Gaussian 16 GINC-CIBELES2-327 PAULAPLA Optimization difenoconazole_RS CONF74 octanol EM64L-G16RevC.01 19-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 44 44 105 105 712 (5D, 7F) 6-311+G(d,p) 126 126 C1[X(C19H17Cl2N3O3)] C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 389.12759999999975 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;8;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2968,.1923,2.1737;-7.6847,.7173,.5883;3.4651,-.3743,-.9968;3.0333,.3006,1.1024;-2.4343,1.6216,-1.8416;3.6211,-2.5163,.7749;4.0794,-2.4686,2.0273;5.5893,-3.4228,.6768;2.5241,-.4448,.0297;4.3013,.7571,-.7653;2.3646,-1.9269,.4018;4.3029,.8171,.7505;1.1788,.1204,-.4144;5.651,.5419,-1.3993;.1416,.427,.4644;.9318,.3151,-1.771;-1.0754,.9237,.0229;-.2767,.7958,-2.2403;-1.2821,1.1026,-1.3371;4.5342,-3.0802,-.0208;5.2587,-3.0249,1.9221;-3.6343,1.377,-1.2316;-4.5188,2.4388,-1.1191;-3.9947,.1081,-.7962;-5.7733,2.2355,-.5661;-5.2431,-.0925,-.2306;-6.1243,.972,-.118;3.83,1.6574,-1.1805;1.9624,-2.4732,-.4512;1.6689,-2.0469,1.2292;5.1065,.2071,1.1805;4.4,1.8335,1.1341;5.5735,.4629,-2.4838;6.3006,1.3893,-1.1779;6.1306,-.361,-1.018;1.705,.0764,-2.4878;-1.8449,1.1696,.7429;-.4378,.9338,-3.3014;4.3849,-3.2269,-1.0787;5.9049,-3.1569,2.7762;-4.2327,3.423,-1.4672;-3.3166,-.73,-.8951;-6.4642,3.0632,-.481;-5.5236,-1.0793,.1117; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2557111/Gau-27428.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2557111/" chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/octanol/CONF74 #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 difenoconazole_RS CONF74 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 35 16 16 16 14 14 14 12 12 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 34.9688527 34.9688527 15.9949146 15.9949146 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 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 3 3 0 0 0 2 2 2 0 0 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7323 1.7316 1.3943 1.4258 1.4019 1.415 1.3607 1.3681 1.3345 1.4372 1.336 1.3082 1.3105 1.3485 1.5364 1.5254 1.517 1.5067 1.0977 1.0899 1.0877 1.0968 1.0907 1.3936 1.3925 1.0901 1.0905 1.0911 1.3866 1.3827 1.081 1.3873 1.082 1.3859 1.0821 1.0784 1.0791 1.3866 1.3891 1.386 1.0824 1.3852 1.0826 1.3857 1.0816 1.3865 1.0815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 108.4438 109.2502 120.6113 121.9547 109.8374 128.0257 102.6452 102.5375 106.9368 107.2833 111.2289 111.429 110.2526 109.6545 101.1977 110.1039 109.7315 115.1626 110.2411 110.0342 111.5752 108.6831 108.4504 109.4114 110.9177 107.6969 103.4792 110.9111 109.4293 111.7459 112.85 108.3715 123.6623 119.4647 116.8469 111.4236 109.7053 111.3983 107.5002 108.6006 108.0756 121.7207 116.1871 122.0893 122.2925 119.2253 118.4802 119.2831 119.5852 121.131 119.3308 120.487 120.1821 122.607 117.2024 120.1485 110.0951 123.1646 126.7364 114.8814 121.8836 123.2331 117.3072 122.0504 120.5685 119.8294 120.1078 120.0619 119.6151 121.0602 119.3242 119.4778 119.8218 120.6984 119.6527 119.6778 120.6679 119.6253 119.5261 120.8485 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 -20.2703 -139.9219 100.1601 31.3879 153.6656 -85.0795 -0.9613 115.9847 -122.0133 19.9911 -99.9714 140.5204 -33.598 148.7625 138.0294 -45.0808 -175.971 -0.5092 87.2761 -151.9945 -35.1802 -87.3023 33.4272 150.2414 0.6153 179.9428 175.7264 -4.946 0.2543 -179.2582 -0.4214 -179.719 0.0988 179.6039 56.7089 -63.594 177.7384 -60.0264 179.6708 61.0031 177.6265 57.3236 -61.344 -166.5934 15.3243 -48.1398 133.778 74.9051 -103.1772 -30.6425 88.7479 -148.8197 -149.3363 -29.9459 92.4864 85.4496 -155.16 -32.7277 63.7787 -177.2971 -57.6721 177.3834 -63.6924 55.9325 -57.2952 61.629 -178.7461 0.2037 -179.1523 178.3323 -1.0236 178.5476 -0.9414 0.3365 -179.1525 -178.291 2.009 1.0985 -178.6015 0.2617 -179.854 179.7544 -0.3613 -178.028 -0.456 1.6672 179.2392 177.4965 -0.204 -2.3882 179.9114 177.0246 -2.6328 0.0862 -179.5713 -177.5508 2.1876 -0.7605 178.9779 0.6766 -179.8263 -179.6658 -0.1687 0.6637 -179.8006 -179.0792 0.4564 179.3773 -0.7746 -0.1153 179.7328 179.9495 0.1013 0.4186 -179.4296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 739 A 712 A 1142 739 2701.8404668457 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= 712 RedAO= T EigKep= 1.42D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.02D-07 NBFU= 709 Berny optimization. local minimum Step number 62 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00234 0.00375 0.00596 0.00612 0.00731 0.00859 0.01007 0.01450 0.01694 0.02064 0.02184 0.02217 0.02238 0.02245 0.02262 0.02268 0.02276 0.02279 0.02288 0.02301 0.02319 0.02416 0.02430 0.02523 0.02569 0.02645 0.02864 0.03554 0.04111 0.04536 0.04927 0.05198 0.05288 0.05519 0.05759 0.05806 0.05916 0.06898 0.07367 0.08422 0.09290 0.09756 0.10251 0.10917 0.11419 0.12382 0.14444 0.14802 0.15329 0.15631 0.15815 0.15877 0.15965 0.15985 0.16001 0.16017 0.16020 0.16079 0.16131 0.16554 0.18827 0.20237 0.20809 0.21836 0.22245 0.22392 0.22594 0.23290 0.23323 0.23788 0.24478 0.24768 0.24880 0.25192 0.26081 0.26363 0.27818 0.29337 0.30634 0.31816 0.31987 0.32574 0.33939 0.34060 0.34472 0.34705 0.34764 0.34764 0.34828 0.34933 0.35112 0.35644 0.35704 0.35747 0.35794 0.35836 0.35925 0.36140 0.36219 0.36452 0.37072 0.38867 0.39200 0.39907 0.40762 0.41180 0.43003 0.43546 0.43694 0.44606 0.46175 0.47218 0.47533 0.48088 0.48242 0.48557 0.48972 0.50337 0.51196 0.53549 0.54658 0.56740 0.57771 0.61727 0.64487 -3.34696196e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 3.34305 3.33810 2.67564 2.73745 2.69911 2.71657 2.60018 2.63346 2.57146 2.74311 2.54338 2.49632 2.50430 2.57512 2.91624 2.89650 2.87181 2.85472 2.07223 2.06028 2.05346 2.07054 2.06020 2.64360 2.64801 2.06488 2.06666 2.06534 2.63296 2.62011 2.04453 2.63077 2.04270 2.63376 2.04701 2.03740 2.03992 2.62628 2.62733 2.63273 2.04722 2.63215 2.04720 2.62971 2.04572 2.63031 2.04589 1.88748 1.89141 2.08177 2.12509 1.91147 2.24346 1.79348 1.79600 1.85871 1.86177 1.94649 1.94637 1.91936 1.92959 1.75862 1.91062 1.89526 2.02610 1.92148 1.94024 1.95111 1.89727 1.88500 1.89165 1.93315 1.90501 1.79813 1.92448 1.88859 1.94482 1.98380 1.91957 2.16965 2.07774 2.03557 1.93099 1.91428 1.93131 1.88794 1.90140 1.89707 2.12941 2.01764 2.13614 2.13553 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0.00002 0.00004 0.00004 0.00002 0.00005 0.00006 0.00006 0.00005 0.00005 0.00005 0.00004 0.00004 0.00004 -0.00010 -0.00007 -0.00005 -0.00002 0.00006 0.00003 0.00001 -0.00002 0.00004 0.00003 0.00001 -0.00001 0.00000 -0.00000 0.00003 0.00003 -0.00006 0.00001 -0.00005 0.00002 0.00005 -0.00001 0.00006 -0.00001 0.00008 0.00005 0.00001 -0.00002 -0.00008 -0.00003 -0.00001 0.00004 0.00001 0.00000 0.00003 0.00003 -0.00000 0.00003 -0.00005 -0.00002 -0.00003 -0.00002 -0.00003 -0.00001 0.00003 0.00001 0.00000 -0.00002 3.34304 3.33808 2.67563 2.73745 2.69912 2.71656 2.60019 2.63346 2.57146 2.74312 2.54339 2.49633 2.50429 2.57512 2.91625 2.89651 2.87182 2.85471 2.07223 2.06028 2.05346 2.07054 2.06020 2.64360 2.64801 2.06488 2.06666 2.06534 2.63296 2.62011 2.04453 2.63077 2.04270 2.63376 2.04701 2.03740 2.03992 2.62629 2.62732 2.63272 2.04722 2.63216 2.04719 2.62971 2.04572 2.63031 2.04589 1.88746 1.89143 2.08176 2.12511 1.91147 2.24345 1.79347 1.79600 1.85870 1.86179 1.94649 1.94634 1.91936 1.92961 1.75862 1.91063 1.89527 2.02610 1.92147 1.94024 1.95113 1.89726 1.88501 1.89166 1.93313 1.90500 1.79815 1.92447 1.88860 1.94482 1.98378 1.91957 2.16965 2.07775 2.03558 1.93098 1.91429 1.93130 1.88794 1.90140 1.89707 2.12942 2.01763 2.13613 2.13553 2.06577 2.08189 2.07741 2.09430 2.11147 2.08197 2.11491 2.08630 2.15205 2.03143 2.09970 1.92344 2.14261 2.21713 2.00036 2.12707 2.15573 2.07990 2.08273 2.11949 2.08415 2.09061 2.10843 2.08437 2.09077 2.10805 2.07683 2.10161 2.10474 2.07652 2.10132 2.10535 2.07871 2.07946 2.12501 -0.32416 -2.40475 1.76991 0.57955 2.72310 -1.43891 -0.09308 1.93152 -2.20461 0.44503 -1.63233 2.55074 -0.04769 3.09571 1.63608 -1.55439 -3.06946 -0.00630 1.59385 -2.60191 -0.53709 -1.45318 0.63425 2.69907 0.00753 -3.13411 3.06384 -0.07780 0.00321 -3.13071 -0.00516 3.13648 0.00111 3.13489 1.07015 -1.02057 -3.10995 -0.95256 -3.04329 1.15053 -3.09375 1.09871 -0.99066 -2.97867 0.18605 -0.92074 2.24398 1.23611 -1.88235 -0.61173 1.45142 -2.65103 -2.67277 -0.60962 1.57111 1.38708 -2.83296 -0.65222 1.08877 -3.11312 -1.02033 3.06412 -1.13777 0.95503 -1.00507 1.07623 -3.11416 0.01150 -3.12892 3.13047 -0.00995 3.12994 -0.01338 0.00971 -3.13360 -3.13526 0.00635 0.00523 -3.13634 -0.00476 3.13882 3.13857 -0.00104 -3.13948 0.00023 0.00209 -3.14138 3.13939 -0.00045 -0.00416 3.13919 3.09286 -0.04956 0.00122 -3.14121 -3.09342 0.04953 -0.00185 3.14110 0.00109 -3.13970 -3.13966 0.00273 0.00017 3.13995 3.14039 -0.00301 3.14140 -0.00280 -0.00100 3.13799 3.14115 0.00217 0.00138 -3.13761 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001132 0.000296 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.312298e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7691 1.7664 1.4159 1.4486 1.4283 1.4375 1.376 1.3936 1.3608 1.4516 1.3459 1.321 1.3252 1.3627 1.5432 1.5328 1.5197 1.5107 1.0966 1.0903 1.0866 1.0957 1.0902 1.3989 1.4013 1.0927 1.0936 1.0929 1.3933 1.3865 1.0819 1.3921 1.081 1.3937 1.0832 1.0781 1.0795 1.3898 1.3903 1.3932 1.0833 1.3929 1.0833 1.3916 1.0826 1.3919 1.0826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 108.1447 108.3697 119.2764 121.7585 109.5193 128.541 102.7586 102.9035 106.4962 106.6714 111.5259 111.5186 109.9712 110.5573 100.7617 109.4705 108.5906 116.087 110.0925 111.1674 111.7901 108.7055 108.0026 108.3833 110.7614 109.1488 103.0253 110.2645 108.2082 111.4302 113.6632 109.9835 124.3118 119.046 116.6298 110.6374 109.6803 110.6557 108.1708 108.9419 108.6939 122.006 115.6022 122.3918 122.3567 118.3598 119.2834 119.0268 119.9947 120.9785 119.2883 121.1757 119.5359 123.3041 116.3916 120.3042 110.2049 122.7634 127.0317 114.6121 121.8722 123.5142 119.1704 119.3308 121.4375 119.4129 119.7828 120.8042 119.4259 119.7919 120.7821 118.9937 120.413 120.5933 118.975 120.3967 120.6282 119.101 119.1441 121.7547 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 -18.5617 -137.7722 101.4202 33.2004 156.0172 -82.4494 -5.3457 110.6548 -126.3282 25.5076 -93.516 146.1561 -2.7436 177.3641 93.7412 -89.0632 -175.861 -0.3609 91.3161 -149.0842 -30.7786 -83.2588 36.3409 154.6465 0.4317 -179.5702 175.539 -4.4629 0.1829 -179.3768 -0.2961 179.7059 0.0648 179.6163 61.3213 -58.4679 -178.1807 -54.5719 -174.3612 65.9261 -177.2538 62.957 -56.7558 -170.6725 10.6555 -52.7609 128.5672 70.8191 -107.8529 -35.0523 83.1577 -151.8945 -153.1407 -34.9307 90.0171 79.4714 -162.3187 -37.3709 62.3788 -178.3719 -58.4636 175.5583 -65.1924 54.7159 -57.5884 61.6608 -178.4308 0.6647 -179.2703 179.3659 -0.5691 179.3287 -0.768 0.5558 -179.5409 -179.6396 0.3622 0.2993 -179.6989 -0.2728 179.841 179.8247 -0.0615 -179.8757 0.0126 0.1225 -179.9892 179.8706 -0.0251 -0.2413 179.863 177.2037 -2.8428 0.0693 -179.9772 -177.2356 2.8394 -0.1057 179.9694 0.0619 -179.892 -179.891 0.155 0.0098 179.9043 179.9339 -0.1716 179.9909 -0.1596 -0.0552 179.7943 179.9729 0.1234 0.0786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0517201598 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 0 389.12759999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;8;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2968,.1923,2.1737;-7.6847,.7173,.5882;3.4651,-.3743,-.9968;3.0333,.3006,1.1024;-2.4343,1.6216,-1.8416;3.6211,-2.5163,.7749;4.0794,-2.4686,2.0273;5.5893,-3.4228,.6768;2.5241,-.4448,.0297;4.3013,.7571,-.7653;2.3646,-1.9269,.4018;4.3028,.8171,.7505;1.1788,.1204,-.4144;5.651,.5419,-1.3993;.1416,.427,.4644;.9318,.3151,-1.771;-1.0754,.9237,.0229;-.2767,.7958,-2.2403;-1.2821,1.1026,-1.3371;4.5342,-3.0802,-.0208;5.2587,-3.0249,1.9221;-3.6343,1.377,-1.2316;-4.5188,2.4388,-1.1191;-3.9947,.1081,-.7961;-5.7733,2.2355,-.5661;-5.2432,-.0925,-.2306;-6.1243,.9721,-.118;3.83,1.6574,-1.1805;1.9624,-2.4732,-.4512;1.6689,-2.0469,1.2292;5.1065,.2071,1.1805;4.4,1.8335,1.1341;5.5735,.4629,-2.4838;6.3006,1.3893,-1.1779;6.1305,-.361,-1.018;1.705,.0764,-2.4878;-1.8449,1.1695,.7428;-.4378,.9338,-3.3014;4.3849,-3.2269,-1.0787;5.9049,-3.1569,2.7762;-4.2327,3.423,-1.4672;-3.3166,-.73,-.8951;-6.4642,3.0632,-.481;-5.5236,-1.0793,.1117; 0.000000 8.154325 0.000000 4.517826 11.314618 0.000000 2.940713 10.738380 2.246855 0.000000 5.062021 5.855593 6.284910 6.348768 0.000000 4.510464 11.760593 2.784097 2.896120 7.786919 0.000000 4.627097 12.272490 3.729425 3.101323 8.609674 1.334499 0.000000 6.581819 13.904887 4.075114 4.536292 9.806441 2.169122 2.239245 0.000000 3.156464 10.289888 1.394316 1.401913 5.688407 2.459613 3.241133 4.322328 0.000000 4.999238 12.062193 1.425811 2.303141 6.875601 3.681033 4.272388 4.605498 2.288007 0.000000 3.450585 10.392994 2.361649 2.428902 6.376034 1.437162 2.424130 3.565386 1.536360 3.509494 0.000000 4.296965 11.989014 2.274740 1.415030 7.263300 3.402480 3.532139 4.431425 2.296896 1.517041 3.377546 0.000000 2.735198 8.939910 2.410613 2.402610 4.164703 3.785693 4.591141 5.761736 1.525356 3.206040 2.502712 3.406242 0.000000 6.446376 13.484109 2.404111 3.628912 8.169074 4.266148 4.824395 4.475833 3.576747 1.506661 4.487654 2.552473 4.598765 0.000000 1.732265 7.832647 3.717866 2.963919 3.657873 4.567970 5.131610 6.674085 2.573968 4.350161 3.238277 4.189241 1.393578 5.817207 0.000000 3.997347 8.942700 2.737151 3.559877 3.611494 4.661589 5.664212 6.454101 2.521019 3.544005 3.435128 4.239562 1.392542 4.739219 2.373611 0.000000 2.653942 6.636634 4.831188 4.293565 2.410440 5.869928 6.488222 7.983579 3.850879 5.436678 4.483622 5.428249 2.432654 6.885691 1.386604 2.759996 0.000000 4.491794 7.930022 4.112929 4.730190 2.344421 5.937513 6.916958 7.792024 3.812705 4.809853 4.622755 5.469687 2.430701 5.992419 2.761599 1.382687 2.403453 0.000000 3.955651 6.696883 4.983266 5.021668 1.360656 6.449708 7.267659 8.470629 4.330159 5.623211 5.049769 5.969202 2.805721 6.956029 2.393515 2.389571 1.387262 1.385934 0.000000 5.786237 12.809826 3.068790 3.865745 8.601269 1.335961 2.185337 1.310451 3.314863 3.915838 2.493133 3.979669 4.653749 4.033291 5.641862 5.250528 6.892048 6.564594 7.284090 0.000000 5.918988 13.539355 4.331597 4.084516 9.743608 2.063138 1.308172 1.348505 4.209033 4.737371 3.448616 4.128850 5.656689 4.889562 6.342342 6.596702 7.701888 7.909741 8.392940 2.074361 0.000000 5.334082 4.489182 7.315923 7.145798 1.368134 8.474902 9.214636 10.571362 6.544890 7.973355 7.040578 8.199986 5.041033 9.324251 4.246893 4.718880 2.885689 3.553688 2.370449 9.383802 10.411885 0.000000 6.251297 3.987676 8.465849 8.157256 2.352640 9.715872 10.388037 11.821884 7.696595 8.985911 8.291766 9.162216 6.191426 10.348976 5.317339 5.885958 3.931513 4.685314 3.508416 10.659355 11.606054 1.386568 0.000000 5.219583 3.987899 7.478066 7.282476 2.412112 8.207108 8.933243 10.319403 6.594175 8.321394 6.783603 8.470196 5.187552 9.674289 4.335892 5.026336 3.139847 4.047511 2.939375 9.138296 10.140548 1.389067 2.410627 0.000000 6.966127 2.700156 9.609572 9.169721 3.626631 10.612846 11.221845 12.754185 8.739912 10.184405 9.191706 10.260294 7.268271 11.579159 6.270461 7.078023 4.913058 5.923548 4.695583 11.610238 12.472690 2.399027 1.385975 2.782423 0.000000 6.045914 2.699488 8.746419 8.392339 3.663721 9.244529 9.882024 11.369092 7.779637 9.597089 7.851313 9.639306 6.428080 10.975027 5.454257 6.377263 4.297382 5.430834 4.282830 10.225779 11.114075 2.397886 2.778807 1.385168 2.411039 0.000000 6.862285 1.731578 9.723260 9.262973 4.124167 10.389411 10.979846 12.536173 8.765005 10.447900 8.985341 10.464433 7.358568 11.852654 6.316531 7.276918 5.051163 6.223371 4.995038 11.403250 12.235677 2.757615 2.394020 2.396150 1.385722 1.386530 0.000000 5.087287 11.687627 2.072327 2.772573 6.299245 4.613713 5.232182 5.687936 2.754830 1.097655 4.183017 2.158349 3.158871 2.146622 4.221830 3.248069 5.103879 4.327871 