314 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 38 38 11 16 4 4 4 16 16 16 4 4 11 11 3 3 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 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 11 11 11 11 11 11 16 16 16 16 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 21 6 28 29 6 28 29 5 39 5 39 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 1 165.7699 52.8615 -73.8231 -177.4036 -0.042 93.414 -145.6585 -29.1729 -83.3811 37.5465 154.032 -0.0322 179.5279 177.0702 -3.3697 0.1042 -179.7595 0.0891 -179.4477 -0.1235 179.7375 -78.1595 165.3966 42.1726 39.7069 -76.7371 160.039 163.473 47.029 -76.1949 90.6705 -34.0008 -152.8427 -23.3596 -148.0309 93.1272 -145.6415 89.6872 -29.1547 63.3582 -56.5717 -176.7783 -179.8713 60.1988 -60.0078 -61.8371 178.233 58.0264 -41.645 -164.6684 76.5166 76.1566 -46.8667 -165.6817 -162.8962 74.0804 -44.7346 168.5699 -72.9464 49.0306 57.6251 176.1088 -61.9142 -65.4673 53.0164 174.9934 62.9345 -178.1787 -58.4776 176.6079 -64.5053 55.1957 -61.8527 57.0341 176.7351 -2.329 -124.006 117.6598 123.6499 1.9729 -116.3613 -117.0645 121.2585 2.9243 -169.486 69.1419 -48.6664 69.6355 -51.7366 -169.5449 -50.8826 -172.2548 69.937 27.7513 149.3716 -91.7892 149.8927 -88.487 30.3522 -89.696 31.9243 150.7635 72.8121 -106.0292 -165.8023 15.3564 -49.1106 132.0482 -178.8209 1.3325 0.0575 -179.7892 178.7366 -1.4135 -0.1264 179.7235 0.0965 -179.7851 179.9435 0.0619 0.039 179.9972 -179.8121 0.146 179.9672 -0.1885 -0.1509 179.6933 179.966 0.1219 0.0079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0558531373 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 0 297.6543999999998 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:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.819716 0.000000 8.532650 2.900626 0.000000 7.647656 3.908776 1.335331 0.000000 8.976351 4.271147 2.171689 2.237480 0.000000 8.278998 1.412246 2.494707 3.315871 4.397263 0.000000 9.055682 2.378921 3.855963 4.685262 5.862308 1.554705 0.000000 6.758533 2.463820 3.116005 3.342808 4.807132 1.558385 2.454317 0.000000 8.386463 2.903482 4.862576 5.501372 6.717198 2.386705 1.532153 2.450185 0.000000 6.876519 3.230690 4.580474 4.861643 6.324881 2.475910 2.421034 1.546917 1.526899 0.000000 8.832078 2.402102 1.446979 2.428861 3.581970 1.534486 2.550982 2.586910 3.768317 3.773072 0.000000 6.023836 2.813727 3.391211 3.390249 4.420542 2.600444 3.780547 1.535045 3.567625 2.554090 3.472734 0.000000 9.210170 3.730536 4.281723 4.888621 6.442180 2.550415 1.533233 3.095617 2.503497 3.012737 2.889996 4.613454 0.000000 10.505596 2.748483 4.531166 5.614520 6.373485 2.580475 1.524941 3.832382 2.537342 3.796649 3.253435 4.962029 2.481948 0.000000 4.520430 4.307213 4.480312 4.063424 5.299833 3.922175 4.935859 2.522602 4.499080 3.138487 4.664778 1.503495 5.506577 6.259773 0.000000 9.265494 3.203987 1.335077 2.182990 1.313213 3.357785 4.731579 4.107366 5.710904 5.550558 2.509017 4.038744 5.380256 5.109958 5.191734 0.000000 3.987212 5.175043 4.548820 3.750044 5.245618 4.557547 5.623484 3.200983 5.416977 4.003271 4.909365 2.514031 5.888255 7.018967 1.394143 5.353910 0.000000 3.988351 5.146164 5.792280 5.445150 6.535305 4.920491 5.719883 3.509041 4.936307 3.591622 5.882830 2.526492 6.369569 7.000514 1.390908 6.427311 2.388984 0.000000 2.702392 6.526805 5.870644 4.952617 6.419643 5.891350 6.851214 4.466148 6.509212 5.016837 6.241467 3.796510 7.000102 8.290718 2.423242 6.658116 1.385238 2.771168 0.000000 2.700884 6.506694 6.890312 6.347154 7.522616 6.181330 6.933169 4.695938 6.112951 4.693284 7.042012 3.807758 7.414414 8.277124 2.423898 7.558946 2.772261 1.388510 2.410642 0.000000 7.965871 4.549789 2.067800 1.310249 1.346085 4.300263 5.766322 4.355695 6.541375 5.900478 3.461522 4.010836 6.122558 6.560105 4.606859 2.075266 4.261688 5.922411 5.357745 6.768147 0.000000 1.734503 7.086702 6.910035 6.128699 7.459461 6.579892 7.417328 5.073663 6.799746 5.296555 7.181950 4.289387 7.683002 8.842072 2.785952 7.644864 2.390350 2.389822 1.387103 1.384021 6.515371 0.000000 6.462817 3.319170 3.035352 2.923375 4.793788 2.160000 2.969444 1.093246 3.188703 2.170766 2.588082 2.134363 3.082594 4.414667 2.656341 4.224926 2.830415 3.803477 4.035054 4.775995 4.079880 4.857528 0.000000 8.861837 3.940445 5.821664 6.433220 7.751480 3.373718 2.190220 3.390530 1.092211 2.196664 4.624957 4.554239 2.677051 2.918623 5.317701 6.721163 6.184596 5.618759 7.164407 6.678665 7.533306 7.372762 3.962542 0.000000 8.712470 2.688485 5.171862 5.915385 6.812081 2.737216 2.163026 2.932737 1.092872 2.166179 4.221107 3.666206 3.444704 2.678304 4.707152 5.802705 5.810807 4.994939 6.923235 6.249861 6.808067 7.100315 3.877047 1.755573 0.000000 6.381209 3.701281 5.269425 5.471981 6.780246 3.278391 3.353715 2.202827 2.180362 1.091401 4.648070 2.563867 4.082545 4.582305 2.869354 6.114007 3.960918 2.906298 4.830446 4.004564 6.375371 4.836316 2.903829 2.729345 2.386389 0.000000 6.660779 4.177033 5.090347 5.200512 6.929526 3.183274 2.922580 2.183152 2.169726 1.091004 4.225896 3.281918 2.954860 4.359461 3.508067 6.203337 4.085003 3.928506 4.916419 4.786536 6.337075 5.213909 2.292639 2.407313 3.033994 1.744165 0.000000 9.916285 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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:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3947256 0.1502988 0.1209072 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 640 640 640 640 640 MxSgAt= 44 MxSgA2= 44. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1976.3853255597 44 44 44 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 -0.0558113306 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1975.5609223454 44 44 44 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 -0.0557590238 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1978.0421475996 44 44 44 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 -0.0561215006 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1978.4510115916 44 44 44 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 -0.0560756480 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1977.4528911732 44 44 44 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 -0.0559559309 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1978.6461295164 44 44 44 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 -0.0560596709 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1978.4090808517 44 44 44 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 -0.0560423090 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1978.3648905881 44 44 44 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 -0.0560421331 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1978.3509243614 44 44 44 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 -0.0560400408 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 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= 624 RedAO= T EigKep= 1.12D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 8.36D-07 NBFU= 622 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 640 640 640 640 640 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1360.46777986830 -1360.71306196526 -0.245282096965 -1361.04387035293 -0.330808387668 -1361.06251839577 -0.018648042834 -1361.07308094706 -0.010562551290 -1361.07355924211 -0.000478295051 -1361.07361275605 -0.000053513941 -1361.07361594780 -0.000003191754 -1361.07361620972 -0.000000261922 -1361.07361625352 -0.000000043797 -1361.07361625561 -0.000000002088 -1361.07361625594 -0.000000000333 -1361.07361625607 -0.000000000125 -1361.07361625607 -0.000000000008 -1361.07361625601 0.000000000062 -1361.07361626 15 1.356571988705e+03 -7.163297812179e+03 2.457915137971e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830302963 LenY= 2829885001 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. 1.47111817e+00 -1.17918463e+00 2.63096940e-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 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 0.012612595 0.006924566 0.005849785 -0.002111428 -0.001573488 -0.014545774 -0.011721595 0.003184141 -0.001544996 0.008141108 0.007372472 0.015178046 0.007671973 -0.009918140 -0.009491109 0.000748964 0.000212906 0.011429610 -0.004114075 0.000423804 0.000602195 0.003583954 -0.000335621 0.002284853 -0.002310390 0.005113718 -0.001624763 0.002341490 0.005849389 0.000745500 -0.006549425 -0.001261530 0.004400315 0.001910686 -0.002140367 -0.003490815 -0.001562340 -0.000191472 0.006701229 -0.004782256 -0.001300447 -0.002072331 -0.000708413 -0.000858901 -0.001545593 -0.013478528 -0.002287370 -0.009822957 -0.001350871 -0.004708393 0.002301250 -0.002091759 0.002226375 -0.003838620 0.001945814 -0.002702431 0.003800454 0.000684064 0.004417526 -0.002555812 0.016552454 -0.004424499 0.003439915 -0.006429925 -0.003434870 -0.002673741 -0.000689892 -0.000506911 -0.001082088 -0.000904578 0.000357109 0.000742186 0.000291438 -0.001069245 -0.001028396 0.000616458 -0.000043838 -0.000570187 -0.000152106 -0.000071040 0.001286912 0.000125745 0.000783619 -0.001663275 0.000967724 0.000823595 -0.000226223 -0.001136681 0.000240164 -0.000243053 -0.001114517 -0.001242115 0.000657016 -0.001145503 0.001392879 -0.000280931 -0.000304359 -0.001505994 -0.000405363 0.001204370 0.000197948 -0.000529365 0.000721017 -0.001554665 0.000615764 -0.000884271 0.001542827 0.000965008 0.001636273 -0.000075553 -0.001509235 0.001050096 -0.001323484 -0.000767173 -0.000384430 0.000808033 0.000284718 -0.000577953 -0.000623882 -0.000073590 -0.000789362 0.000286224 -0.000745778 0.001007523 0.000011212 0.000893035 0.000911915 0.001017064 0.000029276 0.000568998 -0.000031314 0.000124100 0.016552454 0.004278185 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1361.07709560220 -1361.07709756308 -0.000001960875 -1361.07709756725 -0.000000004166 -1361.07709758533 -0.000000018085 -1361.07709758608 -0.000000000754 -1361.07709758623 -0.000000000149 -1361.07709758635 -0.000000000116 -1361.07709758627 0.000000000082 -1361.07709759 8 1.355961318959e+03 -7.143934624391e+03 2.448606614245e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830302963 LenY= 2829885001 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) PT55068.700S Mon Jul 26 18:39:57 2021 1.61042835e+00 -1.08690146e+00 2.39496644e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1361.0770976 6.283E-9 1.122E-5 -0.7955285,-3.5568829,4.3524113,-0.1399772,-4.0570145,-7.0619732 C01 [X(C17H22Cl1N3O1)] -1.9465679 0.1856988 0.0926399 -0.000005923 -0.000000414 -0.000004565 0.000006971 0.000004046 0.000033200 0.000030988 -0.000029009 0.000009031 0.000003730 0.000018576 -0.000018206 -0.000024681 0.000014645 0.000017133 -0.000004398 -0.000007883 -0.000045764 -0.000007896 0.000005498 0.000011218 0.000007270 0.000024423 0.000008811 -0.000001592 0.000008760 0.000001014 0.000000183 0.000010230 -0.000005464 -0.000036482 -0.000015356 0.000016643 0.000015148 -0.000014716 -0.000022865 -0.000000995 -0.000001040 0.000026282 -0.000019734 0.000000119 -0.000011141 0.000001916 0.000001026 0.000000816 0.000032988 0.000010977 -0.000006278 0.000005503 0.000009116 -0.000007655 0.000004684 0.000002061 0.000014566 -0.000001239 0.000004963 -0.000005739 -0.000006751 -0.000002729 -0.000000665 -0.000012767 -0.000016121 -0.000007674 -0.000005743 -0.000007009 -0.000004536 0.000001640 -0.000003221 -0.000004271 0.000006861 -0.000003973 0.000001577 0.000005815 -0.000008722 0.000003923 -0.000011053 -0.000004878 0.000003788 -0.000003073 -0.000007624 -0.000002981 0.000008312 0.000005014 -0.000009950 0.000012093 0.000008868 -0.000005289 -0.000005436 -0.000002023 0.000009606 -0.000010747 0.000003624 0.000012727 0.000005371 -0.000005294 -0.000002312 0.000002866 0.000003679 -0.000005485 -0.000009302 -0.000002331 -0.000003676 0.000004238 0.000002668 0.000004108 0.000009656 -0.000005998 0.000001408 0.000001306 -0.000000923 0.000009688 0.000000094 -0.000001645 -0.000002530 -0.000005856 0.000002321 0.000002179 -0.000001446 0.000000504 -0.000005565 0.000002238 -0.000004399 -0.000001431 0.000003054 0.000004326 -0.000004280 0.000004060 -0.000001863 0.000001796 -0.000001870 0.000001729 -0.000001194 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:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES07 PAULAPLA Optimization metconazole_cis CONF37 octanol EM64L-G16RevC.01 126 C1[X(C17H22ClN3O)] 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 0 297.6543999999998 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:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization metconazole_cis CONF37 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/metconazole_cis/octanol/CONF37/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 1 2 2 3 3 3 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 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 1.7709 1.4408 0.9641 1.3601 1.4607 1.3451 1.3227 1.3276 1.3605 1.568 1.5635 1.5403 1.543 1.5429 1.5326 1.5573 1.5439 1.0922 1.538 1.0934 1.0936 1.092 1.0925 1.0904 1.087 1.5115 1.0935 1.0936 1.0938 1.0932 1.0927 1.0947 1.0948 1.0909 1.401 1.3976 1.0788 1.3923 1.0848 1.3956 1.0847 1.3919 1.0832 1.3891 1.0831 1.0795 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 4 4 11 3 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 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 38 11 16 16 21 21 7 8 11 8 11 11 9 13 14 13 14 14 10 12 23 12 23 23 10 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 5 39 39 19 40 40 20 41 41 22 42 42 22 43 43 5 44 44 19 20 20 109.7709 121.4801 109.4064 129.0506 102.8929 102.8956 106.0598 111.5411 108.7217 104.2627 111.8302 114.1063 100.8998 111.5554 113.5644 109.7084 112.2688 108.6762 105.6037 114.7518 106.8866 112.6405 109.4449 107.3116 105.1231 111.7233 109.1261 113.0903 110.1809 107.5638 105.8509 111.5827 110.2198 111.6708 110.9033 106.6787 113.7743 107.3933 106.246 109.1672 111.1255 108.963 112.1086 109.3271 110.2717 109.3036 108.3527 107.3548 109.1068 111.7883 112.9032 107.2743 107.5624 107.9704 111.659 109.5211 111.8123 107.4478 108.2145 108.023 120.207 121.5109 118.2723 110.268 122.7488 126.9816 121.3311 119.4533 119.2154 121.3536 119.7226 118.9236 118.8202 120.6831 120.4966 118.7911 120.6324 120.5765 114.537 121.8753 123.5875 119.2376 119.3308 121.4314 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 38 38 38 11 16 4 4 4 16 16 16 4 4 11 11 3 3 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 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 11 11 11 11 11 11 16 16 16 16 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 21 6 28 29 6 28 29 5 39 5 39 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 19 165.7699 52.8615 -73.8231 -177.4036 -0.042 93.414 -145.6585 -29.1729 -83.3811 37.5465 154.032 -0.0322 179.5279 177.0702 -3.3697 0.1042 -179.7595 0.0891 -179.4477 -0.1235 179.7375 -78.1595 165.3966 42.1726 39.7069 -76.7371 160.039 163.473 47.029 -76.1949 90.6705 -34.0008 -152.8427 -23.3596 -148.0309 93.1272 -145.6415 89.6872 -29.1547 63.3582 -56.5717 -176.7783 -179.8713 60.1988 -60.0078 -61.8371 178.233 58.0264 -41.645 -164.6684 76.5166 76.1566 -46.8667 -165.6817 -162.8962 74.0804 -44.7346 168.5699 -72.9464 49.0306 57.6251 176.1088 -61.9142 -65.4673 53.0164 174.9934 62.9345 -178.1787 -58.4776 176.6079 -64.5053 55.1957 -61.8527 57.0341 176.7351 -2.329 -124.006 117.6598 123.6499 1.9729 -116.3613 -117.0645 121.2585 2.9243 -169.486 69.1419 -48.6664 69.6355 -51.7366 -169.5449 -50.8826 -172.2548 69.937 27.7513 149.3716 -91.7892 149.8927 -88.487 30.3522 -89.696 31.9243 150.7635 72.8121 -106.0292 -165.8023 15.3564 -49.1106 132.0482 -178.8209 1.3325 0.0575 -179.7892 178.7366 -1.4135 -0.1264 179.7235 0.0965 -179.7851 179.9435 0.0619 0.039 179.9972 -179.8121 0.146 179.9672 -0.1885 -0.1509 179.6933 179.966 0.1219 0.0079 -179.8362 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00140 0.00289 0.00292 0.00357 0.00430 0.00522 0.00704 0.00780 0.00945 0.01099 0.01666 0.01732 0.01753 0.02050 0.02102 0.02260 0.02347 0.02390 0.02583 0.02661 0.02889 0.02905 0.03675 0.03849 0.03969 0.04130 0.04221 0.04256 0.04403 0.04429 0.04493 0.04582 0.04636 0.04733 0.04826 0.04973 0.05038 0.05108 0.05805 0.05827 0.05937 0.06372 0.06923 0.07025 0.07330 0.07395 0.08091 0.08576 0.09307 0.09712 0.10857 0.11224 0.11356 0.11505 0.11666 0.11889 0.11901 0.12204 0.12486 0.12596 0.12670 0.14075 0.14490 0.15040 0.15053 0.15253 0.15723 0.16439 0.17438 0.18030 0.18564 0.18961 0.19413 0.19738 0.20511 0.20644 0.21575 0.22627 0.23326 0.23833 0.24782 0.25120 0.25605 0.25900 0.26469 0.26593 0.27548 0.28541 0.29446 0.30594 0.31198 0.31978 0.32702 0.32795 0.32878 0.33013 0.33062 0.33214 0.33266 0.33409 0.33490 0.33518 0.33836 0.34084 0.34182 0.34265 0.34363 0.35296 0.35461 0.35723 0.35917 0.36065 0.36519 0.36900 0.37260 0.40419 0.40964 0.41845 0.43905 0.45359 0.46149 0.46300 0.49894 0.50227 0.52450 0.55920 Angle between quadratic step and forces= 69.78 degrees. 1 2 0.00034089 0.00000008 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 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 3.34646 2.72276 1.82191 2.57028 2.76034 2.54191 2.49955 2.50879 2.57100 2.96305 2.95449 2.91073 2.91591 2.91564 2.89624 2.94293 2.91762 2.06392 2.90632 2.06625 2.06665 2.06366 2.06447 2.06059 2.05415 2.85639 2.06637 2.06659 2.06698 2.06592 2.06494 2.06871 2.06887 2.06150 2.64759 2.64106 2.03872 2.63099 2.05005 2.63723 2.04987 2.63034 2.04686 2.62499 2.04674 2.03995 1.91586 2.12023 1.90950 2.25236 1.79582 1.79587 1.85109 1.94676 1.89755 1.81973 1.95180 1.99153 1.76103 1.94701 1.98207 1.91477 1.95946 1.89676 1.84313 2.00280 1.86552 1.96595 1.91017 1.87294 1.83474 1.94994 1.90461 1.97380 1.92302 1.87734 1.84745 1.94749 1.92370 1.94902 1.93563 1.86189 1.98574 1.87437 1.85434 1.90533 1.93951 1.90176 1.95666 1.90812 1.92460 1.90771 1.89111 1.87369 1.90427 1.95107 1.97053 1.87229 1.87732 1.88444 1.94882 1.91150 1.95149 1.87532 1.88870 1.88536 2.09801 2.12076 2.06424 1.92454 2.14237 2.21625 2.11763 2.08485 2.08070 2.11802 2.08955 2.07561 2.07380 2.10632 2.10306 2.07329 2.10543 2.10446 1.99905 2.12713 2.15701 2.08109 2.08271 2.11938 2.89323 0.92261 -1.28846 -3.09628 -0.00073 1.63038 -2.54222 -0.50916 -1.45527 0.65531 2.68837 -0.00056 3.13335 3.09046 -0.05881 0.00182 -3.13739 0.00156 -3.13195 -0.00215 3.13701 -1.36414 2.88671 0.73605 0.69302 -1.33932 2.79321 2.85314 0.82081 -1.32985 1.58250 -0.59343 -2.66761 -0.40770 -2.58363 1.62538 -2.54192 1.56534 -0.50885 1.10581 -0.98736 -3.08536 -3.13935 1.05067 -1.04733 -1.07926 3.11075 1.01275 -0.72684 -2.87401 1.33547 1.32918 -0.81798 -2.89169 -2.84308 1.29295 -0.78077 2.94210 -1.27315 0.85575 1.00575 3.07368 -1.08061 -1.14262 0.92531 3.05421 1.09841 -3.10980 -1.02063 3.08239 -1.12583 0.96335 -1.07953 0.99543 3.08461 -0.04065 -2.16431 2.05355 2.15810 0.03443 -2.03089 -2.04316 2.11636 0.05104 -2.95809 1.20675 -0.84939 1.21537 -0.90297 -2.95912 -0.88807 -3.00641 1.22063 0.48435 2.60703 -1.60202 2.61612 -1.54439 0.52975 -1.56549 0.55718 2.63132 1.27081 -1.85056 -2.89380 0.26802 -0.85714 2.30468 -3.12101 0.02326 0.00100 -3.13791 3.11954 -0.02467 -0.00221 3.13677 0.00169 -3.13784 3.14061 0.00108 0.00068 3.14154 -3.13831 0.00255 3.14102 -0.00329 -0.00263 3.13624 3.14100 0.00213 0.00014 -3.13873 -0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00003 