5.144536 4.928007 5.795757 7.469739 8.385534 7.985897 9.640314 9.289093 10.034345 0.000000 4.094988 10.213909 2.638385 3.354748 6.166885 2.063199 3.259630 3.915229 2.158995 4.000508 1.089885 4.212853 2.709553 4.857551 3.544634 3.252387 4.581622 4.347422 4.908921 2.677329 4.099182 6.837717 8.159563 6.501417 9.056730 7.591795 8.796297 4.591432 0.000000 2.790823 9.774477 3.313395 2.718119 6.302650 2.058621 2.573988 4.191397 2.176391 4.332407 1.087679 3.920342 2.763790 5.428425 3.006251 3.888847 4.220231 4.889102 5.021315 3.292420 3.784639 6.775067 7.995189 6.389243 8.771983 7.329881 8.465426 4.919172 1.758295 0.000000 4.911209 12.815057 2.788014 2.076802 8.246107 3.128539 2.988542 3.696372 2.901379 2.176520 3.560670 1.096783 4.240138 2.657828 5.021103 5.113830 6.330042 6.405268 6.924963 3.546446 3.319477 9.142663 10.144714 9.313947 11.204263 10.449748 11.331538 3.050757 4.442112 4.110958 0.000000 4.539845 12.148355 3.207638 2.053929 7.457020 4.433529 4.405525 5.408557 3.151017 2.185403 4.338127 1.090668 3.963455 3.106647 4.534339 4.772119 5.660548 5.859547 6.239152 5.049395 4.996243 8.387717 9.218854 8.784846 10.322193 9.927847 10.633489 2.390223 5.196402 4.746051 1.773848 0.000000 7.043316 13.611779 2.712468 4.397652 8.116638 4.827650 5.583548 5.008835 4.054666 2.158278 4.932975 3.492959 4.869611 1.090100 6.180466 4.698386 7.120624 5.864675 6.980202 4.438502 5.628128 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4.077099 5.712896 5.095527 6.337349 6.721133 7.711564 8.027898 8.458526 2.102301 0.000000 5.276308 4.516671 7.372518 7.108717 1.393566 8.615899 9.264171 10.753199 6.580589 7.977515 7.188216 8.205136 5.064987 9.323548 4.214537 4.787055 2.822896 3.637905 2.389699 9.607837 10.500739 0.000000 5.661035 4.023713 8.035668 7.508817 2.400299 9.359173 9.888293 11.476074 7.219075 8.430826 7.982127 8.546086 5.745662 9.809377 4.807285 5.571044 3.476142 4.490844 3.260632 10.397193 11.132409 1.389765 0.000000 5.622306 4.023915 8.026641 7.777050 2.402750 8.917177 9.550418 11.086423 7.149130 8.805524 7.483226 8.983121 5.687631 10.151097 4.761738 5.507450 3.447213 4.437623 3.226576 9.936997 10.809984 1.390323 2.424875 0.000000 6.331775 2.729082 9.232170 8.510508 3.671997 10.323368 10.743115 12.469753 8.307333 9.633181 8.964856 9.614730 6.876490 11.050766 5.787524 6.843501 4.492990 5.811162 4.513297 11.434640 12.023024 2.402944 1.393183 2.799240 0.000000 6.296404 2.729938 9.223749 8.748102 3.673533 9.922619 10.431384 12.110436 8.245862 9.963121 8.521786 10.005650 6.827406 11.355497 5.749069 6.791271 4.470097 5.769721 4.488378 11.016048 11.723574 2.403319 2.799632 1.392876 2.431594 0.000000 6.609266 1.766448 9.752259 9.065591 4.142968 10.565802 10.980878 12.748986 8.753425 10.319863 9.191858 10.277119 7.334716 11.748701 6.183158 7.353272 4.892500 6.329261 4.990873 11.702872 12.284637 2.750223 2.399356 2.399137 1.391581 1.391901 0.000000 5.192780 11.408965 2.076957 2.724931 6.347946 4.615226 5.318393 5.680800 2.745311 1.096578 4.175464 2.157997 3.173545 2.163536 4.277018 3.217443 5.164719 4.309784 5.169709 4.876633 5.864697 7.406122 7.761595 8.358931 9.000823 9.521639 9.790349 0.000000 4.126438 10.758289 2.588689 3.374156 6.290957 2.076264 3.285245 3.963505 2.152063 3.966285 1.090255 4.160200 2.768001 4.796937 3.595971 3.363849 4.664999 4.480146 5.026737 2.718826 4.142572 7.128192 8.070888 7.332622 9.095923 8.445269 9.245707 4.559947 0.000000 2.738977 9.995552 3.328285 2.776755 6.319190 2.064684 2.573010 4.221901 2.179714 4.366012 1.086644 3.950217 2.752723 5.476361 2.970347 3.914493 4.200280 4.917497 5.028785 3.322424 3.804364 6.874920 7.645194 7.047773 8.500267 7.965033 8.628852 4.913234 1.773889 0.000000 5.026209 12.591916 2.741901 2.087618 8.305757 2.935067 2.967210 3.379189 2.864422 2.174109 3.448108 1.095682 4.242966 2.700132 5.078004 5.088414 6.396336 6.398381 6.958150 3.188073 3.195179 9.121462 9.515269 9.813119 10.551460 10.820925 11.145563 3.062242 4.272063 4.064101 0.000000 4.769990 11.794075 3.239167 2.057797 7.642880 4.327015 4.373116 5.154763 3.194891 2.197266 4.329978 1.090209 4.070946 3.116284 4.715225 4.836841 5.856450 5.950674 6.389351 4.812368 4.857875 8.402825 8.568655 9.282331 9.596279 10.239701 10.365976 2.422938 5.170242 4.784411 1.790399 0.000000 7.139616 13.533140 2.696995 4.414172 8.097467 4.908192 5.807075 5.153313 4.061164 2.153971 4.938961 3.502259 4.867879 1.092686 6.207471 4.641152 7.138799 5.802052 6.956598 4.465036 5.877329 9.308296 9.863041 10.139013 11.162107 11.406890 11.855166 2.494485 4.997437 5.957625 3.727391 4.058825 0.000000 7.157551 13.878441 3.363836 4.176389 8.817806 5.168839 5.691030 5.207719 4.414257 2.142626 5.412577 2.869182 5.383392 1.093629 6.547801 5.492457 7.583586 6.674424 7.630541 4.859823 5.667245 9.903786 10.261599 10.819957 11.489016 11.991191 12.279385 2.506319 5.802430 6.309621 2.992015 3.044434 1.770679 0.000000 6.806353 13.923015 2.666430 3.868952 8.864318 3.826219 4.483630 3.603883 3.792771 2.154384 4.335223 2.805818 5.047043 1.092929 6.288518 5.286571 7.456851 6.615018 7.588789 3.232426 4.310588 9.947492 10.504104 10.671581 11.711478 11.861772 12.323756 3.071852 4.618843 5.323562 2.505027 3.510678 1.778700 1.776713 0.000000 4.912097 10.088137 2.320420 3.795131 4.487910 4.701223 5.830155 6.284486 2.687549 3.132918 3.646825 4.177493 2.138781 4.043483 3.363672 1.081920 3.856398 2.135512 3.377775 5.060064 6.618392 5.736003 6.526198 6.455647 7.835004 7.775776 8.365193 2.860645 3.378746 4.312920 4.923773 4.832826 3.776293 4.869545 4.622123 0.000000 2.777510 5.558127 5.847964 5.041730 2.713239 6.591815 7.024424 8.753334 4.740243 6.448610 5.248410 6.309531 3.417985 7.915388 2.148397 3.855355 1.080952 3.401340 2.157698 7.740327 8.306694 2.528056 2.991308 2.990459 3.749416 3.748221 4.055902 6.094760 5.469897 4.754634 7.126417 6.526285 8.156509 8.498911 8.392255 4.937271 0.000000 5.620995 8.462806 4.730226 5.640322 2.555863 6.837665 7.888357 8.631770 4.686061 5.378473 5.546417 6.263300 3.424770 6.356577 3.854710 2.156560 3.393564 1.083233 2.145779 7.374563 8.843289 3.946860 4.808771 4.756580 6.161264 6.120326 6.696517 4.788332 5.203739 5.864171 7.150126 6.694095 6.003289 7.034962 7.049248 2.476511 4.292449 0.000000 6.237357 13.342403 2.926600 4.247460 8.572408 2.131760 3.236668 2.153967 3.493509 3.825577 2.844127 4.162533 4.740355 3.778064 5.852847 5.137261 7.039596 6.441853 7.285082 1.078144 3.159852 9.555356 10.418719 9.894803 11.526759 11.053553 11.800053 4.791707 2.665567 3.792834 3.739208 5.231726 3.994660 4.757119 3.068955 4.641349 7.913671 6.970737 0.000000 6.446582 14.242800 5.456587 4.812525 10.719646 3.136492 2.101483 2.155603 5.206374 5.657090 4.480230 4.732061 6.629004 5.854488 7.151881 7.698893 8.530505 8.994042 9.358608 3.144403 1.079481 11.334844 11.902184 11.638067 12.734657 12.486742 12.996220 6.666975 5.181457 4.660440 3.775440 5.353402 6.705772 6.287049 5.046714 7.630271 9.053108 9.838210 4.173551 0.000000 5.762255 4.887688 7.782922 7.252516 2.622279 9.344089 9.871797 11.391499 7.067622 8.007723 8.013883 8.157354 5.636202 9.352026 4.830185 5.403523 3.623041 4.372529 3.321097 10.336491 11.072722 2.144941 1.083341 3.400069 2.158801 3.882831 3.389688 7.242178 8.165408 7.778368 9.177346 8.079340 9.404740 9.711691 10.122175 6.295657 3.333488 4.646683 10.349795 11.834371 0.000000 5.694962 4.888012 7.766462 7.735791 2.626168 8.546540 9.265626 10.688197 6.940927 8.690934 7.112920 8.948499 5.531275 9.975432 4.749866 5.287099 3.573914 4.275426 3.261789 9.503363 10.493296 2.145529 3.400033 1.083330 3.882430 2.158283 3.389428 8.334206 6.825429 6.708067 9.715651 9.369133 9.909579 10.728933 10.427046 6.165806 3.332198 4.550732 9.397828 11.360953 4.283409 0.000000 6.901992 2.867628 9.879643 9.020327 4.550504 11.015959 11.361885 13.131741 8.957893 10.151178 9.700129 10.066185 7.573183 11.570028 6.476997 7.583360 5.258592 6.594670 5.336518 12.143407 12.633293 3.388444 2.154032 3.881766 1.082551 3.410416 2.154486 9.469287 9.911272 9.234300 11.022635 9.936227 11.721382 11.922798 12.269167 8.562555 4.502923 6.940454 12.276871 13.298457 2.495991 4.964976 0.000000 6.844652 2.869590 9.865600 9.413842 4.552493 10.343976 10.835889 12.522684 8.856794 10.699629 8.965811 10.718953 7.494133 12.080603 6.416132 7.499666 5.223953 6.529768 5.299063 11.438362 12.125235 3.388815 3.882248 2.153656 3.410684 1.082638 2.155213 10.331040 8.834103 8.347612 11.475459 11.013923 12.130926 12.767492 12.521858 8.466297 4.501257 6.875795 11.481141 12.875915 4.965465 2.495097 4.301638 0.000000 C19H17Cl2N3O3 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 0 389.12759999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;8;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1586,-1.8293,.8738;-7.6858,-1.491,.4331;3.3056,1.3344,-.2539;2.7081,-.1979,1.3236;-2.9749,1.8699,-.7634;4.2269,-1.2859,-.8688;4.559,-2.3331,-.0658;6.4167,-1.3491,-.8918;2.4559,.227,-.0166;3.736,1.8555,1.0274;2.8496,-.8601,-1.0386;3.8,.5771,1.8466;.9795,.6065,-.1763;5.0389,2.6006,.856;-.0905,-.2232,.1754;.6532,1.8503,-.7333;-1.4193,.1571,-.001;-.6587,2.2577,-.9218;-1.6973,1.4047,-.5526;5.347,-.7115,-1.3451;5.8791,-2.3306,-.1142;-4.0581,1.0446,-.4676;-4.6608,1.1393,.7811;-4.5487,.1877,-1.4464;-5.7801,.3587,1.0616;-5.6671,-.5959,-1.1719;-6.2668,-.4998,.0805;2.9514,2.5145,1.4182;2.732,-.4482,-2.0412;2.2126,-1.7345,-.9356;4.7479,.0498,1.6923;3.6286,.7313,2.9122;4.9077,3.4578,.1912;5.3818,2.9708,1.8262;5.807,1.9435,.4404;1.4594,2.5113,-1.0225;-2.2163,-.5131,.289;-.8892,3.2248,-1.3519;5.3305,.1447,-2.0001;6.4704,-3.0593,.4193;-4.2562,1.8162,1.5239;-4.0583,.1354,-2.411;-6.2633,.4209,2.0283;-6.0632,-1.2674,-1.9231; 0.4323110 0.0640488 0.0600487 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= 711 711 711 711 711 MxSgAt= 44 MxSgA2= 44. 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= 712 RedAO= T EigKep= 1.02D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.15D-07 NBFU= 709 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= 712 712 712 712 712 MxSgAt= 44 MxSgA2= 44. 1 -4.80162320e-01 1.97951478e+00 -5.51216712e-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 17 8 8 8 7 7 7 6 6 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 -0.000746126 -0.001727876 0.016426515 -0.014104475 -0.002257824 0.006370865 0.003713397 -0.007860575 -0.012101558 -0.002006480 0.004028461 0.014842581 -0.000104998 0.006964523 -0.010219608 -0.008472324 0.000652004 -0.009047065 -0.004977859 0.005534645 0.017701169 0.013843734 -0.006521850 -0.002272011 -0.012342588 -0.006100866 -0.003354529 0.007146093 0.008668604 -0.001444662 -0.008193026 -0.002968120 -0.000625714 0.012299390 0.006173639 0.001335368 0.000047220 0.000312834 -0.000662790 0.003465218 -0.000520827 -0.001785150 -0.001530952 0.000852738 -0.007009630 0.003239314 -0.000855375 -0.004196875 -0.003458384 0.002178833 0.003526913 0.000560056 0.000719452 -0.004735817 0.006456328 -0.003729953 0.002181981 -0.003269111 -0.002617304 -0.015936267 0.012334913 -0.003054111 0.012619167 -0.006375654 -0.000423795 0.003961248 0.000589251 0.004292209 -0.001786399 0.002139746 -0.004664396 -0.000803049 -0.002825641 0.004434905 0.000293846 -0.000664094 -0.004898914 0.001305140 0.007187964 0.001241624 -0.003420771 -0.001928644 -0.000835364 0.000247455 0.000971962 0.001024664 -0.001597508 0.000431239 0.001522104 0.000625581 -0.001099559 -0.001951619 -0.000532993 -0.001439982 0.000690118 0.000421880 -0.001343075 -0.000360393 -0.001834765 0.000990129 0.002160215 0.000830869 -0.000584682 -0.001589062 0.001071985 0.001583642 -0.000412033 0.000598589 -0.000615744 -0.000090490 -0.001026495 -0.001378290 0.000467544 -0.000503254 -0.000797969 0.000774340 -0.000028140 0.000199396 0.000125197 0.000584932 0.001468821 0.000153114 -0.000439142 0.001358673 0.000798079 -0.000336602 -0.000968808 0.000447118 0.000356935 -0.000798022 -0.000776217 0.000397773 0.017701169 0.005200740 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.97500975892 -2044.97502625719 -0.000016498271 -2044.97502630958 -0.000000052393 -2044.97502641183 -0.000000102250 -2044.97502641341 -0.000000001581 -2044.97502641456 -0.000000001149 -2044.97502641472 -0.000000000156 -2044.97502641475 -0.000000000036 -2044.97502641459 0.000000000166 -2044.97502641 9 2.038183756639e+03 -1.017525941959e+04 3.408563070132e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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) PT775744.800S 2021-07-20T01:05:47.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl Cl O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.455165 0.310379 0.044418 0.115444 -0.000994 0.246562 -0.177591 -0.246841 -0.556271 0.333779 -0.900275 -0.239928 0.450746 -0.655828 -0.084305 -0.139844 0.359056 -0.515815 -0.914647 0.003367 -0.028667 -0.618549 -0.213392 0.148075 -0.602472 -0.526982 0.858075 0.184699 0.222857 0.228301 0.182013 0.186104 0.168605 0.169857 0.165495 0.164921 0.196600 0.162148 0.184276 0.166107 0.166590 0.183924 0.183321 0.181518 -0.00000 -101.56054 -101.55868 -19.17827 -19.14591 -19.14095 -14.40581 -14.34450 -14.31358 -10.30201 -10.25656 -10.25217 -10.24833 -10.24606 -10.24129 -10.23068 -10.22260 -10.22248 -10.21963 -10.20011 -10.19624 -10.19613 -10.19276 -10.19259 -10.19157 -10.19070 -10.18381 -10.16272 -9.47509 -9.47362 -7.23958 -7.23817 -7.23000 -7.22966 -7.22857 -7.22794 -1.10836 -1.09657 -1.08630 -1.00875 -0.91385 -0.90503 -0.90067 -0.85464 -0.85402 -0.84158 -0.81499 -0.77302 -0.77246 -0.75583 -0.74640 -0.73014 -0.69526 -0.65812 -0.64000 -0.63949 -0.63120 -0.61699 -0.61074 -0.59806 -0.58891 -0.56283 -0.54795 -0.53594 -0.52279 -0.50291 -0.50213 -0.49982 -0.49704 -0.47299 -0.46470 -0.46294 -0.45695 -0.44758 -0.44524 -0.44105 -0.43918 -0.42825 -0.42647 -0.42459 -0.42236 -0.41606 -0.40356 -0.39923 -0.39175 -0.38951 -0.38638 -0.37798 -0.36880 -0.36566 -0.35393 -0.34674 -0.34071 -0.33793 -0.32823 -0.32427 -0.31724 -0.30514 -0.29408 -0.29218 -0.28162 -0.27879 -0.26827 -0.26436 -0.25522 -0.24413 -0.04057 -0.03008 -0.02563 -0.02372 -0.00943 0.00010 0.00419 0.00666 0.01013 0.01835 0.01985 0.02583 0.02672 0.03057 0.03312 0.03759 0.03889 0.04430 0.04627 0.04765 0.05221 0.05518 0.05805 0.06111 0.06383 0.07002 0.07439 0.07516 0.07783 0.08012 0.08303 0.08463 0.08597 0.09283 0.09399 0.09711 0.10113 0.10317 0.10653 0.10935 0.10988 0.11591 0.11860 0.12075 0.12370 0.12537 0.12725 0.13080 0.13210 0.13386 0.13708 0.13760 0.14046 0.14426 0.14653 0.14957 0.15115 0.15435 0.15517 0.16265 0.16499 0.16838 0.16997 0.17195 0.17500 0.17768 0.18019 0.18445 0.18731 0.18831 0.18981 0.19270 0.19395 0.19729 0.19978 0.20103 0.20397 0.20531 0.20886 0.20945 0.21219 0.21428 0.21507 0.21911 0.22071 0.22293 0.22419 0.22839 0.22908 0.23269 0.23332 0.23649 0.23791 0.24190 0.24331 0.24527 0.24688 0.25145 0.25334 0.25413 0.25842 0.26119 0.26199 0.26475 0.26666 0.26799 0.27367 0.27567 0.27640 0.28034 0.28434 0.28524 0.28560 0.29082 0.29401 0.29683 0.29785 0.30420 0.30775 0.30987 0.31645 0.31851 0.32207 0.32548 0.32741 0.32833 0.33243 0.33640 0.34025 0.34240 0.34598 0.35219 0.35769 0.36096 0.36307 0.36523 0.37372 0.37559 0.37900 0.38417 0.38544 0.39748 0.40172 0.40630 0.41483 0.41820 0.42658 0.43237 0.43528 0.44239 0.44733 0.45103 0.45500 0.45578 0.46051 0.46451 0.46913 0.47293 0.47647 0.48347 0.48476 0.49320 0.49855 0.50464 0.50964 0.51780 0.52787 0.53793 0.53821 0.54676 0.54831 0.55786 0.55961 0.56525 0.57767 0.58092 0.58195 0.58703 0.59180 0.59484 0.59992 0.60553 0.60979 0.61638 0.62007 0.62144 0.62552 0.63156 0.63349 0.64003 0.64518 0.65616 0.65819 0.66038 0.67099 0.67221 0.68086 0.68373 0.68822 0.69024 0.69629 0.69712 0.70209 0.70633 0.70871 0.71361 0.71723 0.71973 0.72451 0.72793 0.73427 0.73872 0.74483 0.74784 0.75462 0.75611 0.75775 0.76623 0.76775 0.77006 0.77636 0.78131 0.78867 0.80517 0.80773 0.81562 0.82494 0.83726 0.83857 0.84240 0.85059 0.85503 0.85690 0.86050 0.86385 0.86716 0.87072 0.87776 0.88158 0.88396 0.88466 0.88867 0.89106 0.90451 0.91508 0.91710 0.92532 0.93517 0.93624 0.94201 0.94592 0.95008 0.95563 0.96015 0.97260 0.97883 0.98444 0.98698 0.99300 0.99608 1.00240 1.00717 1.00972 1.02023 1.02424 1.03429 1.04366 1.04918 1.05712 1.06555 1.07098 1.07759 1.07842 1.09366 1.09757 1.10510 1.11402 1.11847 1.12415 1.12619 1.13940 1.14998 1.15642 1.17549 1.18740 1.20032 1.20349 1.21106 1.21756 1.24094 1.25304 1.26918 1.27295 1.28351 1.28674 1.29597 1.30039 1.30988 1.31512 1.32592 1.33317 1.34012 1.35083 1.36212 1.37684 1.37977 1.38679 1.41004 1.41597 1.42383 1.45107 1.46005 1.46372 1.47507 1.47700 1.48050 1.49762 1.50167 1.50345 1.52509 1.52779 1.53241 1.54925 1.55662 1.56040 1.56286 1.56507 1.57635 1.57881 1.59298 1.59720 1.60691 1.60969 1.61705 1.61979 1.62648 1.64524 1.65046 1.65574 1.65810 1.67342 1.67656 1.68543 1.68662 1.69368 1.70693 1.70705 1.71403 1.72485 1.72812 1.73437 1.74130 1.74629 1.75034 1.75862 1.76680 1.76812 1.76859 1.77619 1.79262 1.81189 1.82022 1.83086 1.83849 1.85742 1.87426 1.87936 1.88226 1.88695 1.89397 1.90045 1.90343 1.91753 1.92922 1.93420 1.93737 1.94375 1.94599 1.95312 1.96330 1.96879 1.97358 1.98067 1.99332 2.00447 2.01392 2.01846 2.02943 2.03879 2.05692 2.06069 2.06564 2.07448 2.07840 2.08943 2.09929 2.11003 2.11514 2.13229 2.15574 2.17085 2.17889 2.18988 2.19774 2.20959 2.22006 2.22758 2.24965 2.26402 2.27011 2.27339 2.28842 2.30345 2.30966 2.31874 2.32424 2.33824 2.34345 2.36844 2.37048 2.38018 2.39134 2.39839 2.40046 2.41432 2.43230 2.43602 2.44013 2.46838 2.48874 2.49182 2.51773 2.52945 2.53305 2.53705 2.54687 2.55265 2.57581 2.58700 2.59407 2.60396 2.60857 2.62628 2.63185 2.64139 2.65102 2.65591 2.66879 2.67211 2.68060 2.68202 2.68943 2.69742 2.70571 2.72109 2.72285 2.72554 2.73426 2.74450 2.76083 2.76918 2.77091 2.78002 2.78502 2.78919 2.79334 2.80021 2.80856 2.82193 2.82888 2.83330 2.83844 2.85932 2.86895 2.87856 2.88437 2.88698 2.89597 2.91464 2.91696 2.92739 2.93357 2.93921 2.95332 2.95763 2.97681 2.98360 2.99663 3.01186 3.03227 3.05567 3.07016 3.08535 3.10759 3.10961 3.11296 3.11967 3.13641 3.13917 3.14544 3.15162 3.15805 3.19129 3.21060 3.21487 3.22773 3.23072 3.25929 3.30931 3.31596 3.34607 3.35327 3.39174 3.42539 3.43915 3.44477 3.46858 3.49327 3.52668 3.53445 3.56170 3.57390 3.61991 3.63680 3.67120 3.67409 3.68080 3.75022 3.77643 3.80346 3.81716 3.81955 3.84292 3.84846 3.87676 3.89211 3.95264 3.97381 3.99803 4.01532 4.07157 4.08964 4.11480 4.11841 4.12841 4.13864 4.15785 4.18229 4.19358 4.24924 4.27569 4.33605 4.36692 4.46645 4.64428 4.81384 4.82625 4.85231 5.09776 5.14232 5.21679 5.26324 5.42767 5.44159 5.45160 5.51299 5.56128 5.77076 5.88579 9.77480 9.83245 23.54451 23.55929 23.75393 23.84818 23.87181 23.89850 23.90287 23.90951 23.94520 23.95485 23.95640 23.95826 23.98414 24.03891 24.04025 24.08424 24.08549 24.17187 24.17245 25.83090 25.93706 26.11957 26.38467 26.59788 26.76261 35.48682 35.54448 35.68040 49.96970 49.98169 50.00892 215.76624 215.83618 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl Cl O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.433154 0.322912 -0.005786 0.072820 -0.023753 0.255068 -0.191656 -0.238202 -0.385646 0.333466 -0.888246 -0.262075 0.514746 -0.634062 -0.100762 -0.027063 0.379896 -0.621874 -1.086287 -0.059680 -0.023082 -0.349538 -0.115217 -0.095066 -0.563261 -0.568725 0.786736 0.188337 0.224192 0.222862 0.185375 0.191485 0.168495 0.171438 0.166937 0.169704 0.206147 0.162645 0.192113 0.172587 0.172674 0.172279 0.187020 0.186893 -0.00000 -5.98956021e-01 2.18946365e+00 -2.94147866e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5224 5.5651 -0.7476 5.8178 -202.7005 -172.6097 -159.6168 15.6584 7.5666 7.3523 -24.3915 5.6993 18.6922 15.6584 7.5666 7.3523 -57.8278 24.9359 5.5863 29.2737 102.5341 73.1542 -2.9851 10.2097 8.7218 -21.8580 -22470.7624 -2306.4695 -969.7859 253.6187 550.5610 98.7184 -26.6060 29.9468 22.6805 -3605.3791 -3140.6757 -549.2080 59.6772 51.8598 67.3575 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2044.9750264 4.229E-9 3.824E-6 -9.874311,8.5916398,1.2826712,17.6556252,-6.850774,4.6788884 C01 [X(C19H17Cl2N3O3)] -0.2313364 1.0361127 -2.0278009 -0.000001925 0.000003013 -0.000003189 0.000005705 0.000006035 -0.000008080 -0.000000431 -0.000001651 0.000002711 0.000003839 -0.000000809 -0.000001609 -0.000003892 0.000000851 -0.000000646 -0.000001828 -0.000000380 0.000010715 -0.000002916 0.000001096 0.000000427 -0.000003152 -0.000001089 0.000005950 -0.000004010 0.000001409 0.000000381 0.000003405 -0.000003036 -0.000001610 -0.000000986 -0.000003289 0.000002619 -0.000005242 -0.000001946 0.000003322 0.000000535 0.000000248 -0.000004511 0.000000323 -0.000003243 0.000003052 -0.000001207 0.000002040 0.000003815 0.000002145 -0.000004349 0.000000254 -0.000001077 0.000000820 -0.000004587 0.000000756 -0.000002034 0.000001575 0.000011444 0.000002102 -0.000001475 0.000002091 -0.000004219 0.000006422 -0.000003408 -0.000003678 0.000002515 -0.000005508 -0.000008321 -0.000006949 -0.000002590 0.000010031 -0.000001756 0.000005486 0.000003033 -0.000004840 0.000008472 0.000005616 -0.000008602 0.000001124 0.000008133 -0.000004036 -0.000006912 0.000002386 -0.000001160 0.000001515 -0.000002278 0.000000831 -0.000001920 -0.000002169 0.000004159 -0.000004019 0.000000130 0.000003172 -0.000000644 -0.000000322 0.000001941 0.000001083 -0.000000694 -0.000000567 0.000001194 -0.000005545 0.000002404 0.000001928 -0.000004822 0.000001202 0.000000432 -0.000004481 0.000003041 0.000001307 -0.000002149 0.000000880 -0.000000093 0.000003541 -0.000002237 0.000002719 -0.000001895 -0.000001275 -0.000003059 -0.000003488 0.000005939 -0.000004035 -0.000000287 0.000005446 0.000002693 0.000002562 -0.000004822 -0.000000358 0.000002755 -0.000000465 0.000001516 0.000005085 -0.000007456 -0.000000499 0.000005288 -0.000002900 389.12759999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;8;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0689,-.2825,2.0228;-7.5284,1.5033,1.0558;3.4839,-.3705,-1.0618;2.9125,.2844,1.0448;-2.5788,1.067,-2.1428;3.7828,-2.4546,.8514;4.0578,-2.4187,2.1836;5.8828,-3.0567,1.0159;2.5033,-.5321,-.0533;4.2277,.8397,-.778;2.4991,-2.0283,.3245;4.2043,.8374,.7416;1.1173,-.0964,-.5416;5.5919,.7549,-1.4214;-.0046,.0341,.2838;.9285,.1691,-1.9045;-1.2508,.4193,-.2058;-.2986,.5541,-2.4225;-1.3912,.6791,-1.5663;4.8837,-2.8312,.175;5.3249,-2.7891,2.23;-3.7227,1.1572,-1.3521;-4.061,2.3812,-.7873;-4.5313,.0373,-1.1938;-5.2345,2.491,-.0444;-5.7054,.1404,-.4516;-6.0399,1.3673,.1143;3.6613,1.6964,-1.1621;2.2789,-2.6087,-.5719;1.7424,-2.2336,1.0768;4.9957,.201,1.1532;4.2604,1.8333,1.1816;5.5014,.684,-2.5081;6.1671,1.6544,-1.1851;6.1383,-.1172,-1.0533;1.7759,.0693,-2.5697;-2.0909,.5127,.468;-.4224,.7571,-3.4793;4.9056,-2.9234,-.899;5.8597,-2.8755,3.1637;-3.4113,3.2366,-.928;-4.2422,-.9036,-1.6462;-5.5144,3.437,.4013;-6.3475,-.7212,-.3196; Gaussian 16 GINC-CIBELES2-327 PAULAPLA Optimization difenoconazole_RS CONF74 octanol EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] 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 0 389.12759999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;8;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0689,-.2825,2.0228;-7.5284,1.5033,1.0558;3.4839,-.3705,-1.0618;2.9125,.2844,1.0448;-2.5788,1.067,-2.1428;3.7828,-2.4546,.8514;4.0578,-2.4187,2.1836;5.8828,-3.0567,1.0159;2.5033,-.5321,-.0533;4.2277,.8397,-.778;2.4991,-2.0283,.3245;4.2043,.8374,.7416;1.1173,-.0964,-.5416;5.5919,.7549,-1.4214;-.0046,.0341,.2838;.9285,.1691,-1.9045;-1.2508,.4193,-.2058;-.2986,.5541,-2.4225;-1.3912,.6791,-1.5663;4.8837,-2.8312,.175;5.3249,-2.7891,2.23;-3.7227,1.1572,-1.3521;-4.061,2.3812,-.7873;-4.5313,.0373,-1.1938;-5.2345,2.491,-.0444;-5.7054,.1404,-.4516;-6.0399,1.3673,.1143;3.6613,1.6964,-1.1621;2.2789,-2.6087,-.5718;1.7424,-2.2336,1.0768;4.9957,.201,1.1532;4.2604,1.8333,1.1816;5.5014,.684,-2.5081;6.1671,1.6544,-1.1851;6.1383,-.1172,-1.0533;1.7759,.0693,-2.5697;-2.0909,.5127,.468;-.4224,.7571,-3.4793;4.9056,-2.9234,-.899;5.8597,-2.8755,3.1637;-3.4113,3.2366,-.928;-4.2422,-.9036,-1.6462;-5.5144,3.4369,.4013;-6.3475,-.7212,-.3196; Optimization difenoconazole_RS CONF74 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 35 16 16 16 14 14 14 12 12 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 34.9688527 34.9688527 15.9949146 15.9949146 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 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 3 3 0 0 0 2 2 2 0 0 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 14.2400000 14.2400000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/octanol/CONF74/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7691 1.7664 1.4159 1.4486 1.4283 1.4375 1.376 1.3936 1.3608 1.4516 1.3459 1.321 1.3252 1.3627 1.5432 1.5328 1.5197 1.5107 1.0966 1.0903 1.0866 1.0957 1.0902 1.3989 1.4013 1.0927 1.0936 1.0929 1.3933 1.3865 1.0819 1.3921 1.081 1.3937 1.0832 1.0781 1.0795 1.3898 1.3903 1.3932 1.0833 1.3929 1.0833 1.3916 1.0826 1.3919 1.0826 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 108.1447 108.3697 119.2764 121.7585 109.5193 128.541 102.7586 102.9035 106.4962 106.6714 111.5259 111.5186 109.9712 110.5573 100.7617 109.4705 108.5906 116.087 110.0925 111.1674 111.7901 108.7055 108.0026 108.3833 110.7614 109.1488 103.0253 110.2645 108.2082 111.4302 113.6632 109.9835 124.3118 119.046 116.6298 110.6374 109.6803 110.6557 108.1708 108.9419 108.6939 122.006 115.6022 122.3918 122.3567 118.3598 119.2834 119.0268 119.9947 120.9785 119.2883 121.1757 119.5359 123.3041 116.3916 120.3042 110.2049 122.7634 127.0317 114.6121 121.8722 123.5142 119.1704 119.3308 121.4375 119.4129 119.7828 120.8042 119.4259 119.7919 120.7821 118.9937 120.413 120.5933 118.975 120.3967 120.6282 119.101 119.1441 121.7547 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 -18.5617 -137.7722 101.4202 33.2004 156.0172 -82.4494 -5.3457 110.6548 -126.3282 25.5076 -93.516 146.1561 -2.7436 177.3641 93.7412 -89.0632 -175.861 -0.3609 91.3161 -149.0842 -30.7786 -83.2588 36.3409 154.6465 0.4317 -179.5702 175.539 -4.4629 0.1829 -179.3768 -0.2961 179.7059 0.0648 179.6163 61.3213 -58.4679 -178.1807 -54.5719 -174.3612 65.9261 -177.2538 62.957 -56.7558 -170.6725 10.6555 -52.7609 128.5672 70.8191 -107.8529 -35.0523 83.1577 -151.8945 -153.1407 -34.9307 90.0171 79.4714 -162.3187 -37.3709 62.3788 -178.3719 -58.4636 175.5583 -65.1924 54.7159 -57.5884 61.6608 -178.4308 0.6647 -179.2703 179.3659 -0.5691 179.3287 -0.768 0.5558 -179.5409 -179.6396 0.3622 0.2993 -179.6989 -0.2728 179.841 179.8247 -0.0615 -179.8757 0.0126 0.1225 -179.9892 179.8706 -0.0251 -0.2413 179.863 177.2037 -2.8428 0.0693 -179.9772 -177.2356 2.8394 -0.1057 179.9694 0.0619 -179.892 -179.891 0.155 0.0098 179.9043 179.9339 -0.1716 179.9909 -0.1596 -0.0552 179.7943 179.9729 0.1234 0.0786 -179.7708 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00141 0.00243 0.00316 0.00385 0.00534 0.00601 0.00804 0.00827 0.01346 0.01425 0.01685 0.01740 0.01779 0.01807 0.01842 0.02075 0.02141 0.02326 0.02370 0.02477 0.02577 0.02639 0.02704 0.02806 0.02966 0.03012 0.03117 0.03479 0.03645 0.03801 0.04205 0.04243 0.04447 0.04470 0.04732 0.05056 0.05134 0.05763 0.05993 0.07172 0.07305 0.08363 0.08995 0.09117 0.09752 0.10510 0.10680 0.10936 0.10940 0.11053 0.11554 0.11560 0.11585 0.11710 0.11858 0.12114 0.12273 0.12439 0.14702 0.14767 0.15409 0.15423 0.15775 0.17357 0.17415 0.17475 0.18026 0.19283 0.19631 0.19765 0.20583 0.20956 0.21421 0.21629 0.21753 0.23278 0.23402 0.24270 0.24671 0.24977 0.25076 0.25476 0.28067 0.28924 0.29597 0.29701 0.29755 0.30577 0.31775 0.32781 0.33302 0.33499 0.33565 0.33702 0.33944 0.34333 0.34401 0.34602 0.35263 0.35901 0.35910 0.36026 0.36132 0.36182 0.36219 0.36486 0.36572 0.36885 0.37241 0.37761 0.38221 0.40390 0.40781 0.41306 0.43017 0.44193 0.44452 0.45658 0.46593 0.46723 0.48427 0.49784 0.51023 0.51665 0.52116 0.55667 Angle between quadratic step and forces= 70.41 degrees. 1 2 0.00035817 0.00000006 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 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 3.34305 3.33810 2.67564 2.73745 2.69911 2.71657 2.60018 2.63346 2.57146 2.74311 2.54338 2.49632 2.50430 2.57512 2.91624 2.89650 2.87181 2.85472 2.07223 2.06028 2.05346 2.07054 2.06020 2.64360 2.64801 2.06488 2.06666 2.06534 2.63296 2.62011 2.04453 2.63077 2.04270 2.63376 2.04701 2.03740 2.03992 2.62628 2.62733 2.63273 2.04722 2.63215 2.04720 2.62971 2.04572 2.63031 2.04589 1.88748 1.89141 2.08177 2.12509 1.91147 2.24346 1.79348 1.79600 1.85871 1.86177 1.94649 1.94637 1.91936 1.92959 1.75862 1.91062 1.89526 2.02610 1.92148 1.94024 1.95111 1.89727 1.88500 1.89165 1.93315 1.90501 1.79813 1.92448 1.88859 1.94482 1.98380 1.91957 2.16965 2.07774 2.03557 1.93099 1.91428 1.93131 1.88794 1.90140 1.89707 2.12941 2.01764 2.13614 2.13553 2.06577 2.08189 2.07741 2.09430 2.11147 2.08197 2.11492 2.08629 2.15206 2.03142 2.09970 1.92344 2.14263 2.21712 2.00036 2.12707 2.15573 2.07992 2.08272 2.11948 2.08415 2.09060 2.10843 2.08437 2.09076 2.10805 2.07683 2.10160 2.10475 2.07651 2.10132 2.10536 2.07871 2.07946 2.12502 -0.32396 -2.40458 1.77012 0.57946 2.72301 -1.43901 -0.09330 1.93129 -2.20484 0.44519 -1.63216 2.55090 -0.04789 3.09559 1.63609 -1.55445 -3.06935 -0.00630 1.59377 -2.60201 -0.53719 -1.45314 0.63427 2.69909 0.00754 -3.13409 3.06373 -0.07789 0.00319 -3.13072 -0.00517 3.13646 0.00113 3.13490 1.07026 -1.02046 -3.10984 -0.95246 -3.04318 1.15063 -3.09366 1.09881 -0.99058 -2.97880 0.18597 -0.92085 2.24392 1.23603 -1.88239 -0.61178 1.45138 -2.65106 -2.67281 -0.60966 1.57109 1.38704 -2.83299 -0.65224 1.08872 -3.11318 -1.02038 3.06407 -1.13782 0.95497 -1.00511 1.07618 -3.11421 0.01160 -3.12886 3.13053 -0.00993 3.12988 -0.01340 0.00970 -3.13358 -3.13530 0.00632 0.00522 -3.13634 -0.00476 3.13882 3.13853 -0.00107 -3.13942 0.00022 0.00214 -3.14140 3.13933 -0.00044 -0.00421 3.13920 3.09279 -0.04962 0.00121 -3.14120 -3.09335 0.04956 -0.00184 3.14106 0.00108 -3.13971 -3.13969 0.00271 0.00017 3.13992 3.14044 -0.00299 3.14143 -0.00279 -0.00096 3.13800 3.14112 0.00215 0.00137 -3.13759 -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 0.00001 -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 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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-0.00004 0.00004 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00021 -0.00019 -0.00021 0.00009 0.00009 0.00010 0.00025 0.00026 0.00026 -0.00019 -0.00020 -0.00020 0.00006 0.00002 0.00031 0.00038 -0.00012 -0.00000 0.00003 0.00005 0.00004 -0.00011 -0.00009 -0.00010 -0.00001 -0.00001 0.00012 0.00011 0.00001 -0.00000 0.00001 0.00002 -0.00002 -0.00000 -0.00011 -0.00012 -0.00010 -0.00010 -0.00011 -0.00009 -0.00010 -0.00010 -0.00008 0.00014 0.00012 0.00013 0.00011 0.00011 0.00009 0.00006 0.00006 0.00004 0.00006 0.00005 0.00003 0.00006 0.00006 0.00003 0.00003 0.00003 0.00004 0.00003 0.00004 0.00004 0.00002 0.00003 0.00003 -0.00009 -0.00004 -0.00006 -0.00002 0.00002 -0.00000 0.00000 -0.00002 0.00007 0.00007 0.00003 0.00002 0.00001 -0.00000 0.00003 0.00002 -0.00006 -0.00002 -0.00005 -0.00001 0.00004 0.00000 0.00005 0.00001 0.00008 0.00004 0.00001 -0.00002 -0.00008 -0.00003 -0.00001 0.00003 0.00001 -0.00000 0.00004 0.00003 -0.00000 0.00002 -0.00005 -0.00002 -0.00005 -0.00002 -0.00004 -0.00001 0.00004 0.00002 0.00002 -0.00000 3.34303 3.33807 2.67563 2.73745 2.69912 2.71655 2.60020 2.63346 2.57145 2.74312 2.54339 2.49632 2.50429 2.57511 2.91625 2.89651 2.87182 2.85471 2.07223 2.06028 2.05347 2.07054 2.06020 2.64360 2.64801 2.06488 2.06666 2.06534 2.63296 2.62012 2.04453 2.63077 2.04270 2.63375 2.04701 2.03740 2.03992 2.62629 2.62732 2.63272 2.04722 2.63216 2.04719 2.62972 2.04573 2.63031 2.04589 1.88746 1.89143 2.08175 2.12511 1.91147 2.24345 1.79347 1.79600 1.85870 1.86179 1.94649 1.94634 1.91937 1.92959 1.75862 1.91063 1.89527 2.02610 1.92147 1.94024 1.95113 1.89726 1.88501 1.89166 1.93313 1.90499 1.79815 1.92447 1.88861 1.94482 1.98378 1.91957 2.16964 2.07775 2.03558 1.93098 1.91429 1.93130 1.88794 1.90139 1.89707 