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 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 0.00002 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 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 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0.00003 -0.00021 -0.00017 0.00009 0.00000 0.00019 0.00004 -0.00005 0.00014 0.00016 0.00001 0.00021 0.00006 0.00012 0.00004 -0.00008 0.00008 -0.00003 0.00006 0.00004 -0.00004 -0.00003 0.00005 -0.00003 -0.00001 -0.00000 -0.00009 -0.00007 -0.00003 -0.00016 -0.00001 -0.00005 -0.00018 -0.00003 0.00002 -0.00010 0.00004 -0.00018 -0.00009 -0.00025 -0.00015 -0.00006 -0.00023 -0.00021 -0.00012 -0.00029 -0.00006 -0.00008 -0.00016 -0.00000 -0.00003 -0.00010 0.00002 -0.00000 -0.00008 0.00005 0.00003 0.00003 0.00005 0.00003 0.00004 0.00003 -0.00000 0.00001 0.00008 0.00006 0.00009 -0.00002 -0.00004 -0.00002 0.00006 0.00004 0.00007 0.00002 0.00003 -0.00004 -0.00002 -0.00000 -0.00007 0.00003 0.00004 -0.00003 0.00010 0.00004 0.00002 0.00007 0.00002 -0.00001 -0.00002 -0.00008 -0.00010 0.00004 0.00009 0.00011 0.00011 0.00016 0.00019 0.00015 0.00020 0.00022 0.00061 0.00069 0.00061 0.00069 0.00081 0.00089 0.00015 0.00013 0.00007 0.00005 -0.00014 -0.00025 -0.00006 -0.00017 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00005 0.00011 0.00006 -0.00006 -0.00005 -0.00007 -0.00006 0.00007 0.00005 0.00012 0.00011 3.34644 2.72261 1.82191 2.57023 2.76041 2.54189 2.49956 2.50873 2.57096 2.96312 2.95457 2.91077 2.91590 2.91566 2.89627 2.94290 2.91766 2.06392 2.90629 2.06623 2.06664 2.06363 2.06446 2.06056 2.05413 2.85638 2.06634 2.06655 2.06696 2.06590 2.06491 2.06870 2.06884 2.06148 2.64757 2.64105 2.03873 2.63098 2.05005 2.63720 2.04986 2.63031 2.04686 2.62498 2.04673 2.03994 1.91593 2.12031 1.90952 2.25225 1.79580 1.79588 1.85111 1.94677 1.89760 1.81971 1.95176 1.99152 1.76097 1.94705 1.98204 1.91486 1.95945 1.89674 1.84312 2.00269 1.86551 1.96611 1.91020 1.87288 1.83478 1.94999 1.90453 1.97378 1.92295 1.87742 1.84745 1.94754 1.92365 1.94898 1.93560 1.86195 1.98574 1.87432 1.85432 1.90529 1.93943 1.90195 1.95664 1.90809 1.92444 1.90778 1.89115 1.87381 1.90425 1.95101 1.97055 1.87231 1.87734 1.88447 1.94877 1.91148 1.95148 1.87534 1.88873 1.88540 2.09797 2.12081 2.06423 1.92453 2.14232 2.21631 2.11764 2.08480 2.08074 2.11802 2.08954 2.07562 2.07379 2.10636 2.10304 2.07329 2.10549 2.10441 1.99905 2.12711 2.15703 2.08109 2.08269 2.11939 2.89328 0.92266 -1.28843 -3.09648 -0.00090 1.63047 -2.54222 -0.50897 -1.45524 0.65526 2.68851 -0.00040 3.13337 3.09067 -0.05875 0.00194 -3.13736 0.00147 -3.13188 -0.00218 3.13707 -1.36410 2.88667 0.73603 0.69307 -1.33935 2.79319 2.85314 0.82072 -1.32992 1.58247 -0.59358 -2.66762 -0.40775 -2.58380 1.62534 -2.54190 1.56523 -0.50880 1.10563 -0.98745 -3.08562 -3.13950 1.05061 -1.04756 -1.07947 3.11063 1.01246 -0.72690 -2.87409 1.33531 1.32918 -0.81801 -2.89179 -2.84305 1.29294 -0.78084 2.94215 -1.27313 0.85578 1.00580 3.07371 -1.08057 -1.14259 0.92531 3.05422 1.09850 -3.10975 -1.02054 3.08237 -1.12587 0.96333 -1.07947 0.99547 3.08468 -0.04063 -2.16428 2.05351 2.15808 0.03443 -2.03096 -2.04313 2.11640 0.05101 -2.95799 1.20680 -0.84937 1.21544 -0.90296 -2.95913 -0.88809 -3.00649 1.22053 0.48439 2.60711 -1.60191 2.61623 -1.54423 0.52993 -1.56534 0.55738 2.63154 1.27142 -1.84987 -2.89319 0.26871 -0.85633 2.30556 -3.12087 0.02338 0.00107 -3.13786 3.11940 -0.02492 -0.00227 3.13660 0.00167 -3.13785 3.14061 0.00109 0.00068 3.14149 -3.13821 0.00260 3.14096 -0.00334 -0.00270 3.13618 3.14107 0.00218 0.00026 -3.13863 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000006 0.001481 0.000341 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.522284e-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 1 2 2 3 3 3 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 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 1.7709 1.4408 0.9641 1.3601 1.4607 1.3451 1.3227 1.3276 1.3605 1.568 1.5635 1.5403 1.543 1.5429 1.5326 1.5573 1.5439 1.0922 1.538 1.0934 1.0936 1.092 1.0925 1.0904 1.087 1.5115 1.0935 1.0936 1.0938 1.0932 1.0927 1.0947 1.0948 1.0909 1.401 1.3976 1.0788 1.3923 1.0848 1.3956 1.0847 1.3919 1.0832 1.3891 1.0831 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 4 4 11 3 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 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 38 11 16 16 21 21 7 8 11 8 11 11 9 13 14 13 14 14 10 12 23 12 23 23 10 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 5 39 39 19 40 40 20 41 41 22 42 42 22 43 43 5 44 44 19 20 20 109.7709 121.4801 109.4064 129.0506 102.8929 102.8956 106.0598 111.5411 108.7217 104.2627 111.8302 114.1063 100.8998 111.5554 113.5644 109.7084 112.2688 108.6762 105.6037 114.7518 106.8866 112.6405 109.4449 107.3116 105.1231 111.7233 109.1261 113.0903 110.1809 107.5638 105.8509 111.5827 110.2198 111.6708 110.9033 106.6787 113.7743 107.3933 106.246 109.1672 111.1255 108.963 112.1086 109.3271 110.2717 109.3036 108.3527 107.3548 109.1068 111.7883 112.9032 107.2743 107.5624 107.9704 111.659 109.5211 111.8123 107.4478 108.2145 108.023 120.207 121.5109 118.2723 110.268 122.7488 126.9816 121.3311 119.4533 119.2154 121.3536 119.7226 118.9236 118.8202 120.6831 120.4966 118.7911 120.6324 120.5765 114.537 121.8753 123.5875 119.2376 119.3308 121.4314 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 38 38 11 16 4 4 4 16 16 16 4 4 11 11 3 3 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 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 11 11 11 11 11 11 16 16 16 16 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 21 6 28 29 6 28 29 5 39 5 39 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 1 165.7699 52.8615 -73.8231 -177.4036 -0.042 93.414 -145.6585 -29.1729 -83.3811 37.5465 154.032 -0.0322 179.5279 177.0702 -3.3697 0.1042 -179.7595 0.0891 -179.4477 -0.1235 179.7375 -78.1595 165.3966 42.1726 39.7069 -76.7371 160.039 163.473 47.029 -76.1949 90.6705 -34.0008 -152.8427 -23.3596 -148.0309 93.1272 -145.6415 89.6872 -29.1547 63.3582 -56.5717 -176.7783 -179.8713 60.1988 -60.0078 -61.8371 178.233 58.0264 -41.645 -164.6684 76.5166 76.1566 -46.8667 -165.6817 -162.8962 74.0804 -44.7346 168.5699 -72.9464 49.0306 57.6251 176.1088 -61.9142 -65.4673 53.0164 174.9934 62.9345 -178.1787 -58.4776 176.6079 -64.5053 55.1957 -61.8527 57.0341 176.7351 -2.329 -124.006 117.6598 123.6499 1.9729 -116.3613 -117.0645 121.2585 2.9243 -169.486 69.1419 -48.6664 69.6355 -51.7366 -169.5449 -50.8826 -172.2548 69.937 27.7513 149.3716 -91.7892 149.8927 -88.487 30.3522 -89.696 31.9243 150.7635 72.8121 -106.0292 -165.8023 15.3564 -49.1106 132.0482 -178.8209 1.3325 0.0575 -179.7892 178.7366 -1.4135 -0.1264 179.7235 0.0965 -179.7851 179.9435 0.0619 0.039 179.9972 -179.8121 0.146 179.9672 -0.1885 -0.1509 179.6933 179.966 0.1219 0.0079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 646 A 624 A 624 985 646 85 85 1978.3509243614 44 44 44 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 -0.0560400408 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 8.896430 0.000000 8.551544 2.954584 0.000000 7.681515 4.014700 1.360134 0.000000 8.895217 4.322482 2.192962 2.257252 0.000000 8.318589 1.440823 2.514000 3.364810 4.416542 0.000000 9.079551 2.405095 3.892684 4.729259 5.911702 1.567978 0.000000 6.786831 2.484866 3.111749 3.373342 4.759746 1.563450 2.472014 0.000000 8.410921 2.907247 4.891871 5.552367 6.729791 2.398853 1.543032 2.469610 0.000000 6.883322 3.224894 4.594615 4.903508 6.285366 2.485860 2.446328 1.557333 1.537957 0.000000 8.880772 2.423453 1.460706 2.461424 3.617550 1.540291 2.574340 2.604614 3.796229 3.811562 0.000000 6.074004 2.854462 3.336075 3.382390 4.278524 2.617142 3.824971 1.543936 3.628989 2.580732 3.461340 0.000000 9.196680 3.773578 4.326107 4.910087 6.503002 2.572296 1.542890 3.115767 2.523327 3.058809 2.938982 4.644265 0.000000 10.546394 2.767699 4.574990 5.666346 6.458164 2.594016 1.532622 3.854192 2.553867 3.823238 3.262033 5.015052 2.498773 0.000000 4.562736 4.351440 4.440804 4.055646 5.149936 3.942775 4.973268 2.534786 4.549783 3.159553 4.672497 1.511539 5.527252 6.308470 0.000000 9.216888 3.225204 1.345121 2.207964 1.327594 3.364257 4.777719 4.059248 5.720681 5.516953 2.533519 3.905919 5.450877 5.185124 5.070384 0.000000 4.027281 5.237153 4.526545 3.742332 5.132791 4.576926 5.639885 3.211641 5.444797 4.015251 4.924054 2.525597 5.875102 7.048301 1.401043 5.270656 0.000000 4.029006 5.172687 5.754017 5.443347 6.371074 4.938954 5.761270 3.518068 4.988520 3.604189 5.892746 2.538949 6.400038 7.054732 1.397591 6.294923 2.402317 0.000000 2.735197 6.589270 5.860285 4.953132 6.319961 5.909396 6.857780 4.473974 6.523576 5.016624 6.262481 3.814847 6.971003 8.312236 2.435136 6.588978 1.392262 2.787293 0.000000 2.734137 6.540519 6.864327 6.351167 7.373281 6.199153 6.960993 4.703046 6.145994 4.692481 7.059167 3.826445 7.424572 8.320059 2.435270 7.444322 2.787670 1.395563 2.425602 0.000000 7.933777 4.646085 2.098180 1.322705 1.360512 4.342141 5.816830 4.349504 6.577870 5.902513 3.502901 3.937819 6.160522 6.634274 4.520245 2.102308 4.188279 5.834492 5.296226 6.688845 0.000000 1.770871 7.129720 6.889221 6.127869 7.332907 6.590280 7.422747 5.072852 6.809822 5.283856 7.196605 4.303173 7.659388 8.863294 2.791865 7.551123 2.396710 2.396757 1.391918 1.389087 6.442705 0.000000 6.495461 3.344777 3.039136 2.949871 4.767406 2.151573 2.951970 1.092182 3.180612 2.179586 2.608002 2.140129 3.058482 4.404246 2.673726 4.200035 2.843817 3.821346 4.045711 4.791889 4.079921 4.862950 0.000000 8.858326 3.948205 5.850377 6.471222 7.767289 3.384604 2.196683 3.403734 1.093411 2.209040 4.654585 4.611209 2.686138 2.940491 5.360841 6.740152 6.194431 5.669596 7.155113 6.702851 7.561530 7.363419 3.941445 0.000000 8.782297 2.672248 5.195637 5.979275 6.821570 2.743524 2.163970 2.959751 1.093623 2.172974 4.230519 3.753305 3.456916 2.675481 4.788850 5.798085 5.873397 5.080130 6.977955 6.320286 6.856271 7.151635 3.882379 1.764442 0.000000 6.432938 3.651872 5.253874 5.504012 6.687699 3.266728 3.368056 2.206583 2.190495 1.092043 4.660861 2.586326 4.128984 4.591765 2.910598 6.025650 4.003538 2.941544 4.870545 4.035874 6.350310 4.864300 2.927761 2.757673 2.385523 0.000000 6.598199 4.189714 5.122544 5.239270 6.900720 3.209338 2.964072 2.189709 2.181229 1.092473 4.296386 3.282653 3.026933 4.406910 3.487270 6.193480 4.050960 3.894254 4.859002 4.728789 6.335046 5.139349 2.299105 2.415571 3.039190 1.752387 0.000000 9.959707 2.635832 2.067590 3.264371 3.957230 2.159720 2.801154 3.531497 4.209508 4.565026 1.090417 4.377530 3.213007 2.941413 5.682517 2.718235 5.998052 6.856875 7.345599 8.071267 4.126704 8.263697 3.649223 4.996422 4.527548 5.419251 5.098035 0.000000 8.743759 3.374438 2.050283 2.539024 4.201659 2.181963 2.827904 2.853129 4.054467 3.947180 1.087008 3.913254 2.591308 3.693038 4.876717 3.311241 4.886670 6.133330 6.124259 7.169811 3.774481 7.146423 2.453503 4.753934 4.718471 4.907415 4.154093 1.772268 0.000000 6.529223 2.679850 3.981173 4.264981 4.759792 2.931406 3.990709 2.167239 3.557621 2.751430 4.024840 1.093477 5.079452 4.984077 2.138506 4.309768 3.405799 2.625137 4.565891 4.014622 4.685083 4.786883 3.043153 4.550549 3.363949 2.450202 3.655439 4.778756 4.647660 0.000000 6.506091 2.891804 2.631248 2.621650 3.217695 2.790614 4.251333 2.179377 4.390069 3.518584 3.188860 1.093594 5.046320 5.300997 2.126417 3.002373 2.730496 3.292847 4.073036 4.475998 2.944359 4.765833 2.541353 5.425079 4.486294 3.652393 4.197158 4.067376 3.739375 1.762112 0.000000 9.736811 4.560943 5.410215 5.996198 7.581663 3.505011 2.163728 3.953059 2.726383 3.499384 4.005120 5.481976 1.093799 2.765928 6.284728 6.503587 6.684491 7.007028 7.691672 7.977592 7.250590 8.270127 3.952907 2.436368 3.651288 4.489300 3.318694 4.168349 3.663450 5.818211 5.997935 0.000000 9.893874 4.100173 4.142612 4.783999 6.321472 2.943343 2.197235 3.765681 3.489884 4.026568 2.749221 5.224531 1.093237 2.704837 6.179396 5.244057 6.394447 7.185978 7.528552 8.219500 6.020113 8.353146 3.581597 3.708316 4.311562 5.103856 4.029443 2.774246 2.259247 5.727705 5.423765 1.761172 0.000000 8.294246 4.145693 4.275422 4.557088 6.410551 2.772739 2.210611 2.782352 2.817670 2.779774 3.087317 4.298149 1.092720 3.475536 4.929806 5.523869 5.101557 5.826974 6.098125 6.723710 5.853775 6.825236 2.411134 3.013458 3.857574 3.855673 2.458381 3.662999 2.512002 4.905507 4.748394 1.764010 1.768144 0.000000 11.098334 3.099657 4.299006 5.463203 6.155517 2.888190 2.187649 4.334106 3.511722 4.606571 3.009567 5.470654 2.770727 1.094715 6.809806 4.848264 7.411718 7.704020 8.715894 8.970564 6.395975 9.403309 4.728979 3.932536 3.698650 5.449334 5.138463 2.369035 3.416952 5.555415 5.559839 3.174433 2.524887 3.762175 0.000000 11.100148 3.790847 5.591018 6.620427 7.530773 3.531580 2.160758 4.602787 2.828706 4.257908 4.216405 5.855216 2.698875 1.094799 7.047959 6.261512 7.789101 7.694251 8.985406 8.904597 7.650396 9.472320 5.097053 2.793449 3.008811 5.009156 4.680538 3.900578 4.472636 5.803212 6.252450 2.512699 2.963232 3.738228 1.765132 0.000000 10.720673 2.453361 4.807110 5.979278 6.442319 2.854390 2.186657 4.097863 2.788885 4.065318 3.699824 4.990854 3.468838 1.090900 6.362984 5.175152 7.261009 7.004062 8.548268 8.331548 6.793290 9.005156 4.848371 3.299548 2.461452 4.623041 4.842058 3.357262 4.361787 4.737606 5.258234 3.749408 3.742710 4.350208 1.770603 1.768527 0.000000 8.497502 0.964112 2.734113 3.672214 3.675735 1.986264 3.253758 2.612485 3.618742 3.593214 2.706913 2.446967 4.523144 3.726058 3.943419 2.756988 4.831107 4.790968 6.184081 6.155512 4.077065 6.728600 3.440771 4.699757 3.352235 3.852685 4.568675 3.059550 3.691133 2.231978 2.244138 5.379486 4.826663 4.733590 3.979069 4.754673 3.374149 0.000000 10.051665 3.036836 2.131503 3.234891 2.156293 3.531427 4.789641 4.509396 5.771061 5.824909 2.858636 4.425075 5.634867 4.883849 5.739693 1.078846 6.126278 6.865257 7.475051 8.100543 3.160169 8.346788 4.835472 6.778781 5.697771 6.314028 6.604347 2.676924 3.792854 4.604338 3.631170 6.620037 5.400018 5.903716 4.487856 5.964828 4.719449 2.663873 0.000000 4.877498 5.071259 3.789808 2.824295 4.434405 4.289636 5.440574 3.156321 5.545514 4.251812 4.305679 2.719249 5.546348 6.808833 2.152793 4.611083 1.084840 3.387386 2.142356 3.872496 3.341918 3.378677 2.555516 6.332104 6.054147 4.491754 4.282474 5.374535 4.172673 3.752492 2.605275 6.448079 5.897046 4.776249 7.020178 7.597388 7.107644 4.683168 5.554375 0.000000 4.876182 4.958547 6.078944 5.993378 6.719563 4.961246 5.669282 3.699719 4.723597 3.539467 6.108546 2.747518 6.506564 6.827134 2.152494 6.517509 3.389638 1.084745 3.871990 2.142096 6.377404 3.376242 4.266480 5.388782 4.604492 2.653587 4.019075 6.976920 6.481040 2.389932 3.587776 7.038057 7.351473 6.084698 7.567476 7.429025 6.638037 4.615601 6.933107 4.289714 0.000000 2.872499 7.357185 6.249602 5.175003 6.626336 6.576675 7.527257 5.216704 7.325879 5.842072 6.723960 4.681430 7.471601 8.992562 3.417172 7.008298 2.156545 3.870437 1.083154 3.405255 5.471719 2.154273 4.613565 7.927807 7.862839 5.813749 5.579094 7.804490 6.458705 5.520844 4.799397 8.206272 7.931483 6.534547 9.310902 9.663251 9.309286 6.957719 7.969195 2.474537 4.955117 0.000000 2.873300 7.277607 7.853252 7.400584 8.333902 7.031269 7.690712 5.560176 6.719723 5.340930 7.999181 4.696629 8.206832 9.002720 3.416303 8.388404 3.870754 2.158934 3.406180 1.083087 7.713968 2.152507 5.740031 7.190451 6.803679 4.539098 5.374580 8.983181 8.143270 4.699215 5.396862 8.673730 9.063350 7.541649 9.727527 9.526963 8.951773 6.910918 8.985905 4.955575 2.472119 4.298217 0.000000 7.600936 5.628074 3.138868 2.103064 2.154360 5.277414 6.740443 5.063479 7.411111 6.581028 4.489108 4.508822 6.995134 7.646428 4.770853 3.145047 4.185875 6.029432 5.072500 6.691218 1.079495 6.264943 4.682874 8.374526 7.722188 6.959099 6.922696 5.162290 4.625416 5.300799 3.552324 8.074639 6.878215 6.568514 7.433371 8.643341 7.823739 5.012528 4.174494 3.333802 6.691195 5.080557 7.716921 0.000000 C17H22ClN3O 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 0 297.6543999999998 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:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3947256 0.1502988 0.1209072 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= 624 RedAO= T EigKep= 1.12D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 8.36D-07 NBFU= 622 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 639 639 639 639 639 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1361.07709758614 -1361.07709759 1 1.355961320605e+03 -7.143934621791e+03 2.448606609998e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830302963 LenY= 2829885001 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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. 13610 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 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= 132 IRICut= 330 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 4.56D-14 1.00D-09 XBig12= 2.38D+02 7.13D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 4.56D-14 1.00D-09 XBig12= 3.30D+01 1.13D+00. 132 vectors produced by pass 2 Test12= 4.56D-14 1.00D-09 XBig12= 2.61D-01 5.12D-02. 132 vectors produced by pass 3 Test12= 4.56D-14 1.00D-09 XBig12= 1.28D-03 3.10D-03. 132 vectors produced by pass 4 Test12= 4.56D-14 1.00D-09 XBig12= 2.98D-06 2.00D-04. 115 vectors produced by pass 5 Test12= 4.56D-14 1.00D-09 XBig12= 5.79D-09 9.30D-06. 38 vectors produced by pass 6 Test12= 4.56D-14 1.00D-09 XBig12= 8.34D-12 2.75D-07. 4 vectors produced by pass 7 Test12= 4.56D-14 1.00D-09 XBig12= 8.66D-15 6.64D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 817 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 310.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 360.760 -5.942 295.700 -20.666 13.448 273.785 378.112 -2.448 319.119 -27.850 17.289 319.967 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT68110.400S Mon Jul 26 19:50:59 2021 1.61042850e+00 -1.08690223e+00 2.39496892e-01 3.60759560e+02 -5.94238433e+00 2.95700246e+02 -2.06663758e+01 1.34475298e+01 2.73785274e+02 0.0019 0.0021 0.0024 5.1232 8.1844 15.1719 29.3928 40.9254 45.2507 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 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-0.000008722 0.000003920 -0.000011054 -0.000004878 0.000003788 -0.000003075 -0.000007625 -0.000002983 0.000008316 0.000005018 -0.000009948 0.000012092 0.000008869 -0.000005296 -0.000005434 -0.000002023 0.000009609 -0.000010747 0.000003628 0.000012727 0.000005374 -0.000005296 -0.000002314 0.000002867 0.000003682 -0.000005487 -0.000009305 -0.000002332 -0.000003679 0.000004238 0.000002667 0.000004108 0.000009656 -0.000005997 0.000001408 0.000001306 -0.000000923 0.000009687 0.000000098 -0.000001649 -0.000002538 -0.000005854 0.000002318 0.000002174 -0.000001447 0.000000500 -0.000005564 0.000002238 -0.000004402 -0.000001429 0.000003054 0.000004326 -0.000004279 0.000004058 -0.000001868 0.000001798 -0.000001864 0.000001725 -0.000001194 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:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 26-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C17H22ClN3O)] 