2.12941 2.01764 2.13613 2.13553 2.06577 2.08189 2.07741 2.09430 2.11147 2.08197 2.11491 2.08630 2.15203 2.03144 2.09971 1.92344 2.14261 2.21713 2.00036 2.12707 2.15573 2.07988 2.08275 2.11949 2.08415 2.09060 2.10844 2.08436 2.09078 2.10804 2.07683 2.10161 2.10474 2.07652 2.10131 2.10535 2.07871 2.07946 2.12501 -0.32417 -2.40477 1.76990 0.57955 2.72311 -1.43891 -0.09305 1.93155 -2.20458 0.44500 -1.63236 2.55071 -0.04783 3.09561 1.63641 -1.55407 -3.06947 -0.00630 1.59380 -2.60196 -0.53715 -1.45325 0.63418 2.69899 0.00753 -3.13410 3.06385 -0.07778 0.00320 -3.13072 -0.00516 3.13648 0.00112 3.13489 1.07015 -1.02057 -3.10994 -0.95256 -3.04328 1.15054 -3.09376 1.09870 -0.99066 -2.97866 0.18609 -0.92072 2.24403 1.23614 -1.88230 -0.61171 1.45144 -2.65102 -2.67275 -0.60960 1.57113 1.38710 -2.83294 -0.65221 1.08875 -3.11314 -1.02035 3.06410 -1.13779 0.95501 -1.00508 1.07621 -3.11418 0.01152 -3.12890 3.13046 -0.00995 3.12990 -0.01341 0.00970 -3.13360 -3.13523 0.00639 0.00525 -3.13631 -0.00475 3.13882 3.13856 -0.00105 -3.13948 0.00020 0.00208 -3.14142 3.13937 -0.00044 -0.00416 3.13921 3.09286 -0.04957 0.00122 -3.14122 -3.09342 0.04953 -0.00186 3.14109 0.00109 -3.13971 -3.13965 0.00273 0.00017 3.13994 3.14039 -0.00302 3.14139 -0.00281 -0.00100 3.13799 3.14116 0.00217 0.00139 -3.13760 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001708 0.000358 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.768607e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7691 1.7664 1.4159 1.4486 1.4283 1.4375 1.376 1.3936 1.3608 1.4516 1.3459 1.321 1.3252 1.3627 1.5432 1.5328 1.5197 1.5107 1.0966 1.0903 1.0866 1.0957 1.0902 1.3989 1.4013 1.0927 1.0936 1.0929 1.3933 1.3865 1.0819 1.3921 1.081 1.3937 1.0832 1.0781 1.0795 1.3898 1.3903 1.3932 1.0833 1.3929 1.0833 1.3916 1.0826 1.3919 1.0826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 108.1447 108.3697 119.2764 121.7585 109.5193 128.541 102.7586 102.9035 106.4962 106.6714 111.5259 111.5186 109.9712 110.5573 100.7617 109.4705 108.5906 116.087 110.0925 111.1674 111.7901 108.7055 108.0026 108.3833 110.7614 109.1488 103.0253 110.2645 108.2082 111.4302 113.6632 109.9835 124.3118 119.046 116.6298 110.6374 109.6803 110.6557 108.1708 108.9419 108.6939 122.006 115.6022 122.3918 122.3567 118.3598 119.2834 119.0268 119.9947 120.9785 119.2883 121.1757 119.5359 123.3041 116.3916 120.3042 110.2049 122.7634 127.0317 114.6121 121.8722 123.5142 119.1704 119.3308 121.4375 119.4129 119.7828 120.8042 119.4259 119.7919 120.7821 118.9937 120.413 120.5933 118.975 120.3967 120.6282 119.101 119.1441 121.7547 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 -18.5617 -137.7722 101.4202 33.2004 156.0172 -82.4494 -5.3457 110.6548 -126.3282 25.5076 -93.516 146.1561 -2.7436 177.3641 93.7412 -89.0632 -175.861 -0.3609 91.3161 -149.0842 -30.7786 -83.2588 36.3409 154.6465 0.4317 -179.5702 175.539 -4.4629 0.1829 -179.3768 -0.2961 179.7059 0.0648 179.6163 61.3213 -58.4679 -178.1807 -54.5719 -174.3612 65.9261 -177.2538 62.957 -56.7558 -170.6725 10.6555 -52.7609 128.5672 70.8191 -107.8529 -35.0523 83.1577 -151.8945 -153.1407 -34.9307 90.0171 79.4714 -162.3187 -37.3709 62.3788 -178.3719 -58.4636 175.5583 -65.1924 54.7159 -57.5884 61.6608 -178.4308 0.6647 -179.2703 179.3659 -0.5691 179.3287 -0.768 0.5558 -179.5409 -179.6396 0.3622 0.2993 -179.6989 -0.2728 179.841 179.8247 -0.0615 -179.8757 0.0126 0.1225 -179.9892 179.8706 -0.0251 -0.2413 179.863 177.2037 -2.8428 0.0693 -179.9772 -177.2356 2.8394 -0.1057 179.9694 0.0619 -179.892 -179.891 0.155 0.0098 179.9043 179.9339 -0.1716 179.9909 -0.1596 -0.0552 179.7943 179.9729 0.1234 0.0786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 739 A 712 A 712 1142 739 105 105 2683.5933703240 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 -0.0519499685 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 7.864025 0.000000 4.602663 11.369484 0.000000 3.060030 10.511791 2.278880 0.000000 5.117022 5.909285 6.323869 6.397513 0.000000 4.459035 11.985354 2.844849 2.880448 7.863634 0.000000 4.527708 12.283834 3.880325 3.148813 8.655173 1.360760 0.000000 6.520079 14.165263 4.157795 4.470635 9.928802 2.190819 2.258620 0.000000 3.209153 10.295965 1.415888 1.428310 5.722823 2.480265 3.313524 4.351791 0.000000 5.138027 11.916752 1.448595 2.315337 6.945752 3.702063 4.406436 4.597736 2.319619 0.000000 3.440664 10.656351 2.374851 2.457351 6.438475 1.451592 2.457257 3.603451 1.543210 3.525485 0.000000 4.471831 11.755777 2.286927 1.437549 7.374495 3.320683 3.564099 4.249296 2.323957 1.519698 3.360645 0.000000 2.776676 8.936303 2.438586 2.425882 4.192627 3.821866 4.633194 5.822347 1.532762 3.256883 2.528246 3.471107 0.000000 6.591033 13.372991 2.416469 3.671891 8.208371 4.328911 5.041943 4.533607 3.614875 1.510651 4.512150 2.571105 4.639056 0.000000 1.769065 7.704635 3.760862 3.025119 3.685386 4.567280 5.111568 6.689587 2.593020 4.437245 3.244063 4.309276 1.398931 5.894733 0.000000 4.045565 9.058825 2.744324 3.556443 3.628263 4.756640 5.762068 6.593893 2.529523 3.550177 3.501973 4.263718 1.401269 4.724752 2.382824 0.000000 2.683487 6.494147 4.875886 4.349240 2.436161 5.891914 6.476508 8.028974 3.875815 5.524386 4.509391 5.552578 2.446759 6.957927 1.393304 2.774484 0.000000 4.538257 8.078921 4.124779 4.733568 2.353843 6.035603 7.002267 7.941682 3.826686 4.824314 4.694908 5.510727 2.442446 5.978299 2.771504 1.386503 2.416325 0.000000 3.992270 6.724546 5.012256 5.049340 1.375954 6.514237 7.304053 8.575248 4.350065 5.676247 5.102912 6.054853 2.818450 6.984968 2.400354 2.399072 1.392145 1.393727 0.000000 5.752615 13.176616 3.089337 3.788038 8.732525 1.345900 2.210652 1.325216 3.317288 3.848860 2.520549 3.773716 4.709426 3.988721 5.667216 5.382318 6.952961 6.712924 7.397863 0.000000 5.826809 13.601861 4.480521 4.083004 9.821411 2.095390 1.320997 1.362695 4.274273 4.839425 3.492130 4.077099 5.712896 5.095527 6.337349 6.721133 7.711564 8.027898 8.458526 2.102301 0.000000 5.276308 4.516671 7.372518 7.108717 1.393566 8.615899 9.264171 10.753199 6.580589 7.977515 7.188216 8.205136 5.064987 9.323548 4.214537 4.787055 2.822896 3.637905 2.389699 9.607837 10.500739 0.000000 5.661035 4.023713 8.035668 7.508817 2.400299 9.359173 9.888293 11.476074 7.219075 8.430826 7.982127 8.546086 5.745662 9.809377 4.807285 5.571044 3.476142 4.490844 3.260632 10.397193 11.132409 1.389765 0.000000 5.622306 4.023915 8.026641 7.777050 2.402750 8.917177 9.550418 11.086423 7.149130 8.805524 7.483226 8.983121 5.687631 10.151097 4.761738 5.507450 3.447213 4.437623 3.226576 9.936997 10.809984 1.390323 2.424875 0.000000 6.331775 2.729082 9.232170 8.510508 3.671997 10.323368 10.743115 12.469753 8.307333 9.633181 8.964856 9.614730 6.876490 11.050766 5.787524 6.843501 4.492990 5.811162 4.513297 11.434640 12.023024 2.402944 1.393183 2.799240 0.000000 6.296404 2.729938 9.223749 8.748102 3.673533 9.922619 10.431384 12.110436 8.245862 9.963121 8.521786 10.005650 6.827406 11.355497 5.749069 6.791271 4.470097 5.769721 4.488378 11.016048 11.723574 2.403319 2.799632 1.392876 2.431594 0.000000 6.609266 1.766448 9.752259 9.065591 4.142968 10.565802 10.980878 12.748986 8.753425 10.319863 9.191858 10.277119 7.334716 11.748701 6.183158 7.353272 4.892500 6.329261 4.990873 11.702872 12.284637 2.750223 2.399356 2.399137 1.391581 1.391901 0.000000 5.192780 11.408965 2.076957 2.724931 6.347946 4.615226 5.318393 5.680800 2.745311 1.096578 4.175464 2.157997 3.173545 2.163536 4.277018 3.217443 5.164719 4.309784 5.169709 4.876633 5.864697 7.406122 7.761595 8.358931 9.000823 9.521639 9.790349 0.000000 4.126438 10.758289 2.588689 3.374156 6.290957 2.076264 3.285245 3.963505 2.152063 3.966285 1.090255 4.160200 2.768001 4.796937 3.595971 3.363849 4.664999 4.480146 5.026737 2.718826 4.142572 7.128192 8.070888 7.332622 9.095923 8.445269 9.245707 4.559947 0.000000 2.738977 9.995552 3.328285 2.776755 6.319190 2.064684 2.573010 4.221901 2.179714 4.366012 1.086644 3.950217 2.752723 5.476361 2.970347 3.914493 4.200280 4.917497 5.028785 3.322424 3.804364 6.874920 7.645194 7.047773 8.500267 7.965033 8.628852 4.913234 1.773889 0.000000 5.026209 12.591916 2.741901 2.087618 8.305757 2.935067 2.967210 3.379189 2.864422 2.174109 3.448108 1.095682 4.242966 2.700132 5.078004 5.088414 6.396336 6.398381 6.958150 3.188073 3.195179 9.121462 9.515269 9.813119 10.551460 10.820925 11.145563 3.062242 4.272063 4.064101 0.000000 4.769990 11.794075 3.239167 2.057797 7.642880 4.327015 4.373116 5.154763 3.194891 2.197266 4.329978 1.090209 4.070946 3.116284 4.715225 4.836841 5.856450 5.950674 6.389351 4.812368 4.857875 8.402825 8.568655 9.282331 9.596279 10.239701 10.365976 2.422938 5.170242 4.784411 1.790399 0.000000 7.139616 13.533140 2.696995 4.414172 8.097467 4.908192 5.807075 5.153313 4.061164 2.153971 4.938961 3.502259 4.867879 1.092686 6.207471 4.641152 7.138799 5.802052 6.956598 4.465036 5.877329 9.308296 9.863041 10.139013 11.162107 11.406890 11.855166 2.494485 4.997437 5.957625 3.727391 4.058825 0.000000 7.157551 13.878441 3.363836 4.176389 8.817806 5.168839 5.691030 5.207719 4.414257 2.142626 5.412577 2.869182 5.383392 1.093629 6.547801 5.492457 7.583586 6.674424 7.630541 4.859823 5.667245 9.903786 10.261599 10.819957 11.489016 11.991191 12.279385 2.506319 5.802430 6.309621 2.992015 3.044434 1.770679 0.000000 6.806353 13.923015 2.666430 3.868952 8.864318 3.826219 4.483630 3.603883 3.792771 2.154384 4.335223 2.805818 5.047043 1.092929 6.288518 5.286571 7.456851 6.615018 7.588789 3.232426 4.310588 9.947492 10.504104 10.671581 11.711478 11.861772 12.323756 3.071852 4.618843 5.323562 2.505027 3.510678 1.778700 1.776713 0.000000 4.912097 10.088137 2.320420 3.795131 4.487910 4.701223 5.830155 6.284486 2.687549 3.132918 3.646825 4.177493 2.138781 4.043483 3.363672 1.081920 3.856398 2.135512 3.377775 5.060064 6.618392 5.736003 6.526198 6.455647 7.835004 7.775776 8.365193 2.860645 3.378746 4.312920 4.923773 4.832826 3.776293 4.869545 4.622123 0.000000 2.777510 5.558127 5.847964 5.041730 2.713239 6.591815 7.024424 8.753334 4.740243 6.448610 5.248410 6.309531 3.417985 7.915388 2.148397 3.855355 1.080952 3.401340 2.157698 7.740327 8.306694 2.528056 2.991308 2.990459 3.749416 3.748221 4.055902 6.094760 5.469897 4.754634 7.126417 6.526285 8.156509 8.498911 8.392255 4.937271 0.000000 5.620995 8.462806 4.730226 5.640322 2.555863 6.837665 7.888357 8.631770 4.686061 5.378473 5.546417 6.263300 3.424770 6.356577 3.854710 2.156560 3.393564 1.083233 2.145779 7.374563 8.843289 3.946860 4.808771 4.756580 6.161264 6.120326 6.696517 4.788332 5.203739 5.864171 7.150126 6.694095 6.003289 7.034962 7.049248 2.476511 4.292449 0.000000 6.237357 13.342403 2.926600 4.247460 8.572408 2.131760 3.236668 2.153967 3.493509 3.825577 2.844127 4.162533 4.740355 3.778064 5.852847 5.137261 7.039596 6.441853 7.285082 1.078144 3.159852 9.555356 10.418719 9.894803 11.526759 11.053553 11.800053 4.791707 2.665567 3.792834 3.739208 5.231726 3.994660 4.757119 3.068955 4.641349 7.913671 6.970737 0.000000 6.446582 14.242800 5.456587 4.812525 10.719646 3.136492 2.101483 2.155603 5.206374 5.657090 4.480230 4.732061 6.629004 5.854488 7.151881 7.698893 8.530505 8.994042 9.358608 3.144403 1.079481 11.334844 11.902184 11.638067 12.734657 12.486742 12.996220 6.666975 5.181457 4.660440 3.775440 5.353402 6.705772 6.287049 5.046714 7.630271 9.053108 9.838210 4.173551 0.000000 5.762255 4.887688 7.782922 7.252516 2.622279 9.344089 9.871797 11.391499 7.067622 8.007723 8.013883 8.157354 5.636202 9.352026 4.830185 5.403523 3.623041 4.372529 3.321097 10.336491 11.072722 2.144941 1.083341 3.400069 2.158801 3.882831 3.389688 7.242178 8.165408 7.778368 9.177346 8.079340 9.404740 9.711691 10.122175 6.295657 3.333488 4.646683 10.349795 11.834371 0.000000 5.694962 4.888012 7.766462 7.735791 2.626168 8.546540 9.265626 10.688197 6.940927 8.690934 7.112920 8.948499 5.531275 9.975432 4.749866 5.287099 3.573914 4.275426 3.261789 9.503363 10.493296 2.145529 3.400033 1.083330 3.882430 2.158283 3.389428 8.334206 6.825429 6.708067 9.715651 9.369133 9.909579 10.728933 10.427046 6.165806 3.332198 4.550732 9.397828 11.360953 4.283409 0.000000 6.901992 2.867628 9.879643 9.020327 4.550504 11.015959 11.361885 13.131741 8.957893 10.151178 9.700129 10.066185 7.573183 11.570028 6.476997 7.583360 5.258592 6.594670 5.336518 12.143407 12.633293 3.388444 2.154032 3.881766 1.082551 3.410416 2.154486 9.469287 9.911272 9.234300 11.022635 9.936227 11.721382 11.922798 12.269167 8.562555 4.502923 6.940454 12.276871 13.298457 2.495991 4.964976 0.000000 6.844652 2.869590 9.865600 9.413842 4.552493 10.343976 10.835889 12.522684 8.856794 10.699629 8.965811 10.718953 7.494133 12.080603 6.416132 7.499666 5.223953 6.529768 5.299063 11.438362 12.125235 3.388815 3.882248 2.153656 3.410684 1.082638 2.155213 10.331040 8.834103 8.347612 11.475459 11.013923 12.130926 12.767492 12.521858 8.466297 4.501257 6.875795 11.481141 12.875915 4.965465 2.495097 4.301638 0.000000 C19H17Cl2N3O3 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 0 389.12759999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;8;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1586,-1.8293,.8738;-7.6858,-1.491,.4331;3.3056,1.3344,-.2539;2.7081,-.1979,1.3236;-2.9749,1.8699,-.7634;4.2269,-1.2859,-.8688;4.559,-2.3331,-.0658;6.4167,-1.3491,-.8918;2.4559,.227,-.0166;3.736,1.8555,1.0274;2.8496,-.8601,-1.0386;3.8,.5771,1.8466;.9795,.6065,-.1763;5.0389,2.6006,.856;-.0905,-.2232,.1754;.6532,1.8503,-.7333;-1.4193,.1571,-.001;-.6587,2.2577,-.9218;-1.6973,1.4047,-.5526;5.347,-.7115,-1.3451;5.8791,-2.3306,-.1142;-4.0581,1.0446,-.4676;-4.6608,1.1393,.7811;-4.5487,.1877,-1.4464;-5.7801,.3587,1.0616;-5.6671,-.5959,-1.1719;-6.2668,-.4998,.0805;2.9514,2.5145,1.4182;2.732,-.4482,-2.0412;2.2126,-1.7345,-.9356;4.7479,.0498,1.6923;3.6286,.7313,2.9122;4.9077,3.4578,.1912;5.3818,2.9708,1.8262;5.807,1.9435,.4404;1.4594,2.5113,-1.0225;-2.2163,-.5131,.289;-.8892,3.2248,-1.3519;5.3305,.1447,-2.0001;6.4704,-3.0593,.4193;-4.2562,1.8162,1.5239;-4.0583,.1354,-2.411;-6.2633,.4209,2.0283;-6.0632,-1.2674,-1.9231; 0.4323110 0.0640488 0.0600487 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= 712 RedAO= T EigKep= 1.02D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.15D-07 NBFU= 709 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= 712 712 712 712 712 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97502641481 -2044.97502641 1 2.038183755748e+03 -1.017525941559e+04 3.408563067021e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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. 13680 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= 720000000 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= 6.34D-14 1.00D-09 XBig12= 3.24D+02 5.86D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 6.34D-14 1.00D-09 XBig12= 6.13D+01 1.01D+00. 132 vectors produced by pass 2 Test12= 6.34D-14 1.00D-09 XBig12= 4.85D-01 4.96D-02. 132 vectors produced by pass 3 Test12= 6.34D-14 1.00D-09 XBig12= 2.48D-03 3.34D-03. 132 vectors produced by pass 4 Test12= 6.34D-14 1.00D-09 XBig12= 7.08D-06 2.21D-04. 125 vectors produced by pass 5 Test12= 6.34D-14 1.00D-09 XBig12= 1.49D-08 1.10D-05. 64 vectors produced by pass 6 Test12= 6.34D-14 1.00D-09 XBig12= 2.23D-11 3.65D-07. 3 vectors produced by pass 7 Test12= 6.34D-14 1.00D-09 XBig12= 2.81D-14 1.80D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 852 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 366.