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 0 297.6543999999998 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:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_cis/octanol/CONF3 #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 CONF37 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1978.3509243614 44 44 44 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 -0.0560400408 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.896430 0.000000 8.551544 2.954584 0.000000 7.681515 4.014700 1.360134 0.000000 8.895217 4.322482 2.192962 2.257252 0.000000 8.318589 1.440823 2.514000 3.364810 4.416542 0.000000 9.079551 2.405095 3.892684 4.729259 5.911702 1.567978 0.000000 6.786831 2.484866 3.111749 3.373342 4.759746 1.563450 2.472014 0.000000 8.410921 2.907247 4.891871 5.552367 6.729791 2.398853 1.543032 2.469610 0.000000 6.883322 3.224894 4.594615 4.903508 6.285366 2.485860 2.446328 1.557333 1.537957 0.000000 8.880772 2.423453 1.460706 2.461424 3.617550 1.540291 2.574340 2.604614 3.796229 3.811562 0.000000 6.074004 2.854462 3.336075 3.382390 4.278524 2.617142 3.824971 1.543936 3.628989 2.580732 3.461340 0.000000 9.196680 3.773578 4.326107 4.910087 6.503002 2.572296 1.542890 3.115767 2.523327 3.058809 2.938982 4.644265 0.000000 10.546394 2.767699 4.574990 5.666346 6.458164 2.594016 1.532622 3.854192 2.553867 3.823238 3.262033 5.015052 2.498773 0.000000 4.562736 4.351440 4.440804 4.055646 5.149936 3.942775 4.973268 2.534786 4.549783 3.159553 4.672497 1.511539 5.527252 6.308470 0.000000 9.216888 3.225204 1.345121 2.207964 1.327594 3.364257 4.777719 4.059248 5.720681 5.516953 2.533519 3.905919 5.450877 5.185124 5.070384 0.000000 4.027281 5.237153 4.526545 3.742332 5.132791 4.576926 5.639885 3.211641 5.444797 4.015251 4.924054 2.525597 5.875102 7.048301 1.401043 5.270656 0.000000 4.029006 5.172687 5.754017 5.443347 6.371074 4.938954 5.761270 3.518068 4.988520 3.604189 5.892746 2.538949 6.400038 7.054732 1.397591 6.294923 2.402317 0.000000 2.735197 6.589270 5.860285 4.953132 6.319961 5.909396 6.857780 4.473974 6.523576 5.016624 6.262481 3.814847 6.971003 8.312236 2.435136 6.588978 1.392262 2.787293 0.000000 2.734137 6.540519 6.864327 6.351167 7.373281 6.199153 6.960993 4.703046 6.145994 4.692481 7.059167 3.826445 7.424572 8.320059 2.435270 7.444322 2.787670 1.395563 2.425602 0.000000 7.933777 4.646085 2.098180 1.322705 1.360512 4.342141 5.816830 4.349504 6.577870 5.902513 3.502901 3.937819 6.160522 6.634274 4.520245 2.102308 4.188279 5.834492 5.296226 6.688845 0.000000 1.770871 7.129720 6.889221 6.127869 7.332907 6.590280 7.422747 5.072852 6.809822 5.283856 7.196605 4.303173 7.659388 8.863294 2.791865 7.551123 2.396710 2.396757 1.391918 1.389087 6.442705 0.000000 6.495461 3.344777 3.039136 2.949871 4.767406 2.151573 2.951970 1.092182 3.180612 2.179586 2.608002 2.140129 3.058482 4.404246 2.673726 4.200035 2.843817 3.821346 4.045711 4.791889 4.079921 4.862950 0.000000 8.858326 3.948205 5.850377 6.471222 7.767289 3.384604 2.196683 3.403734 1.093411 2.209040 4.654585 4.611209 2.686138 2.940491 5.360841 6.740152 6.194431 5.669596 7.155113 6.702851 7.561530 7.363419 3.941445 0.000000 8.782297 2.672248 5.195637 5.979275 6.821570 2.743524 2.163970 2.959751 1.093623 2.172974 4.230519 3.753305 3.456916 2.675481 4.788850 5.798085 5.873397 5.080130 6.977955 6.320286 6.856271 7.151635 3.882379 1.764442 0.000000 6.432938 3.651872 5.253874 5.504012 6.687699 3.266728 3.368056 2.206583 2.190495 1.092043 4.660861 2.586326 4.128984 4.591765 2.910598 6.025650 4.003538 2.941544 4.870545 4.035874 6.350310 4.864300 2.927761 2.757673 2.385523 0.000000 6.598199 4.189714 5.122544 5.239270 6.900720 3.209338 2.964072 2.189709 2.181229 1.092473 4.296386 3.282653 3.026933 4.406910 3.487270 6.193480 4.050960 3.894254 4.859002 4.728789 6.335046 5.139349 2.299105 2.415571 3.039190 1.752387 0.000000 9.959707 2.635832 2.067590 3.264371 3.957230 2.159720 2.801154 3.531497 4.209508 4.565026 1.090417 4.377530 3.213007 2.941413 5.682517 2.718235 5.998052 6.856875 7.345599 8.071267 4.126704 8.263697 3.649223 4.996422 4.527548 5.419251 5.098035 0.000000 8.743759 3.374438 2.050283 2.539024 4.201659 2.181963 2.827904 2.853129 4.054467 3.947180 1.087008 3.913254 2.591308 3.693038 4.876717 3.311241 4.886670 6.133330 6.124259 7.169811 3.774481 7.146423 2.453503 4.753934 4.718471 4.907415 4.154093 1.772268 0.000000 6.529223 2.679850 3.981173 4.264981 4.759792 2.931406 3.990709 2.167239 3.557621 2.751430 4.024840 1.093477 5.079452 4.984077 2.138506 4.309768 3.405799 2.625137 4.565891 4.014622 4.685083 4.786883 3.043153 4.550549 3.363949 2.450202 3.655439 4.778756 4.647660 0.000000 6.506091 2.891804 2.631248 2.621650 3.217695 2.790614 4.251333 2.179377 4.390069 3.518584 3.188860 1.093594 5.046320 5.300997 2.126417 3.002373 2.730496 3.292847 4.073036 4.475998 2.944359 4.765833 2.541353 5.425079 4.486294 3.652393 4.197158 4.067376 3.739375 1.762112 0.000000 9.736811 4.560943 5.410215 5.996198 7.581663 3.505011 2.163728 3.953059 2.726383 3.499384 4.005120 5.481976 1.093799 2.765928 6.284728 6.503587 6.684491 7.007028 7.691672 7.977592 7.250590 8.270127 3.952907 2.436368 3.651288 4.489300 3.318694 4.168349 3.663450 5.818211 5.997935 0.000000 9.893874 4.100173 4.142612 4.783999 6.321472 2.943343 2.197235 3.765681 3.489884 4.026568 2.749221 5.224531 1.093237 2.704837 6.179396 5.244057 6.394447 7.185978 7.528552 8.219500 6.020113 8.353146 3.581597 3.708316 4.311562 5.103856 4.029443 2.774246 2.259247 5.727705 5.423765 1.761172 0.000000 8.294246 4.145693 4.275422 4.557088 6.410551 2.772739 2.210611 2.782352 2.817670 2.779774 3.087317 4.298149 1.092720 3.475536 4.929806 5.523869 5.101557 5.826974 6.098125 6.723710 5.853775 6.825236 2.411134 3.013458 3.857574 3.855673 2.458381 3.662999 2.512002 4.905507 4.748394 1.764010 1.768144 0.000000 11.098334 3.099657 4.299006 5.463203 6.155517 2.888190 2.187649 4.334106 3.511722 4.606571 3.009567 5.470654 2.770727 1.094715 6.809806 4.848264 7.411718 7.704020 8.715894 8.970564 6.395975 9.403309 4.728979 3.932536 3.698650 5.449334 5.138463 2.369035 3.416952 5.555415 5.559839 3.174433 2.524887 3.762175 0.000000 11.100148 3.790847 5.591018 6.620427 7.530773 3.531580 2.160758 4.602787 2.828706 4.257908 4.216405 5.855216 2.698875 1.094799 7.047959 6.261512 7.789101 7.694251 8.985406 8.904597 7.650396 9.472320 5.097053 2.793449 3.008811 5.009156 4.680538 3.900578 4.472636 5.803212 6.252450 2.512699 2.963232 3.738228 1.765132 0.000000 10.720673 2.453361 4.807110 5.979278 6.442319 2.854390 2.186657 4.097863 2.788885 4.065318 3.699824 4.990854 3.468838 1.090900 6.362984 5.175152 7.261009 7.004062 8.548268 8.331548 6.793290 9.005156 4.848371 3.299548 2.461452 4.623041 4.842058 3.357262 4.361787 4.737606 5.258234 3.749408 3.742710 4.350208 1.770603 1.768527 0.000000 8.497502 0.964112 2.734113 3.672214 3.675735 1.986264 3.253758 2.612485 3.618742 3.593214 2.706913 2.446967 4.523144 3.726058 3.943419 2.756988 4.831107 4.790968 6.184081 6.155512 4.077065 6.728600 3.440771 4.699757 3.352235 3.852685 4.568675 3.059550 3.691133 2.231978 2.244138 5.379486 4.826663 4.733590 3.979069 4.754673 3.374149 0.000000 10.051665 3.036836 2.131503 3.234891 2.156293 3.531427 4.789641 4.509396 5.771061 5.824909 2.858636 4.425075 5.634867 4.883849 5.739693 1.078846 6.126278 6.865257 7.475051 8.100543 3.160169 8.346788 4.835472 6.778781 5.697771 6.314028 6.604347 2.676924 3.792854 4.604338 3.631170 6.620037 5.400018 5.903716 4.487856 5.964828 4.719449 2.663873 0.000000 4.877498 5.071259 3.789808 2.824295 4.434405 4.289636 5.440574 3.156321 5.545514 4.251812 4.305679 2.719249 5.546348 6.808833 2.152793 4.611083 1.084840 3.387386 2.142356 3.872496 3.341918 3.378677 2.555516 6.332104 6.054147 4.491754 4.282474 5.374535 4.172673 3.752492 2.605275 6.448079 5.897046 4.776249 7.020178 7.597388 7.107644 4.683168 5.554375 0.000000 4.876182 4.958547 6.078944 5.993378 6.719563 4.961246 5.669282 3.699719 4.723597 3.539467 6.108546 2.747518 6.506564 6.827134 2.152494 6.517509 3.389638 1.084745 3.871990 2.142096 6.377404 3.376242 4.266480 5.388782 4.604492 2.653587 4.019075 6.976920 6.481040 2.389932 3.587776 7.038057 7.351473 6.084698 7.567476 7.429025 6.638037 4.615601 6.933107 4.289714 0.000000 2.872499 7.357185 6.249602 5.175003 6.626336 6.576675 7.527257 5.216704 7.325879 5.842072 6.723960 4.681430 7.471601 8.992562 3.417172 7.008298 2.156545 3.870437 1.083154 3.405255 5.471719 2.154273 4.613565 7.927807 7.862839 5.813749 5.579094 7.804490 6.458705 5.520844 4.799397 8.206272 7.931483 6.534547 9.310902 9.663251 9.309286 6.957719 7.969195 2.474537 4.955117 0.000000 2.873300 7.277607 7.853252 7.400584 8.333902 7.031269 7.690712 5.560176 6.719723 5.340930 7.999181 4.696629 8.206832 9.002720 3.416303 8.388404 3.870754 2.158934 3.406180 1.083087 7.713968 2.152507 5.740031 7.190451 6.803679 4.539098 5.374580 8.983181 8.143270 4.699215 5.396862 8.673730 9.063350 7.541649 9.727527 9.526963 8.951773 6.910918 8.985905 4.955575 2.472119 4.298217 0.000000 7.600936 5.628074 3.138868 2.103064 2.154360 5.277414 6.740443 5.063479 7.411111 6.581028 4.489108 4.508822 6.995134 7.646428 4.770853 3.145047 4.185875 6.029432 5.072500 6.691218 1.079495 6.264943 4.682874 8.374526 7.722188 6.959099 6.922696 5.162290 4.625416 5.300799 3.552324 8.074639 6.878215 6.568514 7.433371 8.643341 7.823739 5.012528 4.174494 3.333802 6.691195 5.080557 7.716921 0.000000 C17H22ClN3O 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 0 297.6543999999998 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:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3947256 0.1502988 