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 452.895 28.247 348.721 -7.647 -25.328 299.292 468.561 35.314 407.656 -12.739 -37.293 355.081 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT156678.400S 2021-07-20T03:49:30.000 -101.56054 -101.55868 -19.17827 -19.14591 -19.14095 -14.40581 -14.34450 -14.31358 -10.30201 -10.25656 -10.25217 -10.24833 -10.24606 -10.24129 -10.23068 -10.22260 -10.22248 -10.21963 -10.20011 -10.19624 -10.19613 -10.19276 -10.19259 -10.19157 -10.19070 -10.18381 -10.16272 -9.47509 -9.47362 -7.23958 -7.23817 -7.23000 -7.22966 -7.22857 -7.22794 -1.10836 -1.09657 -1.08630 -1.00875 -0.91385 -0.90503 -0.90067 -0.85464 -0.85402 -0.84158 -0.81499 -0.77302 -0.77246 -0.75583 -0.74640 -0.73014 -0.69526 -0.65812 -0.64000 -0.63949 -0.63120 -0.61699 -0.61074 -0.59806 -0.58891 -0.56283 -0.54795 -0.53594 -0.52279 -0.50291 -0.50213 -0.49982 -0.49704 -0.47299 -0.46470 -0.46294 -0.45695 -0.44758 -0.44524 -0.44105 -0.43918 -0.42825 -0.42647 -0.42459 -0.42236 -0.41606 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1.71403 1.72485 1.72812 1.73437 1.74130 1.74629 1.75034 1.75862 1.76680 1.76812 1.76859 1.77619 1.79262 1.81189 1.82022 1.83086 1.83849 1.85742 1.87426 1.87936 1.88226 1.88695 1.89397 1.90045 1.90343 1.91753 1.92922 1.93420 1.93737 1.94375 1.94599 1.95312 1.96330 1.96879 1.97358 1.98067 1.99332 2.00447 2.01392 2.01847 2.02943 2.03879 2.05692 2.06069 2.06564 2.07448 2.07840 2.08943 2.09929 2.11003 2.11514 2.13229 2.15574 2.17085 2.17889 2.18988 2.19774 2.20959 2.22006 2.22758 2.24965 2.26402 2.27011 2.27339 2.28842 2.30345 2.30966 2.31874 2.32424 2.33824 2.34345 2.36844 2.37048 2.38018 2.39134 2.39839 2.40046 2.41432 2.43230 2.43602 2.44013 2.46838 2.48874 2.49182 2.51773 2.52945 2.53305 2.53705 2.54687 2.55265 2.57581 2.58700 2.59407 2.60396 2.60857 2.62628 2.63185 2.64139 2.65102 2.65591 2.66879 2.67211 2.68060 2.68202 2.68943 2.69742 2.70571 2.72109 2.72285 2.72554 2.73426 2.74450 2.76083 2.76918 2.77091 2.78002 2.78502 2.78919 2.79334 2.80021 2.80856 2.82193 2.82888 2.83330 2.83844 2.85932 2.86895 2.87856 2.88437 2.88698 2.89597 2.91464 2.91696 2.92739 2.93357 2.93921 2.95332 2.95763 2.97681 2.98360 2.99663 3.01186 3.03227 3.05567 3.07016 3.08535 3.10759 3.10961 3.11296 3.11967 3.13641 3.13917 3.14544 3.15162 3.15805 3.19129 3.21060 3.21487 3.22773 3.23072 3.25929 3.30931 3.31596 3.34607 3.35327 3.39174 3.42539 3.43915 3.44477 3.46858 3.49327 3.52668 3.53445 3.56170 3.57390 3.61991 3.63680 3.67120 3.67409 3.68080 3.75022 3.77643 3.80346 3.81716 3.81955 3.84292 3.84846 3.87676 3.89211 3.95264 3.97381 3.99803 4.01532 4.07157 4.08964 4.11480 4.11841 4.12841 4.13864 4.15785 4.18229 4.19358 4.24924 4.27569 4.33605 4.36692 4.46645 4.64428 4.81384 4.82625 4.85231 5.09776 5.14232 5.21679 5.26324 5.42767 5.44159 5.45160 5.51299 5.56128 5.77076 5.88579 9.77480 9.83245 23.54451 23.55929 23.75393 23.84818 23.87181 23.89850 23.90287 23.90951 23.94520 23.95485 23.95640 23.95826 23.98414 24.03891 24.04025 24.08424 24.08549 24.17187 24.17245 25.83090 25.93706 26.11957 26.38467 26.59788 26.76261 35.48682 35.54448 35.68040 49.96970 49.98169 50.00892 215.76624 215.83618 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl Cl O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.433154 0.322912 -0.005786 0.072820 -0.023753 0.255068 -0.191656 -0.238202 -0.385646 0.333466 -0.888246 -0.262075 0.514746 -0.634062 -0.100762 -0.027063 0.379896 -0.621874 -1.086286 -0.059680 -0.023082 -0.349538 -0.115217 -0.095066 -0.563261 -0.568725 0.786736 0.188337 0.224192 0.222862 0.185375 0.191485 0.168495 0.171438 0.166937 0.169704 0.206147 0.162645 0.192113 0.172587 0.172674 0.172279 0.187020 0.186893 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl O O O N N N C C C C C C C C C C C C C C C C C C C 0.433154 0.322912 -0.005786 0.072820 -0.023753 0.255068 -0.191656 -0.238202 -0.385646 0.521803 -0.441192 0.114785 0.514746 -0.127192 -0.100762 0.142640 0.586043 -0.459229 -1.086286 0.132433 0.149505 -0.349538 0.057457 0.077212 -0.376240 -0.381832 0.786736 -0.00000 -5.98955859e-01 2.18946400e+00 -2.94147271e-01 4.52894682e+02 2.82471608e+01 3.48720580e+02 -7.64735299e+00 -2.53284396e+01 2.99292278e+02 -5.0401 -0.0023 -0.0015 -0.0014 4.2822 5.2771 11.8330 26.0622 31.4556 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.4613 25.9857 31.4374 37.6773 44.4695 45.6401 60.3913 78.9794 95.4498 116.5955 135.7253 152.0946 172.6147 179.5300 195.6687 227.2727 245.3519 269.9441 276.7987 279.6462 311.0468 334.0188 359.6300 385.3288 397.7235 412.2292 427.2700 433.1346 444.9363 463.4513 485.0857 511.2220 541.3228 596.7829 607.4916 627.7348 640.7251 642.4508 657.4725 673.7849 691.1103 705.2977 720.9534 736.4656 752.8496 805.8337 825.0994 826.7607 839.2308 862.5056 867.3707 870.0746 881.2256 899.3199 899.8703 912.5887 937.2598 948.5608 963.3444 965.5930 981.1869 981.4785 985.8780 1021.9082 1027.2796 1030.9385 1052.1760 1072.5482 1087.9136 1095.6921 1123.6697 1140.4382 1143.3971 1157.9300 1161.2999 1179.7038 1182.5990 1207.6569 1212.0210 1228.2798 1233.4675 1241.3123 1250.5234 1286.7016 1290.2550 1313.6525 1314.8311 1318.5020 1332.6098 1347.6311 1360.3778 1388.1056 1395.5979 1403.5364 1420.2746 1423.2596 1425.6111 1459.9981 1474.5897 1479.1334 1484.7507 1503.4876 1510.8297 1511.2550 1533.4513 1600.8756 1618.8736 1622.5643 1637.8905 3017.0774 3029.6704 3032.9183 3100.5571 3102.3298 3106.6972 3116.7204 3170.9151 3192.4551 3193.1417 3193.7720 3206.0605 3207.2714 3209.5538 3214.5576 3246.9903 3268.1138 8.2716 8.7147 6.0561 5.3165 6.4670 3.9139 6.8561 4.7973 5.0047 5.2482 4.0268 7.3145 5.4092 6.5561 7.8179 1.2290 3.1922 6.4054 7.2276 7.8385 6.5516 8.3042 3.8617 4.7425 2.2801 5.4897 3.0339 5.5056 5.5011 3.5774 3.3407 4.3408 3.4653 4.1681 3.6494 4.8665 5.3135 6.1427 5.7116 3.6014 3.7268 7.8354 4.6901 3.3843 4.4054 6.6390 1.2508 3.9264 1.4796 2.3923 1.9473 1.7710 1.4604 1.9458 1.6514 5.5996 2.8109 7.0733 1.6450 1.4411 1.6492 1.3613 2.3321 4.8346 3.6662 6.6777 2.9608 2.7867 2.9573 2.5850 1.2970 2.9140 2.0302 1.7356 1.4095 2.5376 1.2496 3.0596 2.2806 2.0308 1.9570 3.7282 1.6652 2.1784 1.6558 9.7970 1.2995 6.8166 2.0533 1.6749 1.1991 1.8007 1.8513 1.2857 1.9750 2.3406 3.0197 1.3037 1.0680 2.5762 1.0504 2.5716 1.1331 2.2544 3.6599 7.6720 6.1226 7.3152 6.5937 1.0821 1.0649 1.0391 1.0636 1.1021 1.1037 1.1013 1.1037 1.0902 1.0900 1.0900 1.0958 1.0965 1.0935 1.0921 1.0965 1.1003 0.0006 0.0035 0.0035 0.0044 0.0075 0.0048 0.0147 0.0176 0.0269 0.0420 0.0437 0.0997 0.0950 0.1245 0.1764 0.0374 0.1132 0.2750 0.3263 0.3612 0.3735 0.5459 0.2943 0.4149 0.2125 0.5496 0.3263 0.6086 0.6416 0.4527 0.4631 0.6684 0.5983 0.8746 0.7935 1.1298 1.2852 1.4938 1.4547 0.9633 1.0488 2.2964 1.4363 1.0815 1.4711 2.5401 0.5017 1.5813 0.6140 1.0485 0.8632 0.7899 0.6682 0.9272 0.7879 2.7476 1.4548 3.7498 0.8995 0.7917 0.9354 0.7726 1.3355 2.9746 2.2795 4.1816 1.9312 1.8887 2.0622 1.8285 0.9649 2.2330 1.5638 1.3711 1.1200 2.0807 1.0297 2.6291 1.9738 1.8051 1.7543 3.3846 1.5343 2.1249 1.6240 9.9611 1.3236 6.9820 2.1484 1.7922 1.3075 2.0443 2.1244 1.4922 2.3472 2.7934 3.6159 1.6373 1.3683 3.3208 1.3643 3.4250 1.5238 3.0336 5.0705 11.5844 9.4538 11.3470 10.4219 5.8037 5.7591 5.6313 6.0244 6.2494 6.2762 6.3028 6.5381 6.5462 6.5482 6.5507 6.6364 6.6456 6.6370 6.6490 6.8112 6.9239 0.1458 0.4709 0.1876 0.2595 1.1173 3.7732 0.0404 2.4395 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Gaussian 16 20-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] 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 0 389.12759999999975 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/octanol/CON #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 difenoconazole_RS CONF74 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 35 16 16 16 14 14 14 12 12 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 34.9688527 34.9688527 15.9949146 15.9949146 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 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 3 3 0 0 0 2 2 2 0 0 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 14.2400000 14.2400000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2683.5933703240 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 -0.0519499685 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.864025 0.000000 4.602663 11.369484 0.000000 3.060030 10.511791 2.278880 0.000000 5.117022 5.909285 6.323869 6.397513 0.000000 4.459035 11.985354 2.844849 2.880448 7.863634 0.000000 4.527708 12.283834 3.880325 3.148813 8.655173 1.360760 0.000000 6.520079 14.165263 4.157795 4.470635 9.928802 2.190819 2.258620 0.000000 3.209153 10.295965 1.415888 1.428310 5.722823 2.480265 3.313524 4.351791 0.000000 5.138027 11.916752 1.448595 2.315337 6.945752 3.702063 4.406436 4.597736 2.319619 0.000000 3.440664 10.656351 2.374851 2.457351 6.438475 1.451592 2.457257 3.603451 1.543210 3.525485 0.000000 4.471831 11.755777 2.286927 1.437549 7.374495 3.320683 3.564099 4.249296 2.323957 1.519698 3.360645 0.000000 2.776676 8.936303 2.438586 2.425882 4.192627 3.821866 4.633194 5.822347 1.532762 3.256883 2.528246 3.471107 0.000000 6.591033 13.372991 2.416469 3.671891 8.208371 4.328911 5.041943 4.533607 3.614875 1.510651 4.512150 2.571105 4.639056 0.000000 1.769065 7.704635 3.760862 3.025119 3.685386 4.567280 5.111568 6.689587 2.593020 4.437245 3.244063 4.309276 1.398931 5.894733 0.000000 4.045565 9.058825 2.744324 3.556443 3.628263 4.756640 5.762068 6.593893 2.529523 3.550177 3.501973 4.263718 1.401269 4.724752 2.382824 0.000000 2.683487 6.494147 4.875886 4.349240 2.436161 5.891914 6.476508 8.028974 3.875815 5.524386 4.509391 5.552578 2.446759 6.957927 1.393304 2.774484 0.000000 4.538257 8.078921 4.124779 4.733568 2.353843 6.035603 7.002267 7.941682 3.826686 4.824314 4.694908 5.510727 2.442446 5.978299 2.771504 1.386503 2.416325 0.000000 3.992270 6.724546 5.012256 5.049340 1.375954 6.514237 7.304053 8.575248 4.350065 5.676247 5.102912 6.054853 2.818450 6.984968 2.400354 2.399072 1.392145 1.393727 0.000000 5.752615 13.176616 3.089337 3.788038 8.732525 1.345900 2.210652 1.325216 3.317288 3.848860 2.520549 3.773716 4.709426 3.988721 5.667216 5.382318 6.952961 6.712924 7.397863 0.000000 5.826809 13.601861 4.480521 4.083004 9.821411 2.095390 1.320997 1.362695 4.274273 4.839425 3.492130 4.077099 5.712896 5.095527 6.337349 6.721133 7.711564 8.027898 8.458526 2.102301 0.000000 5.276308 4.516671 7.372518 7.108717 1.393566 8.615899 9.264171 10.753199 6.580589 7.977515 7.188216 8.205136 5.064987 9.323548 4.214537 4.787055 2.822896 3.637905 2.389699 9.607837 10.500739 0.000000 5.661035 4.023713 8.035668 7.508817 2.400299 9.359173 9.888293 11.476074 7.219075 8.430826 7.982127 8.546086 5.745662 9.809377 4.807285 5.571044 3.476142 4.490844 3.260632 10.397193 11.132409 1.389765 0.000000 5.622306 4.023915 8.026641 7.777050 2.402750 8.917177 9.550418 11.086423 7.149130 8.805524 7.483226 8.983121 5.687631 10.151097 4.761738 5.507450 3.447213 4.437623 3.226576 9.936997 10.809984 1.390323 2.424875 0.000000 6.331775 2.729082 9.232170 8.510508 3.671997 10.323368 10.743115 12.469753 8.307333 9.633181 8.964856 9.614730 6.876490 11.050766 5.787524 6.843501 4.492990 5.811162 4.513297 11.434640 12.023024 2.402944 1.393183 2.799240 0.000000 6.296404 2.729938 9.223749 8.748102 3.673533 9.922619 10.431384 12.110436 8.245862 9.963121 8.521786 10.005650 6.827406 11.355497 5.749069 6.791271 4.470097 5.769721 4.488378 11.016048 11.723574 2.403319 2.799632 1.392876 2.431594 0.000000 6.609266 1.766448 9.752259 9.065591 4.142968 10.565802 10.980878 12.748986 8.753425 10.319863 9.191858 10.277119 7.334716 11.748701 6.183158 7.353272 4.892500 6.329261 4.990873 11.702872 12.284637 2.750223 2.399356 2.399137 1.391581 1.391901 0.000000 5.192780 11.408965 2.076957 2.724931 6.347946 4.615226 5.318393 5.680800 2.745311 1.096578 4.175464 2.157997 3.173545 2.163536 4.277018 3.217443 5.164719 4.309784 5.169709 4.876633 5.864697 7.406122 7.761595 8.358931 9.000823 9.521639 9.790349 0.000000 4.126438 10.758289 2.588689 3.374156 6.290957 2.076264 3.285245 3.963505 2.152063 3.966285 1.090255 4.160200 2.768001 4.796937 3.595971 3.363849 4.664999 4.480146 5.026737 2.718826 4.142572 7.128192 8.070888 7.332622 9.095923 8.445269 9.245707 4.559947 0.000000 2.738977 9.995552 3.328285 2.776755 6.319190 2.064684 2.573010 4.221901 2.179714 4.366012 1.086644 3.950217 2.752723 5.476361 2.970347 3.914493 4.200280 4.917497 5.028785 3.322424 3.804364 6.874920 7.645194 7.047773 8.500267 7.965033 8.628852 4.913234 1.773889 0.000000 5.026209 12.591916 2.741901 2.087618 8.305757 2.935067 2.967210 3.379189 2.864422 2.174109 3.448108 1.095682 4.242966 2.700132 5.078004 5.088414 6.396336 6.398381 6.958150 3.188073 3.195179 9.121462 9.515269 9.813119 10.551460 10.820925 11.145563 3.062242 4.272063 4.064101 0.000000 4.769990 11.794075 3.239167 2.057797 7.642880 4.327015 4.373116 5.154763 3.194891 2.197266 4.329978 1.090209 4.070946 3.116284 4.715225 4.836841 5.856450 5.950674 6.389351 4.812368 4.857875 8.402825 8.568655 9.282331 9.596279 10.239701 10.365976 2.422938 5.170242 4.784411 1.790399 0.000000 7.139616 13.533140 2.696995 4.414172 8.097467 4.908192 5.807075 5.153313 4.061164 2.153971 4.938961 3.502259 4.867879 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6.618392 5.736003 6.526198 6.455647 7.835004 7.775776 8.365193 2.860645 3.378746 4.312920 4.923773 4.832826 3.776293 4.869545 4.622123 0.000000 2.777510 5.558127 5.847964 5.041730 2.713239 6.591815 7.024424 8.753334 4.740243 6.448610 5.248410 6.309531 3.417985 7.915388 2.148397 3.855355 1.080952 3.401340 2.157698 7.740327 8.306694 2.528056 2.991308 2.990459 3.749416 3.748221 4.055902 6.094760 5.469897 4.754634 7.126417 6.526285 8.156509 8.498911 8.392255 4.937271 0.000000 5.620995 8.462806 4.730226 5.640322 2.555863 6.837665 7.888357 8.631770 4.686061 5.378473 5.546417 6.263300 3.424770 6.356577 3.854710 2.156560 3.393564 1.083233 2.145779 7.374563 8.843289 3.946860 4.808771 4.756580 6.161264 6.120326 6.696517 4.788332 5.203739 5.864171 7.150126 6.694095 6.003289 7.034962 7.049248 2.476511 4.292449 0.000000 6.237357 13.342403 2.926600 4.247460 8.572408 2.131760 3.236668 2.153967 3.493509 3.825577 2.844127 4.162533 4.740355 3.778064 5.852847 5.137261 7.039596 6.441853 7.285082 1.078144 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8.690934 7.112920 8.948499 5.531275 9.975432 4.749866 5.287099 3.573914 4.275426 3.261789 9.503363 10.493296 2.145529 3.400033 1.083330 3.882430 2.158283 3.389428 8.334206 6.825429 6.708067 9.715651 9.369133 9.909579 10.728933 10.427046 6.165806 3.332198 4.550732 9.397828 11.360953 4.283409 0.000000 6.901992 2.867628 9.879643 9.020327 4.550504 11.015959 11.361885 13.131741 8.957893 10.151178 9.700129 10.066185 7.573183 11.570028 6.476997 7.583360 5.258592 6.594670 5.336518 12.143407 12.633293 3.388444 2.154032 3.881766 1.082551 3.410416 2.154486 9.469287 9.911272 9.234300 11.022635 9.936227 11.721382 11.922798 12.269167 8.562555 4.502923 6.940454 12.276871 13.298457 2.495991 4.964976 0.000000 6.844652 2.869590 9.865600 9.413842 4.552493 10.343976 10.835889 12.522684 8.856794 10.699629 8.965811 10.718953 7.494133 12.080603 6.416132 7.499666 5.223953 6.529768 5.299063 11.438362 12.125235 3.388815 3.882248 2.153656 3.410684 1.082638 2.155213 10.331040 8.834103 8.347612 11.475459 11.013923 12.130926 12.767492 12.521858 8.466297 4.501257 6.875795 11.481141 12.875915 4.965465 2.495097 4.301638 0.000000 C19H17Cl2N3O3 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 0 389.12759999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;8;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1586,-1.8293,.8738;-7.6858,-1.491,.4331;3.3056,1.3344,-.2539;2.7081,-.1979,1.3236;-2.9749,1.8699,-.7634;4.2269,-1.2859,-.8688;4.559,-2.3331,-.0658;6.4167,-1.3491,-.8918;2.4559,.227,-.0166;3.736,1.8555,1.0274;2.8496,-.8601,-1.0386;3.8,.5771,1.8466;.9795,.6065,-.1763;5.0389,2.6006,.856;-.0905,-.2232,.1754;.6532,1.8503,-.7333;-1.4193,.1571,-.001;-.6587,2.2577,-.9218;-1.6973,1.4047,-.5526;5.347,-.7115,-1.3451;5.8791,-2.3306,-.1142;-4.0581,1.0446,-.4676;-4.6608,1.1393,.7811;-4.5487,.1877,-1.4464;-5.7801,.3587,1.0616;-5.6671,-.5959,-1.1719;-6.2668,-.4998,.0805;2.9514,2.5145,1.4182;2.732,-.4482,-2.0412;2.2126,-1.7345,-.9356;4.7479,.0498,1.6923;3.6286,.7313,2.9122;4.9077,3.4578,.1912;5.3818,2.9708,1.8262;5.807,1.9435,.4404;1.4594,2.5113,-1.0225;-2.2163,-.5131,.289;-.8892,3.2248,-1.3519;5.3305,.1447,-2.0001;6.4704,-3.0593,.4193;-4.2562,1.8162,1.5239;-4.0583,.1354,-2.411;-6.2633,.4209,2.0283;-6.0632,-1.2674,-1.9231; 