0.1209072 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= 624 RedAO= T EigKep= 1.12D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 8.36D-07 NBFU= 622 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 640 640 640 640 640 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1361.07709758622 -1361.07709759 1 1.355961318663e+03 -7.143934620794e+03 2.448606610944e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830302963 LenY= 2829885001 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. PT593.100S Mon Jul 26 19:51:40 2021 GINC-CIBELES07 PAULAPLA 26-Jul-2021 0 Wavefunction metconazole_cis CONF37 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.0770976 RMSD=8.156e-09 Dipole=-1.9465674,0.1856983,0.0926394 Quadrupole=-0.7955302,-3.55688,4.3524102,-0.1399835,-4.0570137,-7.06197 PG=C01 [X(C17H22Cl1N3O1)] 0 5.0226478627 2.9609662311 1.3670728888 0 -2.41750756 -0.7427292488 -1.8067575462 0 -1.1215173259 -2.7969428771 -0.1244428401 0 0.0190752613 -2.8188352463 0.6161876499 0 0.2606407729 -4.0871122352 -1.2353805269 0 -2.2951793305 -0.5883954415 -0.3794568925 0 -3.5439168773 0.2436167733 0.0754771441 0 -1.0740646064 0.3120341194 -0.0019880215 0 -3.111824387 1.6667454765 -0.3355544914 0 -1.6289415295 1.7658360654 0.0601121719 0 -2.2707620731 -1.985510756 0.2685937703 0 0.1422018781 0.1798196148 -0.9437702831 0 -3.7405183678 0.1807732629 1.6044992128 0 -4.8479568432 -0.1867430545 -0.6051114275 0 1.3675035462 0.8710884611 -0.3910194167 0 -0.9568719415 -3.5579908255 -1.2212784469 0 2.0617067632 0.3159636431 0.6919574657 0 1.8249391108 2.0809031446 -0.9205111688 0 3.1785943961 0.9451885726 1.2351259483 0 2.94134057 2.7294692062 -0.3907885659 0 0.8144765329 -3.6050885542 -0.0899928093 0 3.6037914502 2.1506670388 0.6842505189 0 -0.7487674125 0.0041621709 0.9941333576 0 -3.7339685124 2.4311737101 0.1378736876 0 -3.2215464813 1.7758883315 -1.4181722427 0 -1.078085472 2.4347779917 -0.6044415401 0 -1.5210314417 2.1683574144 1.0699779274 0 -3.1693249973 -2.5306688776 -0.0219181356 0 -2.2360125411 -1.9139660034 1.3526875043 0 -0.1063060145 0.609124554 -1.9182619188 0 0.3845080352 -0.8744878768 -1.1039932627 0 -4.4841952547 0.9261263204 1.9007926169 0 -4.1133436354 -0.7953749607 1.9259072393 0 -2.8234324142 0.3910400912 2.1601764396 0 -5.113686372 -1.2184620849 -0.3534271079 0 -5.6670654362 0.4553759288 -0.2655108442 0 -4.7840689151 -0.1063289815 -1.691166328 0 -1.5800903306 -1.0473391517 -2.1748022701 0 -1.7338186555 -3.6978071323 -1.9566102627 0 1.7252786189 -0.624304975 1.1157363289 0 1.3078364462 2.529425784 -1.7620002593 0 3.7095043835 0.5048693487 2.0702764455 0 3.2857852127 3.6667098604 -0.8103305704 0 1.8183947191 -3.8374098708 0.2316970677 Gaussian 16 26-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C17H22ClN3O)] 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 0 297.6543999999998 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:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_cis/octanol/CONF3 #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 CONF37 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1978.3509243614 44 44 44 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 -0.0560400408 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.896430 0.000000 8.551544 2.954584 0.000000 7.681515 4.014700 1.360134 0.000000 8.895217 4.322482 2.192962 2.257252 0.000000 8.318589 1.440823 2.514000 3.364810 4.416542 0.000000 9.079551 2.405095 3.892684 4.729259 5.911702 1.567978 0.000000 6.786831 2.484866 3.111749 3.373342 4.759746 1.563450 2.472014 0.000000 8.410921 2.907247 4.891871 5.552367 6.729791 2.398853 1.543032 2.469610 0.000000 6.883322 3.224894 4.594615 4.903508 6.285366 2.485860 2.446328 1.557333 1.537957 0.000000 8.880772 2.423453 1.460706 2.461424 3.617550 1.540291 2.574340 2.604614 3.796229 3.811562 0.000000 6.074004 2.854462 3.336075 3.382390 4.278524 2.617142 3.824971 1.543936 3.628989 2.580732 3.461340 0.000000 9.196680 3.773578 4.326107 4.910087 6.503002 2.572296 1.542890 3.115767 2.523327 3.058809 2.938982 4.644265 0.000000 10.546394 2.767699 4.574990 5.666346 6.458164 2.594016 1.532622 3.854192 2.553867 3.823238 3.262033 5.015052 2.498773 0.000000 4.562736 4.351440 4.440804 4.055646 5.149936 3.942775 4.973268 2.534786 4.549783 3.159553 4.672497 1.511539 5.527252 6.308470 0.000000 9.216888 3.225204 1.345121 2.207964 1.327594 3.364257 4.777719 4.059248 5.720681 5.516953 2.533519 3.905919 5.450877 5.185124 5.070384 0.000000 4.027281 5.237153 4.526545 3.742332 5.132791 4.576926 5.639885 3.211641 5.444797 4.015251 4.924054 2.525597 5.875102 7.048301 1.401043 5.270656 0.000000 4.029006 5.172687 5.754017 5.443347 6.371074 4.938954 5.761270 3.518068 4.988520 3.604189 5.892746 2.538949 6.400038 7.054732 1.397591 6.294923 2.402317 0.000000 2.735197 6.589270 5.860285 4.953132 6.319961 5.909396 6.857780 4.473974 6.523576 5.016624 6.262481 3.814847 6.971003 8.312236 2.435136 6.588978 1.392262 2.787293 0.000000 2.734137 6.540519 6.864327 6.351167 7.373281 6.199153 6.960993 4.703046 6.145994 4.692481 7.059167 3.826445 7.424572 8.320059 2.435270 7.444322 2.787670 1.395563 2.425602 0.000000 7.933777 4.646085 2.098180 1.322705 1.360512 4.342141 5.816830 4.349504 6.577870 5.902513 3.502901 3.937819 6.160522 6.634274 4.520245 2.102308 4.188279 5.834492 5.296226 6.688845 0.000000 1.770871 7.129720 6.889221 6.127869 7.332907 6.590280 7.422747 5.072852 6.809822 5.283856 7.196605 4.303173 7.659388 8.863294 2.791865 7.551123 2.396710 2.396757 1.391918 1.389087 6.442705 0.000000 6.495461 3.344777 3.039136 2.949871 4.767406 2.151573 2.951970 1.092182 3.180612 2.179586 2.608002 2.140129 3.058482 4.404246 2.673726 4.200035 2.843817 3.821346 4.045711 4.791889 4.079921 4.862950 0.000000 8.858326 3.948205 5.850377 6.471222 7.767289 3.384604 2.196683 3.403734 1.093411 2.209040 4.654585 4.611209 2.686138 2.940491 5.360841 6.740152 6.194431 5.669596 7.155113 6.702851 7.561530 7.363419 3.941445 0.000000 8.782297 2.672248 5.195637 5.979275 6.821570 2.743524 2.163970 2.959751 1.093623 2.172974 4.230519 3.753305 3.456916 2.675481 4.788850 5.798085 5.873397 5.080130 6.977955 6.320286 6.856271 7.151635 3.882379 1.764442 0.000000 6.432938 3.651872 5.253874 5.504012 6.687699 3.266728 3.368056 2.206583 2.190495 1.092043 4.660861 2.586326 4.128984 4.591765 2.910598 6.025650 4.003538 2.941544 4.870545 4.035874 6.350310 4.864300 2.927761 2.757673 2.385523 0.000000 6.598199 4.189714 5.122544 5.239270 6.900720 3.209338 2.964072 2.189709 2.181229 1.092473 4.296386 3.282653 3.026933 4.406910 3.487270 6.193480 4.050960 3.894254 4.859002 4.728789 6.335046 5.139349 2.299105 2.415571 3.039190 1.752387 0.000000 9.959707 2.635832 2.067590 3.264371 3.957230 2.159720 2.801154 3.531497 4.209508 4.565026 1.090417 4.377530 3.213007 2.941413 5.682517 2.718235 5.998052 6.856875 7.345599 8.071267 4.126704 8.263697 3.649223 4.996422 4.527548 5.419251 5.098035 0.000000 8.743759 3.374438 2.050283 2.539024 4.201659 2.181963 2.827904 2.853129 4.054467 3.947180 1.087008 3.913254 2.591308 3.693038 4.876717 3.311241 4.886670 6.133330 6.124259 7.169811 3.774481 7.146423 2.453503 4.753934 4.718471 4.907415 4.154093 1.772268 0.000000 6.529223 2.679850 3.981173 4.264981 4.759792 2.931406 3.990709 2.167239 3.557621 2.751430 4.024840 1.093477 5.079452 4.984077 2.138506 4.309768 3.405799 2.625137 4.565891 4.014622 4.685083 4.786883 3.043153 4.550549 3.363949 2.450202 3.655439 4.778756 4.647660 0.000000 6.506091 2.891804 2.631248 2.621650 3.217695 2.790614 4.251333 2.179377 4.390069 3.518584 3.188860 1.093594 5.046320 5.300997 2.126417 3.002373 2.730496 3.292847 4.073036 4.475998 2.944359 4.765833 2.541353 5.425079 4.486294 3.652393 4.197158 4.067376 3.739375 1.762112 0.000000 9.736811 4.560943 5.410215 5.996198 7.581663 3.505011 2.163728 3.953059 2.726383 3.499384 4.005120 5.481976 1.093799 2.765928 6.284728 6.503587 6.684491 7.007028 7.691672 7.977592 7.250590 8.270127 3.952907 2.436368 3.651288 4.489300 3.318694 4.168349 3.663450 5.818211 5.997935 0.000000 9.893874 4.100173 4.142612 4.783999 6.321472 2.943343 2.197235 3.765681 3.489884 4.026568 2.749221 5.224531 1.093237 2.704837 6.179396 5.244057 6.394447 7.185978 7.528552 8.219500 6.020113 8.353146 3.581597 3.708316 4.311562 5.103856 4.029443 2.774246 2.259247 5.727705 5.423765 1.761172 0.000000 8.294246 4.145693 4.275422 4.557088 6.410551 2.772739 2.210611 2.782352 2.817670 2.779774 3.087317 4.298149 1.092720 3.475536 4.929806 5.523869 5.101557 5.826974 6.098125 6.723710 5.853775 6.825236 2.411134 3.013458 3.857574 3.855673 2.458381 3.662999 2.512002 4.905507 4.748394 1.764010 1.768144 0.000000 11.098334 3.099657 4.299006 5.463203 6.155517 2.888190 2.187649 4.334106 3.511722 4.606571 3.009567 5.470654 2.770727 1.094715 6.809806 4.848264 7.411718 7.704020 8.715894 8.970564 6.395975 9.403309 4.728979 3.932536 3.698650 5.449334 5.138463 2.369035 3.416952 5.555415 5.559839 3.174433 2.524887 3.762175 0.000000 11.100148 3.790847 5.591018 6.620427 7.530773 3.531580 2.160758 4.602787 2.828706 4.257908 4.216405 5.855216 2.698875 1.094799 7.047959 6.261512 7.789101 7.694251 8.985406 8.904597 7.650396 9.472320 5.097053 2.793449 3.008811 5.009156 4.680538 3.900578 4.472636 5.803212 6.252450 2.512699 2.963232 3.738228 1.765132 0.000000 10.720673 2.453361 4.807110 5.979278 6.442319 2.854390 2.186657 4.097863 2.788885 4.065318 3.699824 4.990854 3.468838 1.090900 6.362984 5.175152 7.261009 7.004062 8.548268 8.331548 6.793290 9.005156 4.848371 3.299548 2.461452 4.623041 4.842058 3.357262 4.361787 4.737606 5.258234 3.749408 3.742710 4.350208 1.770603 1.768527 0.000000 