0.4323110 0.0640488 0.0600487 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= 712 RedAO= T EigKep= 1.02D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.15D-07 NBFU= 709 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= 712 712 712 712 712 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97502641482 -2044.97502641465 0.000000000172 -2044.97502641 2 2.038183756253e+03 -1.017525941405e+04 3.408563064978e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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. PT1975.500S 2021-07-20T03:51:39.000 -101.56054 -101.55868 -19.17827 -19.14591 -19.14095 -14.40581 -14.34450 -14.31358 -10.30201 -10.25656 -10.25217 -10.24833 -10.24606 -10.24129 -10.23068 -10.22260 -10.22248 -10.21963 -10.20011 -10.19624 -10.19613 -10.19276 -10.19259 -10.19157 -10.19070 -10.18381 -10.16272 -9.47509 -9.47362 -7.23958 -7.23817 -7.23000 -7.22966 -7.22857 -7.22794 -1.10836 -1.09657 -1.08630 -1.00875 -0.91385 -0.90503 -0.90067 -0.85464 -0.85402 -0.84158 -0.81499 -0.77302 -0.77246 -0.75583 -0.74640 -0.73014 -0.69526 -0.65812 -0.64000 -0.63949 -0.63120 -0.61699 -0.61074 -0.59806 -0.58891 -0.56283 -0.54795 -0.53594 -0.52279 -0.50291 -0.50213 -0.49982 -0.49704 -0.47299 -0.46470 -0.46294 -0.45695 -0.44758 -0.44524 -0.44105 -0.43918 -0.42825 -0.42647 -0.42459 -0.42236 -0.41606 -0.40356 -0.39923 -0.39175 -0.38951 -0.38638 -0.37798 -0.36880 -0.36566 -0.35393 -0.34674 -0.34071 -0.33793 -0.32823 -0.32427 -0.31724 -0.30514 -0.29408 -0.29218 -0.28162 -0.27879 -0.26827 -0.26436 -0.25522 -0.24413 -0.04057 -0.03008 -0.02563 -0.02372 -0.00943 0.00010 0.00419 0.00666 0.01013 0.01835 0.01985 0.02583 0.02672 0.03057 0.03312 0.03759 0.03889 0.04430 0.04627 0.04765 0.05221 0.05518 0.05805 0.06111 0.06383 0.07002 0.07439 0.07516 0.07783 0.08012 0.08303 0.08463 0.08597 0.09283 0.09399 0.09711 0.10113 0.10317 0.10653 0.10935 0.10988 0.11591 0.11860 0.12075 0.12370 0.12537 0.12725 0.13080 0.13210 0.13386 0.13708 0.13760 0.14046 0.14426 0.14653 0.14957 0.15115 0.15435 0.15517 0.16265 0.16499 0.16838 0.16997 0.17195 0.17500 0.17768 0.18019 0.18445 0.18731 0.18831 0.18981 0.19270 0.19395 0.19729 0.19978 0.20103 0.20397 0.20531 0.20886 0.20945 0.21219 0.21428 0.21507 0.21911 0.22071 0.22293 0.22419 0.22839 0.22908 0.23269 0.23332 0.23649 0.23791 0.24190 0.24331 0.24527 0.24688 0.25145 0.25334 0.25413 0.25842 0.26119 0.26199 0.26475 0.26666 0.26799 0.27367 0.27567 0.27640 0.28034 0.28434 0.28524 0.28560 0.29082 0.29401 0.29683 0.29785 0.30420 0.30775 0.30987 0.31645 0.31851 0.32207 0.32548 0.32741 0.32833 0.33243 0.33640 0.34025 0.34240 0.34598 0.35219 0.35769 0.36096 0.36307 0.36523 0.37372 0.37559 0.37900 0.38417 0.38544 0.39748 0.40172 0.40630 0.41483 0.41820 0.42658 0.43237 0.43528 0.44239 0.44733 0.45103 0.45500 0.45578 0.46051 0.46451 0.46913 0.47293 0.47647 0.48347 0.48476 0.49320 0.49855 0.50464 0.50964 0.51780 0.52787 0.53793 0.53821 0.54676 0.54831 0.55786 0.55961 0.56525 0.57767 0.58092 0.58195 0.58703 0.59180 0.59484 0.59992 0.60553 0.60979 0.61638 0.62007 0.62144 0.62552 0.63156 0.63349 0.64003 0.64518 0.65616 0.65819 0.66038 0.67099 0.67221 0.68086 0.68373 0.68822 0.69024 0.69629 0.69712 0.70209 0.70633 0.70871 0.71361 0.71723 0.71973 0.72451 0.72793 0.73427 0.73872 0.74483 0.74784 0.75462 0.75611 0.75775 0.76623 0.76775 0.77006 0.77636 0.78131 0.78867 0.80517 0.80773 0.81562 0.82494 0.83726 0.83857 0.84240 0.85059 0.85503 0.85690 0.86050 0.86385 0.86716 0.87072 0.87776 0.88158 0.88396 0.88466 0.88867 0.89106 0.90451 0.91508 0.91710 0.92532 0.93517 0.93624 0.94201 0.94592 0.95008 0.95563 0.96015 0.97260 0.97883 0.98444 0.98698 0.99300 0.99608 1.00240 1.00717 1.00972 1.02023 1.02424 1.03429 1.04366 1.04918 1.05712 1.06555 1.07098 1.07759 1.07842 1.09366 1.09757 1.10510 1.11402 1.11847 1.12415 1.12619 1.13940 1.14998 1.15642 1.17549 1.18740 1.20032 1.20349 1.21106 1.21756 1.24094 1.25304 1.26918 1.27295 1.28351 1.28674 1.29597 1.30039 1.30988 1.31512 1.32592 1.33317 1.34012 1.35083 1.36212 1.37684 1.37977 1.38679 1.41004 1.41597 1.42383 1.45107 1.46005 1.46372 1.47507 1.47700 1.48050 1.49762 1.50167 1.50345 1.52509 1.52779 1.53241 1.54925 1.55662 1.56040 1.56286 1.56507 1.57635 1.57881 1.59298 1.59720 1.60691 1.60969 1.61705 1.61979 1.62648 1.64524 1.65046 1.65574 1.65810 1.67342 1.67656 1.68543 1.68662 1.69368 1.70693 1.70705 1.71403 1.72485 1.72812 1.73437 1.74130 1.74629 1.75034 1.75862 1.76680 1.76812 1.76859 1.77619 1.79262 1.81189 1.82022 1.83086 1.83849 1.85742 1.87426 1.87936 1.88226 1.88695 1.89397 1.90045 1.90343 1.91753 1.92922 1.93420 1.93737 1.94375 1.94599 1.95312 1.96330 1.96879 1.97358 1.98067 1.99332 2.00447 2.01392 2.01846 2.02943 2.03879 2.05692 2.06069 2.06564 2.07448 2.07840 2.08943 2.09929 2.11003 2.11514 2.13229 2.15574 2.17085 2.17889 2.18988 2.19774 2.20959 2.22006 2.22758 2.24965 2.26402 2.27011 2.27339 2.28842 2.30345 2.30966 2.31874 2.32424 2.33824 2.34345 2.36844 2.37048 2.38018 2.39134 2.39839 2.40046 2.41432 2.43230 2.43602 2.44013 2.46838 2.48874 2.49182 2.51773 2.52945 2.53305 2.53705 2.54687 2.55265 2.57581 2.58700 2.59407 2.60396 2.60857 2.62628 2.63185 2.64139 2.65102 2.65591 2.66879 2.67211 2.68060 2.68202 2.68943 2.69742 2.70571 2.72109 2.72285 2.72554 2.73426 2.74450 2.76083 2.76918 2.77091 2.78002 2.78502 2.78919 2.79334 2.80021 2.80856 2.82193 2.82888 2.83330 2.83844 2.85932 2.86895 2.87856 2.88437 2.88698 2.89597 2.91464 2.91696 2.92739 2.93357 2.93921 2.95332 2.95763 2.97681 2.98360 2.99663 3.01186 3.03227 3.05567 3.07016 3.08535 3.10759 3.10961 3.11296 3.11967 3.13641 3.13917 3.14544 3.15162 3.15805 3.19129 3.21060 3.21487 3.22773 3.23072 3.25929 3.30931 3.31596 3.34607 3.35327 3.39174 3.42539 3.43915 3.44477 3.46858 3.49327 3.52668 3.53445 3.56170 3.57390 3.61991 3.63680 3.67120 3.67409 3.68080 3.75022 3.77643 3.80346 3.81716 3.81955 3.84292 3.84846 3.87676 3.89211 3.95264 3.97381 3.99803 4.01532 4.07157 4.08964 4.11480 4.11841 4.12841 4.13864 4.15785 4.18229 4.19358 4.24924 4.27569 4.33605 4.36692 4.46645 4.64428 4.81384 4.82625 4.85231 5.09776 5.14232 5.21679 5.26324 5.42767 5.44159 5.45160 5.51299 5.56128 5.77076 5.88579 9.77480 9.83245 23.54451 23.55929 23.75393 23.84818 23.87181 23.89850 23.90287 23.90951 23.94520 23.95485 23.95640 23.95826 23.98414 24.03891 24.04025 24.08424 24.08549 24.17187 24.17245 25.83090 25.93706 26.11957 26.38467 26.59788 26.76261 35.48682 35.54448 35.68040 49.96970 49.98169 50.00892 215.76624 215.83618 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl Cl O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.433154 0.322912 -0.005786 0.072820 -0.023753 0.255068 -0.191656 -0.238202 -0.385646 0.333466 -0.888246 -0.262075 0.514746 -0.634062 -0.100762 -0.027063 0.379896 -0.621874 -1.086287 -0.059680 -0.023082 -0.349538 -0.115217 -0.095066 -0.563261 -0.568725 0.786736 0.188337 0.224192 0.222862 0.185375 0.191485 0.168495 0.171438 0.166937 0.169704 0.206147 0.162645 0.192113 0.172587 0.172674 0.172279 0.187020 0.186893 -0.00000 -1.5224 5.5651 -0.7476 5.8178 -202.7005 -172.6097 -159.6168 15.6584 7.5666 7.3523 -24.3915 5.6993 18.6922 15.6584 7.5666 7.3523 -57.8278 24.9359 5.5863 29.2737 102.5341 73.1542 -2.9851 10.2097 8.7218 -21.8580 -22470.7621 -2306.4695 -969.7859 253.6186 550.5609 98.7184 -26.6060 29.9468 22.6805 -3605.3791 -3140.6757 -549.2080 59.6772 51.8598 67.3575 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-327 PAULAPLA 2021-07-20T00:00:00.000 0 Wavefunction difenoconazole_RS CONF74 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9750264 RMSD=3.502e-09 Dipole=-0.2313363,1.0361129,-2.0278009 Quadrupole=-9.8743102,8.5916394,1.2826708,17.6556232,-6.850772,4.6788876 PG=C01 [X(C19H17Cl2N3O3)] 0 0.0689149791 -0.2824995993 2.0227899098 0 -7.5283643752 1.5033001091 1.0557568575 0 3.4839009003 -0.3705151119 -1.0617894237 0 2.9125117302 0.284389162 1.0448451649 0 -2.5787896435 1.0669951354 -2.1428358114 0 3.7827692992 -2.4546282775 0.8514058912 0 4.0577709302 -2.4186892695 2.1836039083 0 5.882789737 -3.0567461415 1.0158898823 0 2.5032860926 -0.5320990537 -0.0533129391 0 4.2277437751 0.8396769371 -0.7779564775 0 2.4991231563 -2.0283466601 0.3244739903 0 4.2043289716 0.8373556466 0.7415595917 0 1.1172533582 -0.0964269958 -0.5416382265 0 5.5918596313 0.7548684978 -1.4214330161 0 -0.0046040515 0.0340897688 0.2838373488 0 0.9285193832 0.1690615534 -1.9045208159 0 -1.250836418 0.4193422233 -0.20583664 0 -0.2986028583 0.5540668543 -2.4225295837 0 -1.391194513 0.6790575492 -1.5663198149 0 4.8837050018 -2.8312062723 0.1749617384 0 5.3249088636 -2.7891493362 2.2300141493 0 -3.7227445252 1.1572286689 -1.3521068114 0 -4.0609572437 2.3811600811 -0.7872608487 0 -4.5312853356 0.0373242757 -1.193760395 0 -5.2344645882 2.4909640036 -0.0444407605 0 -5.7054489208 0.1404209218 -0.4515920296 0 -6.0399281655 1.3673361133 0.1142630806 0 3.6612801923 1.6964193441 -1.1621362884 0 2.2789466797 -2.6086745347 -0.5718502898 0 1.7423656804 -2.2335668943 1.0768025307 0 4.9956502899 0.2010234063 1.153155212 0 4.2604234517 1.8332501613 1.1815641172 0 5.5013641443 0.6839711476 -2.508054439 0 6.1671424052 1.6544314326 -1.1850840964 0 6.1382523922 -0.117150747 -1.0532862613 0 1.7759438684 0.0692895068 -2.5697037125 0 -2.0909015933 0.5126935735 0.4679838861 0 -0.4223779592 0.7570642932 -3.4793481948 0 4.9055689503 -2.9234254314 -0.8990089876 0 5.8596877053 -2.8754936735 3.1637352717 0 -3.4113476304 3.2366326064 -0.9279828564 0 -4.2421745388 -0.9035989609 -1.6461788095 0 -5.5144357311 3.4369504463 0.4012518571 0 -6.3474847388 -0.7212408069 -0.3195569152 Gaussian 16 20-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] 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 0 389.12759999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;8;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0689,-.2825,2.0228;-7.5284,1.5033,1.0558;3.4839,-.3705,-1.0618;2.9125,.2844,1.0448;-2.5788,1.067,-2.1428;3.7828,-2.4546,.8514;4.0578,-2.4187,2.1836;5.8828,-3.0567,1.0159;2.5033,-.5321,-.0533;4.2277,.8397,-.778;2.4991,-2.0283,.3245;4.2043,.8374,.7416;1.1173,-.0964,-.5416;5.5919,.7549,-1.4214;-.0046,.0341,.2838;.9285,.1691,-1.9045;-1.2508,.4193,-.2058;-.2986,.5541,-2.4225;-1.3912,.6791,-1.5663;4.8837,-2.8312,.175;5.3249,-2.7891,2.23;-3.7227,1.1572,-1.3521;-4.061,2.3812,-.7873;-4.5313,.0373,-1.1938;-5.2345,2.491,-.0444;-5.7054,.1404,-.4516;-6.0399,1.3673,.1143;3.6613,1.6964,-1.1621;2.2789,-2.6087,-.5718;1.7424,-2.2336,1.0768;4.9957,.201,1.1532;4.2604,1.8333,1.1816;5.5014,.684,-2.5081;6.1671,1.6544,-1.1851;6.1383,-.1172,-1.0533;1.7759,.0693,-2.5697;-2.0909,.5127,.468;-.4224,.7571,-3.4793;4.9056,-2.9234,-.899;5.8597,-2.8755,3.1637;-3.4113,3.2366,-.928;-4.2422,-.9036,-1.6462;-5.5144,3.4369,.4013;-6.3475,-.7212,-.3196; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/octanol/CON #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 difenoconazole_RS CONF74 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 35 16 16 16 14 14 14 12 12 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 34.9688527 34.9688527 15.9949146 15.9949146 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 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 3 3 0 0 0 2 2 2 0 0 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 14.2400000 14.2400000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2683.5933703240 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 -0.0519499685 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.864025 0.000000 4.602663 11.369484 0.000000 3.060030 10.511791 2.278880 0.000000 5.117022 5.909285 6.323869 6.397513 0.000000 4.459035 11.985354 2.844849 2.880448 7.863634 0.000000 4.527708 12.283834 3.880325 3.148813 8.655173 1.360760 0.000000 6.520079 14.165263 4.157795 4.470635 9.928802 2.190819 2.258620 0.000000 3.209153 10.295965 1.415888 1.428310 5.722823 2.480265 3.313524 4.351791 0.000000 5.138027 11.916752 1.448595 2.315337 6.945752 3.702063 4.406436 4.597736 2.319619 0.000000 3.440664 10.656351 2.374851 2.457351 6.438475 1.451592 2.457257 3.603451 1.543210 3.525485 0.000000 4.471831 11.755777 2.286927 1.437549 7.374495 3.320683 3.564099 4.249296 2.323957 1.519698 3.360645 0.000000 2.776676 8.936303 2.438586 2.425882 4.192627 3.821866 4.633194 5.822347 1.532762 3.256883 2.528246 3.471107 0.000000 6.591033 13.372991 2.416469 3.671891 8.208371 4.328911 5.041943 4.533607 3.614875 1.510651 4.512150 2.571105 4.639056 0.000000 1.769065 7.704635 3.760862 3.025119 3.685386 4.567280 5.111568 6.689587 2.593020 4.437245 3.244063 4.309276 1.398931 5.894733 0.000000 4.045565 9.058825 2.744324 3.556443 3.628263 4.756640 5.762068 6.593893 2.529523 3.550177 3.501973 4.263718 1.401269 4.724752 2.382824 0.000000 2.683487 6.494147 4.875886 4.349240 2.436161 5.891914 6.476508 8.028974 3.875815 5.524386 4.509391 5.552578 2.446759 6.957927 1.393304 2.774484 0.000000 4.538257 8.078921 4.124779 4.733568 2.353843 6.035603 7.002267 7.941682 3.826686 4.824314 4.694908 5.510727 2.442446 5.978299 2.771504 1.386503 2.416325 0.000000 3.992270 6.724546 5.012256 5.049340 1.375954 6.514237 7.304053 8.575248 4.350065 5.676247 5.102912 6.054853 2.818450 6.984968 2.400354 2.399072 1.392145 1.393727 0.000000 5.752615 13.176616 3.089337 3.788038 8.732525 1.345900 2.210652 1.325216 3.317288 3.848860 2.520549 3.773716 4.709426 3.988721 5.667216 5.382318 6.952961 6.712924 7.397863 0.000000 5.826809 13.601861 4.480521 4.083004 9.821411 2.095390 1.320997 1.362695 4.274273 4.839425 3.492130 4.077099 5.712896 5.095527 6.337349 6.721133 7.711564 8.027898 8.458526 2.102301 0.000000 5.276308 4.516671 7.372518 7.108717 1.393566 8.615899 9.264171 10.753199 6.580589 7.977515 7.188216 8.205136 5.064987 9.323548 4.214537 4.787055 2.822896 3.637905 2.389699 9.607837 10.500739 0.000000 5.661035 4.023713 8.035668 7.508817 2.400299 9.359173 9.888293 11.476074 7.219075 8.430826 7.982127 8.546086 5.745662 9.809377 4.807285 5.571044 3.476142 4.490844 3.260632 10.397193 11.132409 1.389765 0.000000 5.622306 4.023915 8.026641 7.777050 2.402750 8.917177 9.550418 11.086423 7.149130 8.805524 7.483226 8.983121 5.687631 10.151097 4.761738 5.507450 3.447213 4.437623 3.226576 9.936997 10.809984 1.390323 2.424875 0.000000 6.331775 2.729082 9.232170 8.510508 3.671997 10.323368 10.743115 12.469753 8.307333 9.633181 8.964856 9.614730 6.876490 11.050766 5.787524 6.843501 4.492990 5.811162 4.513297 11.434640 12.023024 2.402944 1.393183 2.799240 0.000000 6.296404 2.729938 9.223749 8.748102 3.673533 9.922619 10.431384 12.110436 8.245862 9.963121 8.521786 10.005650 6.827406 11.355497 5.749069 6.791271 4.470097 5.769721 4.488378 11.016048 11.723574 2.403319 2.799632 1.392876 2.431594 0.000000 6.609266 1.766448 9.752259 9.065591 4.142968 10.565802 10.980878 12.748986 8.753425 10.319863 9.191858 10.277119 7.334716 11.748701 6.183158 7.353272 4.892500 6.329261 4.990873 11.702872 12.284637 2.750223 2.399356 2.399137 1.391581 1.391901 0.000000 5.192780 11.408965 2.076957 2.724931 6.347946 4.615226 5.318393 5.680800 2.745311 1.096578 4.175464 2.157997 3.173545 2.163536 4.277018 3.217443 5.164719 4.309784 5.169709 4.876633 5.864697 7.406122 7.761595 8.358931 9.000823 9.521639 9.790349 0.000000 4.126438 10.758289 2.588689 3.374156 6.290957 2.076264 3.285245 3.963505 2.152063 3.966285 1.090255 4.160200 2.768001 4.796937 3.595971 3.363849 4.664999 4.480146 5.026737 2.718826 4.142572 7.128192 8.070888 7.332622 9.095923 8.445269 9.245707 4.559947 0.000000 2.738977 9.995552 3.328285 2.776755 6.319190 2.064684 2.573010 4.221901 2.179714 4.366012 1.086644 3.950217 2.752723 5.476361 2.970347 3.914493 4.200280 4.917497 5.028785 3.322424 3.804364 6.874920 7.645194 7.047773 8.500267 7.965033 8.628852 4.913234 1.773889 0.000000 5.026209 12.591916 2.741901 2.087618 8.305757 2.935067 2.967210 3.379189 2.864422 2.174109 3.448108 1.095682 4.242966 2.700132 5.078004 5.088414 6.396336 6.398381 6.958150 3.188073 3.195179 9.121462 9.515269 