8.497502 0.964112 2.734113 3.672214 3.675735 1.986264 3.253758 2.612485 3.618742 3.593214 2.706913 2.446967 4.523144 3.726058 3.943419 2.756988 4.831107 4.790968 6.184081 6.155512 4.077065 6.728600 3.440771 4.699757 3.352235 3.852685 4.568675 3.059550 3.691133 2.231978 2.244138 5.379486 4.826663 4.733590 3.979069 4.754673 3.374149 0.000000 10.051665 3.036836 2.131503 3.234891 2.156293 3.531427 4.789641 4.509396 5.771061 5.824909 2.858636 4.425075 5.634867 4.883849 5.739693 1.078846 6.126278 6.865257 7.475051 8.100543 3.160169 8.346788 4.835472 6.778781 5.697771 6.314028 6.604347 2.676924 3.792854 4.604338 3.631170 6.620037 5.400018 5.903716 4.487856 5.964828 4.719449 2.663873 0.000000 4.877498 5.071259 3.789808 2.824295 4.434405 4.289636 5.440574 3.156321 5.545514 4.251812 4.305679 2.719249 5.546348 6.808833 2.152793 4.611083 1.084840 3.387386 2.142356 3.872496 3.341918 3.378677 2.555516 6.332104 6.054147 4.491754 4.282474 5.374535 4.172673 3.752492 2.605275 6.448079 5.897046 4.776249 7.020178 7.597388 7.107644 4.683168 5.554375 0.000000 4.876182 4.958547 6.078944 5.993378 6.719563 4.961246 5.669282 3.699719 4.723597 3.539467 6.108546 2.747518 6.506564 6.827134 2.152494 6.517509 3.389638 1.084745 3.871990 2.142096 6.377404 3.376242 4.266480 5.388782 4.604492 2.653587 4.019075 6.976920 6.481040 2.389932 3.587776 7.038057 7.351473 6.084698 7.567476 7.429025 6.638037 4.615601 6.933107 4.289714 0.000000 2.872499 7.357185 6.249602 5.175003 6.626336 6.576675 7.527257 5.216704 7.325879 5.842072 6.723960 4.681430 7.471601 8.992562 3.417172 7.008298 2.156545 3.870437 1.083154 3.405255 5.471719 2.154273 4.613565 7.927807 7.862839 5.813749 5.579094 7.804490 6.458705 5.520844 4.799397 8.206272 7.931483 6.534547 9.310902 9.663251 9.309286 6.957719 7.969195 2.474537 4.955117 0.000000 2.873300 7.277607 7.853252 7.400584 8.333902 7.031269 7.690712 5.560176 6.719723 5.340930 7.999181 4.696629 8.206832 9.002720 3.416303 8.388404 3.870754 2.158934 3.406180 1.083087 7.713968 2.152507 5.740031 7.190451 6.803679 4.539098 5.374580 8.983181 8.143270 4.699215 5.396862 8.673730 9.063350 7.541649 9.727527 9.526963 8.951773 6.910918 8.985905 4.955575 2.472119 4.298217 0.000000 7.600936 5.628074 3.138868 2.103064 2.154360 5.277414 6.740443 5.063479 7.411111 6.581028 4.489108 4.508822 6.995134 7.646428 4.770853 3.145047 4.185875 6.029432 5.072500 6.691218 1.079495 6.264943 4.682874 8.374526 7.722188 6.959099 6.922696 5.162290 4.625416 5.300799 3.552324 8.074639 6.878215 6.568514 7.433371 8.643341 7.823739 5.012528 4.174494 3.333802 6.691195 5.080557 7.716921 0.000000 C17H22ClN3O 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 0 297.6543999999998 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:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3947256 0.1502988 0.1209072 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= 624 RedAO= T EigKep= 1.12D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 8.36D-07 NBFU= 622 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 640 640 640 640 640 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1361.07709758622 -1361.07709759 1 1.355961318663e+03 -7.143934620794e+03 2.448606610944e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830302963 LenY= 2829885001 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 5.0858 243.79 0.0090 0.000 84 86 0.17895 84 87 -0.30814 85 86 0.54766 85 87 0.26042 -1360.89019791 2 Singlet-A 5.5807 222.17 0.2176 0.000 84 86 0.25091 85 86 -0.30721 85 87 0.57297 3 Singlet-A 5.7902 214.13 0.0010 0.000 85 88 0.63689 85 89 0.18586 85 90 0.21727 4 Singlet-A 5.8349 212.49 0.0000 0.000 85 88 -0.29428 85 89 0.42762 85 90 0.41334 85 91 -0.20304 5 Singlet-A 6.0646 204.44 0.0024 0.000 85 89 -0.40930 85 90 0.50999 85 91 0.24524 6 Singlet-A 6.1519 201.54 0.0138 0.000 83 86 0.68544 83 87 -0.11792 7 Singlet-A 6.2450 198.53 0.0424 0.000 81 88 -0.15263 82 88 0.10750 83 86 0.13687 83 87 0.59700 83 88 -0.27053 8 Singlet-A 6.2881 197.17 0.0263 0.000 81 88 0.44505 82 88 -0.12685 83 87 0.29987 83 88 0.38421 84 87 0.14990 9 Singlet-A 6.2964 196.91 0.3630 0.000 81 88 -0.19738 83 87 -0.10290 84 86 -0.32216 84 87 0.42964 85 86 0.23892 85 87 0.20911 10 Singlet-A 6.3446 195.42 0.0899 0.000 81 88 0.45696 82 88 0.13354 83 87 -0.13712 83 88 -0.44908 PT33579.900S Mon Jul 26 20:26:45 2021 GINC-CIBELES07 PAULAPLA 26-Jul-2021 0 Electronic spectrum metconazole_cis CONF37 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.0770976 RMSD=9.311e-09 PG=C01 [X(C17H22Cl1N3O1)] 0 5.0226478627 2.9609662311 1.3670728888 0 -2.41750756 -0.7427292488 -1.8067575462 0 -1.1215173259 -2.7969428771 -0.1244428401 0 0.0190752613 -2.8188352463 0.6161876499 0 0.2606407729 -4.0871122352 -1.2353805269 0 -2.2951793305 -0.5883954415 -0.3794568925 0 -3.5439168773 0.2436167733 0.0754771441 0 -1.0740646064 0.3120341194 -0.0019880215 0 -3.111824387 1.6667454765 -0.3355544914 0 -1.6289415295 1.7658360654 0.0601121719 0 -2.2707620731 -1.985510756 0.2685937703 0 0.1422018781 0.1798196148 -0.9437702831 0 -3.7405183678 0.1807732629 1.6044992128 0 -4.8479568432 -0.1867430545 -0.6051114275 0 1.3675035462 0.8710884611 -0.3910194167 0 -0.9568719415 -3.5579908255 -1.2212784469 0 2.0617067632 0.3159636431 0.6919574657 0 1.8249391108 2.0809031446 -0.9205111688 0 3.1785943961 0.9451885726 1.2351259483 0 2.94134057 2.7294692062 -0.3907885659 0 0.8144765329 -3.6050885542 -0.0899928093 0 3.6037914502 2.1506670388 0.6842505189 0 -0.7487674125 0.0041621709 0.9941333576 0 -3.7339685124 2.4311737101 0.1378736876 0 -3.2215464813 1.7758883315 -1.4181722427 0 -1.078085472 2.4347779917 -0.6044415401 0 -1.5210314417 2.1683574144 1.0699779274 0 -3.1693249973 -2.5306688776 -0.0219181356 0 -2.2360125411 -1.9139660034 1.3526875043 0 -0.1063060145 0.609124554 -1.9182619188 0 0.3845080352 -0.8744878768 -1.1039932627 0 -4.4841952547 0.9261263204 1.9007926169 0 -4.1133436354 -0.7953749607 1.9259072393 0 -2.8234324142 0.3910400912 2.1601764396 0 -5.113686372 -1.2184620849 -0.3534271079 0 -5.6670654362 0.4553759288 -0.2655108442 0 -4.7840689151 -0.1063289815 -1.691166328 0 -1.5800903306 -1.0473391517 -2.1748022701 0 -1.7338186555 -3.6978071323 -1.9566102627 0 1.7252786189 -0.624304975 1.1157363289 0 1.3078364462 2.529425784 -1.7620002593 0 3.7095043835 0.5048693487 2.0702764455 0 3.2857852127 3.6667098604 -0.8103305704 0 1.8183947191 -3.8374098708 0.2316970677 Gaussian 16 26-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C17H22ClN3O)] 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 0 297.6543999999998 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:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_cis/octanol/CONF3 #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 CONF37 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1196 A 1064 A 1064 1535 1196 85 85 1978.3509243614 44 44 44 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 -0.0560400408 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.896430 0.000000 8.551544 2.954584 0.000000 7.681515 4.014700 1.360134 0.000000 8.895217 4.322482 2.192962 2.257252 0.000000 8.318589 1.440823 2.514000 3.364810 4.416542 0.000000 9.079551 2.405095 3.892684 4.729259 5.911702 1.567978 0.000000 6.786831 2.484866 3.111749 3.373342 4.759746 1.563450 2.472014 0.000000 8.410921 2.907247 4.891871 5.552367 6.729791 2.398853 1.543032 2.469610 0.000000 6.883322 3.224894 4.594615 4.903508 6.285366 2.485860 2.446328 1.557333 1.537957 0.000000 8.880772 2.423453 1.460706 2.461424 3.617550 1.540291 2.574340 2.604614 3.796229 3.811562 0.000000 6.074004 2.854462 3.336075 3.382390 4.278524 2.617142 3.824971 1.543936 3.628989 2.580732 3.461340 0.000000 9.196680 3.773578 4.326107 4.910087 6.503002 2.572296 1.542890 3.115767 2.523327 3.058809 2.938982 4.644265 0.000000 10.546394 2.767699 4.574990 5.666346 6.458164 2.594016 1.532622 3.854192 2.553867 3.823238 3.262033 5.015052 2.498773 0.000000 4.562736 4.351440 4.440804 4.055646 5.149936 3.942775 4.973268 2.534786 4.549783 3.159553 4.672497 1.511539 5.527252 6.308470 0.000000 9.216888 3.225204 1.345121 2.207964 1.327594 3.364257 4.777719 4.059248 5.720681 5.516953 2.533519 3.905919 5.450877 5.185124 5.070384 0.000000 4.027281 5.237153 4.526545 3.742332 5.132791 4.576926 5.639885 3.211641 5.444797 4.015251 4.924054 2.525597 5.875102 7.048301 1.401043 5.270656 0.000000 4.029006 5.172687 5.754017 5.443347 6.371074 4.938954 5.761270 3.518068 4.988520 3.604189 5.892746 2.538949 6.400038 7.054732 1.397591 6.294923 2.402317 0.000000 2.735197 6.589270 5.860285 4.953132 6.319961 5.909396 6.857780 4.473974 6.523576 5.016624 6.262481 3.814847 6.971003 8.312236 2.435136 6.588978 1.392262 2.787293 0.000000 2.734137 6.540519 6.864327 6.351167 7.373281 6.199153 6.960993 4.703046 6.145994 4.692481 7.059167 3.826445 7.424572 8.320059 2.435270 7.444322 2.787670 1.395563 2.425602 0.000000 7.933777 4.646085 2.098180 1.322705 1.360512 4.342141 5.816830 4.349504 6.577870 5.902513 3.502901 3.937819 6.160522 6.634274 4.520245 2.102308 4.188279 5.834492 5.296226 6.688845 0.000000 1.770871 7.129720 6.889221 6.127869 7.332907 6.590280 7.422747 5.072852 6.809822 5.283856 7.196605 4.303173 7.659388 8.863294 2.791865 7.551123 2.396710 2.396757 1.391918 1.389087 6.442705 0.000000 6.495461 3.344777 3.039136 2.949871 4.767406 2.151573 2.951970 1.092182 3.180612 2.179586 2.608002 2.140129 3.058482 4.404246 2.673726 4.200035 2.843817 3.821346 4.045711 4.791889 4.079921 4.862950 0.000000 8.858326 3.948205 5.850377 6.471222 7.767289 3.384604 2.196683 3.403734 1.093411 2.209040 4.654585 4.611209 2.686138 2.940491 5.360841 6.740152 6.194431 5.669596 7.155113 6.702851 7.561530 7.363419 3.941445 0.000000 8.782297 2.672248 5.195637 5.979275 6.821570 2.743524 2.163970 2.959751 1.093623 2.172974 4.230519 3.753305 3.456916 2.675481 4.788850 5.798085 5.873397 5.080130 6.977955 6.320286 6.856271 7.151635 3.882379 1.764442 0.000000 6.432938 3.651872 5.253874 5.504012 6.687699 3.266728 3.368056 2.206583 2.190495 1.092043 4.660861 2.586326 4.128984 4.591765 2.910598 6.025650 4.003538 2.941544 4.870545 4.035874 6.350310 4.864300 2.927761 2.757673 2.385523 0.000000 6.598199 4.189714 5.122544 5.239270 6.900720 3.209338 2.964072 2.189709 2.181229 1.092473 4.296386 3.282653 3.026933 4.406910 3.487270 6.193480 4.050960 3.894254 4.859002 4.728789 6.335046 5.139349 2.299105 2.415571 3.039190 1.752387 0.000000 9.959707 2.635832 2.067590 3.264371 3.957230 2.159720 2.801154 3.531497 4.209508 4.565026 1.090417 4.377530 3.213007 2.941413 5.682517 2.718235 5.998052 6.856875 7.345599 8.071267 4.126704 8.263697 3.649223 4.996422 4.527548 5.419251 5.098035 0.000000 8.743759 3.374438 2.050283 2.539024 4.201659 2.181963 2.827904 2.853129 4.054467 3.947180 1.087008 3.913254 2.591308 3.693038 4.876717 3.311241 4.886670 6.133330 6.124259 7.169811 3.774481 7.146423 2.453503 4.753934 4.718471 4.907415 4.154093 1.772268 0.000000 6.529223 2.679850 3.981173 4.264981 4.759792 2.931406 3.990709 2.167239 3.557621 2.751430 4.024840 1.093477 5.079452 4.984077 2.138506 4.309768 3.405799 2.625137 4.565891 4.014622 4.685083 4.786883 3.043153 4.550549 3.363949 2.450202 3.655439 4.778756 4.647660 0.000000 6.506091 2.891804 2.631248 2.621650 3.217695 2.790614 4.251333 2.179377 4.390069 3.518584 3.188860 1.093594 5.046320 5.300997 2.126417 3.002373 2.730496 3.292847 4.073036 4.475998 2.944359 4.765833 2.541353 5.425079 4.486294 3.652393 4.197158 4.067376 3.739375 1.762112 0.000000 9.736811 4.560943 5.410215 5.996198 7.581663 3.505011 2.163728 3.953059 2.726383 3.499384 4.005120 5.481976 1.093799 2.765928 6.284728 6.503587 6.684491 7.007028 7.691672 7.977592 7.250590 8.270127 3.952907 2.436368 3.651288 4.489300 3.318694 4.168349 3.663450 5.818211 5.997935 0.000000 9.893874 4.100173 4.142612 4.783999 6.321472 2.943343 2.197235 3.765681 3.489884 4.026568 2.749221 5.224531 1.093237 2.704837 6.179396 5.244057 6.394447 7.185978 7.528552 8.219500 6.020113 8.353146 3.581597 3.708316 4.311562 5.103856 4.029443 2.774246 2.259247 5.727705 5.423765 1.761172 0.000000 8.294246 4.145693 4.275422 4.557088 6.410551 2.772739 2.210611 2.782352 2.817670 2.779774 3.087317 4.298149 1.092720 3.475536 4.929806 5.523869 5.101557 5.826974 6.098125 6.723710 5.853775 6.825236 2.411134 3.013458 3.857574 3.855673 2.458381 3.662999 2.512002 4.905507 4.748394 1.764010 1.768144 0.000000 11.098334 3.099657 4.299006 5.463203 6.155517 2.888190 2.187649 4.334106 3.511722 4.606571 3.009567 5.470654 2.770727 1.094715 6.809806 4.848264 7.411718 7.704020 8.715894 8.970564 6.395975 9.403309 4.728979 3.932536 3.698650 5.449334 5.138463 2.369035 3.416952 5.555415 5.559839 3.174433 2.524887 3.762175 0.000000 11.100148 3.790847 5.591018 6.620427 7.530773 3.531580 2.160758 4.602787 2.828706 4.257908 4.216405 5.855216 2.698875 1.094799 7.047959 6.261512 7.789101 7.694251 8.985406 8.904597 7.650396 9.472320 5.097053 2.793449 3.008811 5.009156 4.680538 3.900578 4.472636 5.803212 6.252450 2.512699 2.963232 3.738228 1.765132 0.000000 10.720673 2.453361 4.807110 5.979278 6.442319 2.854390 2.186657 4.097863 2.788885 4.065318 3.699824 4.990854 3.468838 1.090900 6.362984 5.175152 7.261009 7.004062 8.548268 8.331548 6.793290 9.005156 4.848371 3.299548 2.461452 4.623041 4.842058 3.357262 4.361787 4.737606 5.258234 3.749408 3.742710 4.350208 1.770603 1.768527 0.000000 8.497502 0.964112 2.734113 3.672214 3.675735 1.986264 3.253758 2.612485 3.618742 3.593214 2.706913 2.446967 4.523144 3.726058 3.943419 2.756988 4.831107 4.790968 6.184081 6.155512 4.077065 6.728600 3.440771 4.699757 3.352235 3.852685 4.568675 3.059550 3.691133 2.231978 2.244138 5.379486 4.826663 4.733590 3.979069 4.754673 3.374149 0.000000 10.051665 3.036836 2.131503 3.234891 2.156293 3.531427 4.789641 4.509396 5.771061 5.824909 2.858636 4.425075 5.634867 4.883849 5.739693 1.078846 6.126278 6.865257 7.475051 8.100543 3.160169 8.346788 4.835472 6.778781 5.697771 6.314028 6.604347 2.676924 3.792854 4.604338 3.631170 6.620037 5.400018 5.903716 4.487856 5.964828 4.719449 2.663873 0.000000 4.877498 5.071259 3.789808 2.824295 4.434405 4.289636 5.440574 3.156321 5.545514 4.251812 4.305679 2.719249 5.546348 6.808833 2.152793 4.611083 1.084840 3.387386 2.142356 3.872496 3.341918 3.378677 2.555516 6.332104 6.054147 4.491754 4.282474 5.374535 4.172673 3.752492 2.605275 6.448079 5.897046 4.776249 7.020178 7.597388 7.107644 4.683168 5.554375 0.000000 4.876182 4.958547 6.078944 5.993378 6.719563 4.961246 5.669282 3.699719 4.723597 3.539467 6.108546 2.747518 6.506564 6.827134 2.152494 6.517509 3.389638 1.084745 3.871990 2.142096 6.377404 3.376242 4.266480 5.388782 4.604492 2.653587 4.019075 6.976920 6.481040 2.389932 3.587776 7.038057 7.351473 6.084698 7.567476 7.429025 6.638037 4.615601 6.933107 4.289714 0.000000 2.872499 7.357185 6.249602 5.175003 6.626336 6.576675 7.527257 5.216704 7.325879 5.842072 6.723960 4.681430 7.471601 8.992562 3.417172 7.008298 2.156545 3.870437 1.083154 3.405255 5.471719 2.154273 4.613565 7.927807 7.862839 5.813749 5.579094 7.804490 6.458705 5.520844 4.799397 8.206272 7.931483 6.534547 9.310902 9.663251 9.309286 6.957719 7.969195 2.474537 4.955117 0.000000 2.873300 7.277607 7.853252 7.400584 8.333902 7.031269 7.690712 5.560176 6.719723 5.340930 7.999181 4.696629 8.206832 9.002720 3.416303 8.388404 3.870754 2.158934 3.406180 1.083087 7.713968 2.152507 5.740031 7.190451 6.803679 4.539098 5.374580 8.983181 8.143270 4.699215 5.396862 8.673730 9.063350 7.541649 9.727527 9.526963 8.951773 6.910918 8.985905 4.955575 2.472119 4.298217 0.000000 7.600936 5.628074 3.138868 2.103064 2.154360 5.277414 6.740443 5.063479 7.411111 6.581028 4.489108 4.508822 6.995134 7.646428 4.770853 3.145047 4.185875 6.029432 5.072500 6.691218 1.079495 6.264943 4.682874 8.374526 7.722188 6.959099 6.922696 5.162290 4.625416 5.300799 3.552324 8.074639 6.878215 6.568514 7.433371 8.643341 7.823739 5.012528 4.174494 3.333802 6.691195 5.080557 7.716921 0.000000 C17H22ClN3O 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 0 297.6543999999998 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:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3947256 0.1502988 0.1209072 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= 1064 RedAO= T EigKep= 1.20D-06 NBF= 1064 NBsUse= 1060 1.00D-06 EigRej= 9.05D-07 NBFU= 1060 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= 1177 1177 1177 1177 1177 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1361.08298039457 -1361.13919617611 -0.056215781548 -1361.13914849123 0.000047684884 -1361.13947249020 -0.000323998965 -1361.13950221643 -0.000029726235 -1361.13950592916 -0.000003712728 -1361.13950625839 -0.000000329229 -1361.13950628462 -0.000000026233 -1361.13950628922 -0.000000004601 -1361.13950628951 -0.000000000293 -1361.13950628981 -0.000000000298 -1361.13950628943 0.000000000378 -1361.13950629 12 1.355687821044e+03 -7.144020824910e+03 2.448903903975e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2828264135 LenY= 2826832523 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. PT24437.900S Mon Jul 26 20:52:17 2021 GINC-CIBELES07 PAULAPLA 26-Jul-2021 0 Single Point metconazole_cis CONF37 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.1395063 RMSD=3.217e-09 Dipole=-1.9545657,0.1711775,0.0685806 Quadrupole=-0.8418173,-3.5793362,4.4211536,-0.2754374,-3.9981683,-6.9294326 PG=C01 [X(C17H22Cl1N3O1)] 0 5.0226478627 2.9609662311 1.3670728888 0 -2.41750756 -0.7427292488 -1.8067575462 0 -1.1215173259 -2.7969428771 -0.1244428401 0 0.0190752613 -2.8188352463 0.6161876499 0 0.2606407729 -4.0871122352 -1.2353805269 0 -2.2951793305 -0.5883954415 -0.3794568925 0 -3.5439168773 0.2436167733 0.0754771441 0 -1.0740646064 0.3120341194 -0.0019880215 0 -3.111824387 1.6667454765 -0.3355544914 0 -1.6289415295 1.7658360654 0.0601121719 0 -2.2707620731 -1.985510756 0.2685937703 0 0.1422018781 0.1798196148 -0.9437702831 0 -3.7405183678 0.1807732629 1.6044992128 0 -4.8479568432 -0.1867430545 -0.6051114275 0 1.3675035462 0.8710884611 -0.3910194167 0 -0.9568719415 -3.5579908255 -1.2212784469 0 2.0617067632 0.3159636431 0.6919574657 0 1.8249391108 2.0809031446 -0.9205111688 0 3.1785943961 0.9451885726 1.2351259483 0 2.94134057 2.7294692062 -0.3907885659 0 0.8144765329 -3.6050885542 -0.0899928093 0 3.6037914502 2.1506670388 0.6842505189 0 -0.7487674125 0.0041621709 0.9941333576 0 -3.7339685124 2.4311737101 0.1378736876 0 -3.2215464813 1.7758883315 -1.4181722427 0 -1.078085472 2.4347779917 -0.6044415401 0 -1.5210314417 2.1683574144 1.0699779274 0 -3.1693249973 -2.5306688776 -0.0219181356 0 -2.2360125411 -1.9139660034 1.3526875043 0 -0.1063060145 0.609124554 -1.9182619188 0 0.3845080352 -0.8744878768 -1.1039932627 0 -4.4841952547 0.9261263204 1.9007926169 0 -4.1133436354 -0.7953749607 1.9259072393 0 -2.8234324142 0.3910400912 2.1601764396 0 -5.113686372 -1.2184620849 -0.3534271079 0 -5.6670654362 0.4553759288 -0.2655108442 0 -4.7840689151 -0.1063289815 -1.691166328 0 -1.5800903306 -1.0473391517 -2.1748022701 0 -1.7338186555 -3.6978071323 -1.9566102627 0 1.7252786189 -0.624304975 1.1157363289 0 1.3078364462 2.529425784 -1.7620002593 0 3.7095043835 0.5048693487 2.0702764455 0 3.2857852127 3.6667098604 -0.8103305704 0 1.8183947191 -3.8374098708 0.2316970677