9.813119 10.551460 10.820925 11.145563 3.062242 4.272063 4.064101 0.000000 4.769990 11.794075 3.239167 2.057797 7.642880 4.327015 4.373116 5.154763 3.194891 2.197266 4.329978 1.090209 4.070946 3.116284 4.715225 4.836841 5.856450 5.950674 6.389351 4.812368 4.857875 8.402825 8.568655 9.282331 9.596279 10.239701 10.365976 2.422938 5.170242 4.784411 1.790399 0.000000 7.139616 13.533140 2.696995 4.414172 8.097467 4.908192 5.807075 5.153313 4.061164 2.153971 4.938961 3.502259 4.867879 1.092686 6.207471 4.641152 7.138799 5.802052 6.956598 4.465036 5.877329 9.308296 9.863041 10.139013 11.162107 11.406890 11.855166 2.494485 4.997437 5.957625 3.727391 4.058825 0.000000 7.157551 13.878441 3.363836 4.176389 8.817806 5.168839 5.691030 5.207719 4.414257 2.142626 5.412577 2.869182 5.383392 1.093629 6.547801 5.492457 7.583586 6.674424 7.630541 4.859823 5.667245 9.903786 10.261599 10.819957 11.489016 11.991191 12.279385 2.506319 5.802430 6.309621 2.992015 3.044434 1.770679 0.000000 6.806353 13.923015 2.666430 3.868952 8.864318 3.826219 4.483630 3.603883 3.792771 2.154384 4.335223 2.805818 5.047043 1.092929 6.288518 5.286571 7.456851 6.615018 7.588789 3.232426 4.310588 9.947492 10.504104 10.671581 11.711478 11.861772 12.323756 3.071852 4.618843 5.323562 2.505027 3.510678 1.778700 1.776713 0.000000 4.912097 10.088137 2.320420 3.795131 4.487910 4.701223 5.830155 6.284486 2.687549 3.132918 3.646825 4.177493 2.138781 4.043483 3.363672 1.081920 3.856398 2.135512 3.377775 5.060064 6.618392 5.736003 6.526198 6.455647 7.835004 7.775776 8.365193 2.860645 3.378746 4.312920 4.923773 4.832826 3.776293 4.869545 4.622123 0.000000 2.777510 5.558127 5.847964 5.041730 2.713239 6.591815 7.024424 8.753334 4.740243 6.448610 5.248410 6.309531 3.417985 7.915388 2.148397 3.855355 1.080952 3.401340 2.157698 7.740327 8.306694 2.528056 2.991308 2.990459 3.749416 3.748221 4.055902 6.094760 5.469897 4.754634 7.126417 6.526285 8.156509 8.498911 8.392255 4.937271 0.000000 5.620995 8.462806 4.730226 5.640322 2.555863 6.837665 7.888357 8.631770 4.686061 5.378473 5.546417 6.263300 3.424770 6.356577 3.854710 2.156560 3.393564 1.083233 2.145779 7.374563 8.843289 3.946860 4.808771 4.756580 6.161264 6.120326 6.696517 4.788332 5.203739 5.864171 7.150126 6.694095 6.003289 7.034962 7.049248 2.476511 4.292449 0.000000 6.237357 13.342403 2.926600 4.247460 8.572408 2.131760 3.236668 2.153967 3.493509 3.825577 2.844127 4.162533 4.740355 3.778064 5.852847 5.137261 7.039596 6.441853 7.285082 1.078144 3.159852 9.555356 10.418719 9.894803 11.526759 11.053553 11.800053 4.791707 2.665567 3.792834 3.739208 5.231726 3.994660 4.757119 3.068955 4.641349 7.913671 6.970737 0.000000 6.446582 14.242800 5.456587 4.812525 10.719646 3.136492 2.101483 2.155603 5.206374 5.657090 4.480230 4.732061 6.629004 5.854488 7.151881 7.698893 8.530505 8.994042 9.358608 3.144403 1.079481 11.334844 11.902184 11.638067 12.734657 12.486742 12.996220 6.666975 5.181457 4.660440 3.775440 5.353402 6.705772 6.287049 5.046714 7.630271 9.053108 9.838210 4.173551 0.000000 5.762255 4.887688 7.782922 7.252516 2.622279 9.344089 9.871797 11.391499 7.067622 8.007723 8.013883 8.157354 5.636202 9.352026 4.830185 5.403523 3.623041 4.372529 3.321097 10.336491 11.072722 2.144941 1.083341 3.400069 2.158801 3.882831 3.389688 7.242178 8.165408 7.778368 9.177346 8.079340 9.404740 9.711691 10.122175 6.295657 3.333488 4.646683 10.349795 11.834371 0.000000 5.694962 4.888012 7.766462 7.735791 2.626168 8.546540 9.265626 10.688197 6.940927 8.690934 7.112920 8.948499 5.531275 9.975432 4.749866 5.287099 3.573914 4.275426 3.261789 9.503363 10.493296 2.145529 3.400033 1.083330 3.882430 2.158283 3.389428 8.334206 6.825429 6.708067 9.715651 9.369133 9.909579 10.728933 10.427046 6.165806 3.332198 4.550732 9.397828 11.360953 4.283409 0.000000 6.901992 2.867628 9.879643 9.020327 4.550504 11.015959 11.361885 13.131741 8.957893 10.151178 9.700129 10.066185 7.573183 11.570028 6.476997 7.583360 5.258592 6.594670 5.336518 12.143407 12.633293 3.388444 2.154032 3.881766 1.082551 3.410416 2.154486 9.469287 9.911272 9.234300 11.022635 9.936227 11.721382 11.922798 12.269167 8.562555 4.502923 6.940454 12.276871 13.298457 2.495991 4.964976 0.000000 6.844652 2.869590 9.865600 9.413842 4.552493 10.343976 10.835889 12.522684 8.856794 10.699629 8.965811 10.718953 7.494133 12.080603 6.416132 7.499666 5.223953 6.529768 5.299063 11.438362 12.125235 3.388815 3.882248 2.153656 3.410684 1.082638 2.155213 10.331040 8.834103 8.347612 11.475459 11.013923 12.130926 12.767492 12.521858 8.466297 4.501257 6.875795 11.481141 12.875915 4.965465 2.495097 4.301638 0.000000 C19H17Cl2N3O3 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 0 389.12759999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;8;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1586,-1.8293,.8738;-7.6858,-1.491,.4331;3.3056,1.3344,-.2539;2.7081,-.1979,1.3236;-2.9749,1.8699,-.7634;4.2269,-1.2859,-.8688;4.559,-2.3331,-.0658;6.4167,-1.3491,-.8918;2.4559,.227,-.0166;3.736,1.8555,1.0274;2.8496,-.8601,-1.0386;3.8,.5771,1.8466;.9795,.6065,-.1763;5.0389,2.6006,.856;-.0905,-.2232,.1754;.6532,1.8503,-.7333;-1.4193,.1571,-.001;-.6587,2.2577,-.9218;-1.6973,1.4047,-.5526;5.347,-.7115,-1.3451;5.8791,-2.3306,-.1142;-4.0581,1.0446,-.4676;-4.6608,1.1393,.7811;-4.5487,.1877,-1.4464;-5.7801,.3587,1.0616;-5.6671,-.5959,-1.1719;-6.2668,-.4998,.0805;2.9514,2.5145,1.4182;2.732,-.4482,-2.0412;2.2126,-1.7345,-.9356;4.7479,.0498,1.6923;3.6286,.7313,2.9122;4.9077,3.4578,.1912;5.3818,2.9708,1.8262;5.807,1.9435,.4404;1.4594,2.5113,-1.0225;-2.2163,-.5131,.289;-.8892,3.2248,-1.3519;5.3305,.1447,-2.0001;6.4704,-3.0593,.4193;-4.2562,1.8162,1.5239;-4.0583,.1354,-2.411;-6.2633,.4209,2.0283;-6.0632,-1.2674,-1.9231; 0.4323110 0.0640488 0.0600487 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= 712 RedAO= T EigKep= 1.02D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.15D-07 NBFU= 709 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= 712 712 712 712 712 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97502641482 -2044.97502641 1 2.038183756406e+03 -1.017525941618e+04 3.408563066954e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.8210 257.17 0.0518 0.000 103 106 -0.13521 103 109 -0.17779 105 106 0.62798 105 108 -0.17348 -2044.79785638 2 Singlet-A 5.0258 246.70 0.0094 0.000 101 107 0.24686 103 107 -0.11607 104 106 0.53749 104 108 0.12533 104 109 -0.11014 105 107 0.31318 3 Singlet-A 5.1228 242.02 0.0074 0.000 101 107 -0.14620 104 106 -0.27618 105 107 0.62124 4 Singlet-A 5.1657 240.02 0.0520 0.000 103 106 0.13910 103 109 0.19240 105 106 0.25703 105 108 0.58307 105 109 -0.13095 5 Singlet-A 5.4273 228.45 0.2053 0.000 103 106 0.35195 103 108 -0.10029 104 107 0.22602 105 109 0.54014 6 Singlet-A 5.5345 224.02 0.0014 0.000 101 107 0.18215 103 107 -0.11444 104 106 -0.27645 104 108 0.53409 104 109 -0.28809 7 Singlet-A 5.6135 220.87 0.2040 0.000 100 106 0.12991 102 106 0.47569 102 108 -0.13340 102 109 0.15040 103 106 -0.33900 104 107 0.21055 105 109 0.12374 8 Singlet-A 5.6231 220.49 0.3858 0.000 100 106 0.11048 101 106 0.10065 102 106 0.39895 102 109 0.13878 103 106 0.36914 103 109 -0.10099 104 107 -0.26292 104 108 -0.11529 105 108 -0.11000 105 109 -0.12469 9 Singlet-A 5.6720 218.59 0.0124 0.000 101 106 -0.22353 103 106 0.17920 103 108 0.14074 103 109 -0.12300 104 107 0.44072 104 109 0.14779 105 109 -0.28935 105 110 0.20869 105 112 0.10503 10 Singlet-A 5.6815 218.22 0.0517 0.000 101 106 0.11482 104 107 -0.16233 104 108 0.34772 104 109 0.54960 104 110 0.11046 PT68384.600S 2021-07-20T05:03:02.000 -101.56054 -101.55868 -19.17827 -19.14591 -19.14095 -14.40581 -14.34450 -14.31358 -10.30201 -10.25656 -10.25217 -10.24833 -10.24606 -10.24129 -10.23068 -10.22260 -10.22248 -10.21963 -10.20011 -10.19624 -10.19613 -10.19276 -10.19259 -10.19157 -10.19070 -10.18381 -10.16272 -9.47509 -9.47362 -7.23958 -7.23817 -7.23000 -7.22966 -7.22857 -7.22794 -1.10836 -1.09657 -1.08630 -1.00875 -0.91385 -0.90503 -0.90067 -0.85464 -0.85402 -0.84158 -0.81499 -0.77302 -0.77246 -0.75583 -0.74640 -0.73014 -0.69526 -0.65812 -0.64000 -0.63949 -0.63120 -0.61699 -0.61074 -0.59806 -0.58891 -0.56283 -0.54795 -0.53594 -0.52279 -0.50291 -0.50213 -0.49982 -0.49704 -0.47299 -0.46470 -0.46294 -0.45695 -0.44758 -0.44524 -0.44105 -0.43918 -0.42825 -0.42647 -0.42459 -0.42236 -0.41606 -0.40356 -0.39923 -0.39175 -0.38951 -0.38638 -0.37798 -0.36880 -0.36566 -0.35393 -0.34674 -0.34071 -0.33793 -0.32823 -0.32427 -0.31724 -0.30514 -0.29408 -0.29218 -0.28162 -0.27879 -0.26827 -0.26436 -0.25522 -0.24413 -0.04057 -0.03008 -0.02563 -0.02372 -0.00943 0.00010 0.00419 0.00666 0.01013 0.01835 0.01985 0.02583 0.02672 0.03057 0.03312 0.03759 0.03889 0.04430 0.04627 0.04765 0.05221 0.05518 0.05805 0.06111 0.06383 0.07002 0.07439 0.07516 0.07783 0.08012 0.08303 0.08463 0.08597 0.09283 0.09399 0.09711 0.10113 0.10317 0.10653 0.10935 0.10988 0.11591 0.11860 0.12075 0.12370 0.12537 0.12725 0.13080 0.13210 0.13386 0.13708 0.13760 0.14046 0.14426 0.14653 0.14957 0.15115 0.15435 0.15517 0.16265 0.16499 0.16838 0.16997 0.17195 0.17500 0.17768 0.18019 0.18445 0.18731 0.18831 0.18981 0.19270 0.19395 0.19729 0.19978 0.20103 0.20397 0.20531 0.20886 0.20945 0.21219 0.21428 0.21507 0.21911 0.22071 0.22293 0.22419 0.22839 0.22908 0.23269 0.23332 0.23649 0.23791 0.24190 0.24331 0.24527 0.24688 0.25145 0.25334 0.25413 0.25842 0.26119 0.26199 0.26475 0.26666 0.26799 0.27367 0.27567 0.27640 0.28034 0.28434 0.28524 0.28560 0.29082 0.29401 0.29683 0.29785 0.30420 0.30775 0.30987 0.31645 0.31851 0.32207 0.32548 0.32741 0.32833 0.33243 0.33640 0.34025 0.34240 0.34598 0.35219 0.35769 0.36096 0.36307 0.36523 0.37372 0.37559 0.37900 0.38417 0.38544 0.39748 0.40172 0.40630 0.41483 0.41820 0.42658 0.43237 0.43528 0.44239 0.44733 0.45103 0.45500 0.45578 0.46051 0.46451 0.46913 0.47293 0.47647 0.48347 0.48476 0.49320 0.49855 0.50464 0.50964 0.51780 0.52787 0.53793 0.53821 0.54676 0.54831 0.55786 0.55961 0.56525 0.57767 0.58092 0.58195 0.58703 0.59180 0.59484 0.59992 0.60553 0.60979 0.61638 0.62007 0.62144 0.62552 0.63156 0.63349 0.64003 0.64518 0.65616 0.65819 0.66038 0.67099 0.67221 0.68086 0.68373 0.68822 0.69024 0.69629 0.69712 0.70209 0.70633 0.70871 0.71361 0.71723 0.71973 0.72451 0.72793 0.73427 0.73872 0.74483 0.74784 0.75462 0.75611 0.75775 0.76623 0.76775 0.77006 0.77636 0.78131 0.78867 0.80517 0.80773 0.81562 0.82494 0.83726 0.83857 0.84240 0.85059 0.85503 0.85690 0.86050 0.86385 0.86716 0.87072 0.87776 0.88158 0.88396 0.88466 0.88867 0.89106 0.90451 0.91508 0.91710 0.92532 0.93517 0.93624 0.94201 0.94592 0.95008 0.95563 0.96015 0.97260 0.97883 0.98444 0.98698 0.99300 0.99608 1.00240 1.00717 1.00972 1.02023 1.02424 1.03429 1.04366 1.04918 1.05712 1.06555 1.07098 1.07759 1.07842 1.09366 1.09757 1.10510 1.11402 1.11847 1.12415 1.12619 1.13940 1.14998 1.15642 1.17549 1.18740 1.20032 1.20349 1.21106 1.21756 1.24094 1.25304 1.26918 1.27295 1.28351 1.28674 1.29597 1.30039 1.30988 1.31512 1.32592 1.33317 1.34012 1.35083 1.36212 1.37684 1.37977 1.38679 1.41004 1.41597 1.42383 1.45107 1.46005 1.46372 1.47507 1.47700 1.48050 1.49762 1.50167 1.50345 1.52509 1.52779 1.53241 1.54925 1.55662 1.56040 1.56286 1.56507 1.57635 1.57881 1.59298 1.59720 1.60691 1.60969 1.61705 1.61979 1.62648 1.64524 1.65046 1.65574 1.65810 1.67342 1.67656 1.68543 1.68662 1.69368 1.70693 1.70705 1.71403 1.72485 1.72812 1.73437 1.74130 1.74629 1.75034 1.75862 1.76680 1.76812 1.76859 1.77619 1.79262 1.81189 1.82022 1.83086 1.83849 1.85742 1.87426 1.87936 1.88226 1.88695 1.89397 1.90045 1.90343 1.91753 1.92922 1.93420 1.93737 1.94375 1.94599 1.95312 1.96330 1.96879 1.97358 1.98067 1.99332 2.00447 2.01392 2.01846 2.02943 2.03879 2.05692 2.06069 2.06564 2.07448 2.07840 2.08943 2.09929 2.11003 2.11514 2.13229 2.15574 2.17085 2.17889 2.18988 2.19774 2.20959 2.22006 2.22758 2.24965 2.26402 2.27011 2.27339 2.28842 2.30345 2.30966 2.31874 2.32424 2.33824 2.34345 2.36844 2.37048 2.38018 2.39134 2.39839 2.40046 2.41432 2.43230 2.43602 2.44013 2.46838 2.48874 2.49182 2.51773 2.52945 2.53305 2.53705 2.54687 2.55265 2.57581 2.58700 2.59407 2.60396 2.60857 2.62628 2.63185 2.64139 2.65102 2.65591 2.66879 2.67211 2.68060 2.68202 2.68943 2.69742 2.70571 2.72109 2.72285 2.72554 2.73426 2.74450 2.76083 2.76918 2.77091 2.78002 2.78502 2.78919 2.79334 2.80021 2.80856 2.82193 2.82888 2.83330 2.83844 2.85932 2.86895 2.87856 2.88437 2.88698 2.89597 2.91464 2.91696 2.92739 2.93357 2.93921 2.95332 2.95763 2.97681 2.98360 2.99663 3.01186 3.03227 3.05567 3.07016 3.08535 3.10759 3.10961 3.11296 3.11967 3.13641 3.13917 3.14544 3.15162 3.15805 3.19129 3.21060 3.21487 3.22773 3.23072 3.25929 3.30931 3.31596 3.34607 3.35327 3.39174 3.42539 3.43915 3.44477 3.46858 3.49327 3.52668 3.53445 3.56170 3.57390 3.61991 3.63680 3.67120 3.67409 3.68080 3.75022 3.77643 3.80346 3.81716 3.81955 3.84292 3.84846 3.87676 3.89211 3.95264 3.97381 3.99803 4.01532 4.07157 4.08964 4.11480 4.11841 4.12841 4.13864 4.15785 4.18229 4.19358 4.24924 4.27569 4.33605 4.36692 4.46645 4.64428 4.81384 4.82625 4.85231 5.09776 5.14232 5.21679 5.26324 5.42767 5.44159 5.45160 5.51299 5.56128 5.77076 5.88579 9.77480 9.83245 23.54451 23.55929 23.75393 23.84818 23.87181 23.89850 23.90287 23.90951 23.94520 23.95485 23.95640 23.95826 23.98414 24.03891 24.04025 24.08424 24.08549 24.17187 24.17245 25.83090 25.93706 26.11957 26.38467 26.59788 26.76261 35.48682 35.54448 35.68040 49.96970 49.98169 50.00892 215.76624 215.83618 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl Cl O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.433154 0.322912 -0.005786 0.072820 -0.023753 0.255068 -0.191656 -0.238202 -0.385646 0.333466 -0.888246 -0.262075 0.514746 -0.634062 -0.100762 -0.027063 0.379896 -0.621874 -1.086287 -0.059680 -0.023082 -0.349538 -0.115217 -0.095066 -0.563261 -0.568724 0.786736 0.188337 0.224192 0.222862 0.185375 0.191485 0.168495 0.171438 0.166937 0.169704 0.206147 0.162645 0.192113 0.172587 0.172674 0.172279 0.187020 0.186893 -0.00000 -1.5224 5.5651 -0.7476 5.8178 -202.7005 -172.6097 -159.6168 15.6584 7.5666 7.3523 -24.3915 5.6993 18.6922 15.6584 7.5666 7.3523 -57.8280 24.9359 5.5863 29.2737 102.5341 73.1541 -2.9851 10.2097 8.7218 -21.8580 -22470.7631 -2306.4695 -969.7859 253.6190 550.5611 98.7184 -26.6060 29.9468 22.6805 -3605.3792 -3140.6757 -549.2080 59.6772 51.8598 67.3575 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-327 PAULAPLA 2021-07-20T00:00:00.000 0 Electronic spectrum difenoconazole_RS CONF74 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9750264 RMSD=5.632e-09 PG=C01 [X(C19H17Cl2N3O3)] 0 0.0689149791 -0.2824995993 2.0227899098 0 -7.5283643752 1.5033001091 1.0557568575 0 3.4839009003 -0.3705151119 -1.0617894237 0 2.9125117302 0.284389162 1.0448451649 0 -2.5787896435 1.0669951354 -2.1428358114 0 3.7827692992 -2.4546282775 0.8514058912 0 4.0577709302 -2.4186892695 2.1836039083 0 5.882789737 -3.0567461415 1.0158898823 0 2.5032860926 -0.5320990537 -0.0533129391 0 4.2277437751 0.8396769371 -0.7779564775 0 2.4991231563 -2.0283466601 0.3244739903 0 4.2043289716 0.8373556466 0.7415595917 0 1.1172533582 -0.0964269958 -0.5416382265 0 5.5918596313 0.7548684978 -1.4214330161 0 -0.0046040515 0.0340897688 0.2838373488 0 0.9285193832 0.1690615534 -1.9045208159 0 -1.250836418 0.4193422233 -0.20583664 0 -0.2986028583 0.5540668543 -2.4225295837 0 -1.391194513 0.6790575492 -1.5663198149 0 4.8837050018 -2.8312062723 0.1749617384 0 5.3249088636 -2.7891493362 2.2300141493 0 -3.7227445252 1.1572286689 -1.3521068114 0 -4.0609572437 2.3811600811 -0.7872608487 0 -4.5312853356 0.0373242757 -1.193760395 0 -5.2344645882 2.4909640036 -0.0444407605 0 -5.7054489208 0.1404209218 -0.4515920296 0 -6.0399281655 1.3673361133 0.1142630806 0 3.6612801923 1.6964193441 -1.1621362884 0 2.2789466797 -2.6086745347 -0.5718502898 0 1.7423656804 -2.2335668943 1.0768025307 0 4.9956502899 0.2010234063 1.153155212 0 4.2604234517 1.8332501613 1.1815641172 0 5.5013641443 0.6839711476 -2.508054439 0 6.1671424052 1.6544314326 -1.1850840964 0 6.1382523922 -0.117150747 -1.0532862613 0 1.7759438684 0.0692895068 -2.5697037125 0 -2.0909015933 0.5126935735 0.4679838861 0 -0.4223779592 0.7570642932 -3.4793481948 0 4.9055689503 -2.9234254314 -0.8990089876 0 5.8596877053 -2.8754936735 3.1637352717 0 -3.4113476304 3.2366326064 -0.9279828564 0 -4.2421745388 -0.9035989609 -1.6461788095 0 -5.5144357311 3.4369504463 0.4012518571 0 -6.3474847388 -0.7212408069 -0.3195569152 Gaussian 16 20-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] 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 0 389.12759999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;8;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0689,-.2825,2.0228;-7.5284,1.5033,1.0558;3.4839,-.3705,-1.0618;2.9125,.2844,1.0448;-2.5788,1.067,-2.1428;3.7828,-2.4546,.8514;4.0578,-2.4187,2.1836;5.8828,-3.0567,1.0159;2.5033,-.5321,-.0533;4.2277,.8397,-.778;2.4991,-2.0283,.3245;4.2043,.8374,.7416;1.1173,-.0964,-.5416;5.5919,.7549,-1.4214;-.0046,.0341,.2838;.9285,.1691,-1.9045;-1.2508,.4193,-.2058;-.2986,.5541,-2.4225;-1.3912,.6791,-1.5663;4.8837,-2.8312,.175;5.3249,-2.7891,2.23;-3.7227,1.1572,-1.3521;-4.061,2.3812,-.7873;-4.5313,.0373,-1.1938;-5.2345,2.491,-.0444;-5.7054,.1404,-.4516;-6.0399,1.3673,.1143;3.6613,1.6964,-1.1621;2.2789,-2.6087,-.5718;1.7424,-2.2336,1.0768;4.9957,.201,1.1532;4.2604,1.8333,1.1816;5.5014,.684,-2.5081;6.1671,1.6544,-1.1851;6.1383,-.1172,-1.0533;1.7759,.0693,-2.5697;-2.0909,.5127,.468;-.4224,.7571,-3.4793;4.9056,-2.9234,-.899;5.8597,-2.8755,3.1637;-3.4113,3.2366,-.928;-4.2422,-.9036,-1.6462;-5.5144,3.4369,.4013;-6.3475,-.7212,-.3196; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/octanol/CON #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 difenoconazole_RS CONF74 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 35 16 16 16 14 14 14 12 12 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 34.9688527 34.9688527 15.9949146 15.9949146 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 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 3 3 0 0 0 2 2 2 0 0 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 14.2400000 14.2400000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1384 A 1222 A 1222 1787 1384 105 105 2683.5933703240 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 -0.0519499685 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.864025 0.000000 4.602663 11.369484 0.000000 3.060030 10.511791 2.278880 0.000000 5.117022 5.909285 6.323869 6.397513 0.000000 4.459035 11.985354 2.844849 2.880448 7.863634 0.000000 4.527708 12.283834 3.880325 3.148813 8.655173 1.360760 0.000000 6.520079 14.165263 4.157795 4.470635 9.928802 2.190819 2.258620 0.000000 3.209153 10.295965 1.415888 1.428310 5.722823 2.480265 3.313524 4.351791 0.000000 5.138027 11.916752 1.448595 2.315337 6.945752 3.702063 4.406436 4.597736 2.319619 0.000000 3.440664 10.656351 2.374851 2.457351 6.438475 1.451592 2.457257 3.603451 1.543210 3.525485 0.000000 4.471831 11.755777 2.286927 1.437549 7.374495 3.320683 3.564099 4.249296 2.323957 1.519698 3.360645 0.000000 2.776676 8.936303 2.438586 2.425882 4.192627 3.821866 4.633194 5.822347 1.532762 3.256883 2.528246 3.471107 0.000000 6.591033 13.372991 2.416469 3.671891 8.208371 4.328911 5.041943 4.533607 3.614875 1.510651 4.512150 2.571105 4.639056 0.000000 1.769065 7.704635 3.760862 3.025119 3.685386 4.567280 5.111568 6.689587 2.593020 4.437245 3.244063 4.309276 1.398931 5.894733 0.000000 4.045565 9.058825 2.744324 3.556443 3.628263 4.756640 5.762068 6.593893 2.529523 3.550177 3.501973 4.263718 1.401269 4.724752 2.382824 0.000000 2.683487 6.494147 4.875886 4.349240 2.436161 5.891914 6.476508 8.028974 3.875815 5.524386 4.509391 5.552578 2.446759 6.957927 1.393304 2.774484 0.000000 4.538257 8.078921 4.124779 4.733568 2.353843 6.035603 7.002267 7.941682 3.826686 4.824314 4.694908 5.510727 2.442446 5.978299 2.771504 1.386503 2.416325 0.000000 3.992270 6.724546 5.012256 5.049340 1.375954 6.514237 7.304053 8.575248 4.350065 5.676247 5.102912 6.054853 2.818450 6.984968 2.400354 2.399072 1.392145 1.393727 0.000000 5.752615 13.176616 3.089337 3.788038 8.732525 1.345900 2.210652 1.325216 3.317288 3.848860 2.520549 3.773716 4.709426 3.988721 5.667216 5.382318 6.952961 6.712924 7.397863 0.000000 5.826809 13.601861 4.480521 4.083004 9.821411 2.095390 1.320997 1.362695 4.274273 4.839425 3.492130 4.077099 5.712896 5.095527 6.337349 6.721133 7.711564 8.027898 8.458526 2.102301 0.000000 5.276308 4.516671 7.372518 7.108717 1.393566 8.615899 9.264171 10.753199 6.580589 7.977515 7.188216 8.205136 5.064987 9.323548 4.214537 4.787055 2.822896 3.637905 2.389699 9.607837 10.500739 0.000000 5.661035 4.023713 8.035668 7.508817 2.400299 9.359173 9.888293 11.476074 7.219075 8.430826 7.982127 8.546086 5.745662 9.809377 4.807285 5.571044 3.476142 4.490844 3.260632 10.397193 11.132409 1.389765 0.000000 5.622306 4.023915 8.026641 7.777050 2.402750 8.917177 9.550418 11.086423 7.149130 8.805524 7.483226 8.983121 5.687631 10.151097 4.761738 5.507450 3.447213 4.437623 3.226576 9.936997 10.809984 1.390323 2.424875 0.000000 6.331775 2.729082 9.232170 8.510508 3.671997 10.323368 10.743115 12.469753 8.307333 9.633181 8.964856 9.614730 6.876490 11.050766 5.787524 6.843501 4.492990 5.811162 4.513297 11.434640 12.023024 2.402944 1.393183 2.799240 0.000000 6.296404 2.729938 9.223749 8.748102 3.673533 9.922619 10.431384 12.110436 8.245862 9.963121 8.521786 10.005650 6.827406 11.355497 5.749069 6.791271 4.470097 5.769721 4.488378 11.016048 11.723574 2.403319 2.799632 1.392876 2.431594 0.000000 6.609266 1.766448 9.752259 9.065591 4.142968 10.565802 10.980878 12.748986 8.753425 10.319863 9.191858 10.277119 7.334716 11.748701 6.183158 7.353272 4.892500 6.329261 4.990873 11.702872 12.284637 2.750223 2.399356 2.399137 1.391581 1.391901 0.000000 5.192780 11.408965 2.076957 2.724931 6.347946 4.615226 5.318393 5.680800 2.745311 1.096578 4.175464 2.157997 3.173545 2.163536 4.277018 3.217443 5.164719 4.309784 5.169709 4.876633 5.864697 7.406122 7.761595 8.358931 9.000823 9.521639 9.790349 0.000000 4.126438 10.758289 2.588689 3.374156 6.290957 2.076264 3.285245 3.963505 2.152063 3.966285 1.090255 4.160200 2.768001 4.796937 3.595971 3.363849 4.664999 4.480146 5.026737 2.718826 4.142572 7.128192 8.070888 7.332622 9.095923 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12.130926 12.767492 12.521858 8.466297 4.501257 6.875795 11.481141 12.875915 4.965465 2.495097 4.301638 0.000000 C19H17Cl2N3O3 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 0 389.12759999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;8;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1586,-1.8293,.8738;-7.6858,-1.491,.4331;3.3056,1.3344,-.2539;2.7081,-.1979,1.3236;-2.9749,1.8699,-.7634;4.2269,-1.2859,-.8688;4.559,-2.3331,-.0658;6.4167,-1.3491,-.8918;2.4559,.227,-.0166;3.736,1.8555,1.0274;2.8496,-.8601,-1.0386;3.8,.5771,1.8466;.9795,.6065,-.1763;5.0389,2.6006,.856;-.0905,-.2232,.1754;.6532,1.8503,-.7333;-1.4193,.1571,-.001;-.6587,2.2577,-.9218;-1.6973,1.4047,-.5526;5.347,-.7115,-1.3451;5.8791,-2.3306,-.1142;-4.0581,1.0446,-.4676;-4.6608,1.1393,.7811;-4.5487,.1877,-1.4464;-5.7801,.3587,1.0616;-5.6671,-.5959,-1.1719;-6.2668,-.4998,.0805;2.9514,2.5145,1.4182;2.732,-.4482,-2.0412;2.2126,-1.7345,-.9356;4.7479,.0498,1.6923;3.6286,.7313,2.9122;4.9077,3.4578,.1912;5.3818,2.9708,1.8262;5.807,1.9435,.4404;1.4594,2.5113,-1.0225;-2.2163,-.5131,.289;-.8892,3.2248,-1.3519;5.3305,.1447,-2.0001;6.4704,-3.0593,.4193;-4.2562,1.8162,1.5239;-4.0583,.1354,-2.411;-6.2633,.4209,2.0283;-6.0632,-1.2674,-1.9231; 0.4323110 0.0640488 0.0600487 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= 1222 RedAO= T EigKep= 1.07D-06 NBF= 1222 NBsUse= 1217 1.00D-06 EigRej= 8.44D-07 NBFU= 1217 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= 1325 1325 1325 1325 1325 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97989319803 -2045.06317581487 -0.083282616837 -2045.06308844478 0.000087370088 -2045.06372087343 -0.000632428647 -2045.06377378433 -0.000052910901 -2045.06378071673 -0.000006932398 -2045.06378134276 -0.000000626030 -2045.06378138542 -0.000000042664 -2045.06378139252 -0.000000007101 -2045.06378139263 -0.000000000106 -2045.06378139281 -0.000000000186 -2045.06378139274 0.000000000077 -2045.06378139 12 2.037764804268e+03 -1.017539661822e+04 3.409030466149e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827289734 LenY= 2825372894 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.24898 1.25496 1.26034 1.26965 1.27048 1.27722 1.27843 1.28066 1.28462 1.29111 1.29189 1.29408 1.30185 1.30328 1.30432 1.30881 1.30947 1.31638 1.31930 1.32218 1.32715 1.32988 1.33419 1.34122 1.34270 1.34700 1.35372 1.35522 1.35905 1.36209 1.36330 1.36880 1.37061 1.37627 1.37820 1.38663 1.39110 1.39205 1.39851 1.40583 1.40702 1.41055 1.41886 1.42083 1.42423 1.42892 1.43271 1.43579 1.44181 1.44766 1.45455 1.45762 1.45995 1.46299 1.46827 1.46987 1.47587 1.48311 1.48679 1.49581 1.49691 1.50348 1.50895 1.51431 1.52243 1.52494 1.53639 1.53866 1.54188 1.54379 1.54965 1.55530 1.55728 1.56646 1.57349 1.57807 1.58077 1.58389 1.59082 1.60446 1.61136 1.61605 1.61831 1.62829 1.63571 1.64182 1.64371 1.64927 1.65617 1.66400 1.66796 1.67011 1.68092 1.68504 1.69043 1.69725 1.69997 1.70700 1.72092 1.72753 1.73063 1.73831 1.74313 1.75287 1.76382 1.76649 1.77540 1.78017 1.78418 1.79498 1.79703 1.80245 1.81212 1.82383 1.82994 1.83635 1.84313 1.85017 1.86695 1.86869 1.87806 1.89275 1.90231 1.90836 1.91152 1.91748 1.93397 1.94256 1.94835 1.95624 1.96551 1.98080 1.98302 1.98672 1.99135 1.99683 2.00046 2.00858 2.01580 2.02136 2.03583 2.03804 2.04147 2.04613 2.05915 2.06643 2.07037 2.07944 2.08831 2.09078 2.09239 2.09526 2.09999 2.10706 2.11551 2.11669 2.12861 2.13606 2.14043 2.15170 2.16179 2.16480 2.17461 2.17919 2.18275 2.18658 2.19708 2.19830 2.20666 2.21253 2.21675 2.23025 2.23797 2.24913 2.25492 2.25862 2.26584 2.27655 2.29144 2.29504 2.30853 2.31778 2.33610 2.34490 2.35072 2.35391 2.36369 2.36510 2.37079 2.38285 2.38641 2.39560 2.40479 2.40508 2.41146 2.41631 2.42273 2.43908 2.44460 2.45480 2.45786 2.46862 2.48413 2.50402 2.50642 2.51610 2.52819 2.53088 2.54200 2.55024 2.55427 2.56337 2.57187 2.58402 2.59225 2.62078 2.63095 2.63331 2.65076 2.65936 2.66497 2.68513 2.69322 2.70408 2.70957 2.71902 2.72884 2.74904 2.75051 2.76407 2.77557 2.78539 2.79366 2.79465 2.79735 2.80874 2.81630 2.81983 2.82981 2.83026 2.83518 2.83996 2.84510 2.85191 2.85474 2.86574 2.86606 2.87473 2.87797 2.88072 2.89149 2.89326 2.90254 2.90866 2.91639 2.92268 2.93205 2.93865 2.94093 2.94674 2.95342 2.95894 2.96011 2.96637 2.97413 2.97803 2.98227 2.99097 2.99356 3.00732 3.01237 3.02483 3.02623 3.03585 3.04057 3.04444 3.04891 3.05227 3.05859 3.07098 3.08182 3.09353 3.10086 3.10503 3.11580 3.12884 3.13864 3.14451 3.15197 3.15819 3.16505 3.17052 3.17238 3.18628 3.19085 3.19210 3.19735 3.20219 3.20637 3.21708 3.22507 3.22996 3.23749 3.24469 3.24544 3.25556 3.25890 3.26275 3.27112 3.27540 3.28403 3.28750 3.29540 3.30465 3.31137 3.32044 3.32438 3.32994 3.33804 3.34567 3.35000 3.35309 3.36273 3.36675 3.37144 3.38659 3.39040 3.39398 3.39684 3.40176 3.40865 3.41184 3.41869 3.42173 3.42938 3.43524 3.44283 3.44748 3.46049 3.47416 3.48856 3.49549 3.50060 3.51265 3.51704 3.52681 3.53219 3.54163 3.54976 3.55611 3.56846 3.57215 3.58314 3.59467 3.60000 3.60558 3.60716 3.61984 3.62410 3.63546 3.64764 3.66124 3.66756 3.67644 3.68360 3.68514 3.69573 3.70126 3.71507 3.71736 3.73119 3.73648 3.73967 3.75592 3.76282 3.77329 3.77554 3.79366 3.80085 3.82232 3.83748 3.83892 3.85022 3.86500 3.87257 3.88248 3.89228 3.89615 3.90459 3.91913 3.92588 3.93195 3.93997 3.94674 3.95694 3.97363 3.98043 3.99218 3.99816 4.01727 4.02614 4.03230 4.04232 4.05479 4.05698 4.07420 4.09091 4.09902 4.10036 4.11927 4.13142 4.14965 4.16484 4.17323 4.17464 4.18024 4.18100 4.19573 4.20176 4.21506 4.22253 4.23287 4.24235 4.25012 4.25334 4.26407 4.26714 4.28428 4.29278 4.30281 4.30913 4.31945 4.32504 4.33343 4.33748 4.33940 4.34659 4.35734 4.36097 4.36884 4.37384 4.37861 4.38380 4.38547 4.39455 4.40893 4.41274 4.43564 4.44024 4.44370 4.44636 4.46695 4.47292 4.48112 4.49222 4.49425 4.49862 4.50452 4.51205 4.52196 4.53119 4.53900 4.54461 4.55504 4.56055 4.56655 4.57521 4.58864 4.59393 4.60103 4.60981 4.61756 4.62422 4.63816 4.65714 4.66161 4.66766 4.68154 4.70171 4.70515 4.72785 4.75572 4.76810 4.77241 4.77593 4.77963 4.79273 4.81272 4.85160 4.86688 4.88223 4.90099 4.90922 4.93405 4.94865 4.95575 4.95920 4.98180 5.00228 5.01351 5.03206 5.05512 5.10534 5.11732 5.12453 5.12860 5.15208 5.18349 5.23080 5.23559 5.23886 5.26437 5.27115 5.27678 5.28416 5.29550 5.31619 5.33218 5.34966 5.37889 5.39114 5.39792 5.41035 5.43435 5.43988 5.45487 5.48885 5.51842 5.52641 5.53381 5.54691 5.56005 5.57427 5.59553 5.60316 5.61830 5.66703 5.68197 5.71495 5.73686 5.76988 5.77225 5.79421 5.79953 5.81103 5.81786 5.82661 5.83201 5.85240 5.86668 5.87073 5.88163 5.90149 5.91626 5.91885 5.94783 5.95745 5.97710 5.97827 5.99819 6.04660 6.08304 6.09020 6.14029 6.17076 6.18980 6.20205 6.24350 6.32717 6.41031 6.42675 6.47694 6.50676 6.57981 6.63942 6.65322 6.68212 6.71138 6.75102 6.81724 7.07273 7.10993 7.11251 7.11710 7.14248 7.16483 7.18067 7.18306 7.19072 7.20479 7.22513 7.25814 7.25912 7.27763 7.28005 7.28939 7.29263 7.29592 7.32690 7.32905 7.33835 7.34585 7.36240 7.36529 7.37547 7.38172 7.41386 7.42359 7.42563 7.42800 7.44697 7.45378 7.46813 7.48050 7.48354 7.51629 7.53288 7.54287 7.56092 7.57267 7.58429 7.60986 7.61549 7.62723 7.63875 7.65682 7.67407 7.68149 7.73501 7.77277 7.81222 7.83082 7.84463 7.84956 7.86028 7.86625 7.87579 7.88614 7.89089 7.92615 7.92806 7.94904 7.96632 7.97836 7.99131 7.99551 8.00162 8.03253 8.05663 8.10358 8.13125 8.13857 8.16614 8.18878 8.19883 8.26711 8.27497 8.27954 8.30767 8.32795 8.34219 8.41165 8.41676 8.44567 8.44827 8.46684 8.53498 8.57809 8.63456 8.69085 8.72835 8.78080 8.90036 9.36970 9.37225 10.02132 10.08481 10.19224 10.44766 10.50221 10.53841 10.55543 10.58127 10.66981 10.71238 10.79483 10.91064 10.98218 11.09082 11.28227 11.49171 12.29666 14.44945 14.50960 14.51568 14.53273 14.56335 14.61162 14.62615 14.63546 14.66762 14.92244 14.96449 15.03745 15.03965 15.11973 15.29589 23.89486 24.13040 24.33752 24.41245 24.45943 24.51002 24.59481 24.92594 24.94557 24.96667 24.98941 24.99166 25.14906 25.34091 25.38040 25.39700 25.41957 25.78178 25.80411 26.02930 26.20675 27.05306 27.20026 28.08178 28.41777 36.18557 36.22574 36.33049 50.30362 50.36580 50.38187 216.03180 216.11019 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl Cl O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.537598 -0.317689 -0.703972 -0.673930 -0.779923 -0.257170 -0.665428 -0.936770 1.001862 0.132023 -0.272030 -0.025203 0.332406 -0.496640 0.230239 0.123248 -0.203564 -0.246290 0.169619 0.371652 0.508662 0.425632 -0.110312 -0.100767 -0.628151 -0.628549 1.270362 0.155076 0.188889 0.195661 0.176522 0.161787 0.155844 0.162302 0.182135 0.181329 0.196709 0.155355 0.235954 0.197377 0.167870 0.168853 0.168199 0.168419 -0.00000 -1.5537 5.5697 -0.8074 5.8384 -202.5295 -172.0704 -159.3113 14.8301 7.3702 6.9836 -24.5591 5.9000 18.6591 14.8301 7.3702 6.9836 -55.9733 24.8875 5.2463 27.7575 103.6146 69.3049 -2.9348 9.7697 8.1924 -21.6616 -22422.4174 -2304.2432 -970.4777 228.5291 540.4501 92.7810 -26.5856 27.4990 20.8804 -3598.0163 -3138.7531 -548.9318 54.5672 51.5383 64.8416 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-327 PAULAPLA 2021-07-20T00:00:00.000 0 Single Point difenoconazole_RS CONF74 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.0637814 RMSD=5.145e-09 Dipole=-0.2471652,1.0208786,-2.0427891 Quadrupole=-10.2737145,8.5950525,1.678662,17.2428161,-6.4545708,4.5824928 PG=C01 [X(C19H17Cl2N3O3)] 0 0.0689149791 -0.2824995993 2.0227899098 0 -7.5283643752 1.5033001091 1.0557568575 0 3.4839009003 -0.3705151119 -1.0617894237 0 2.9125117302 0.284389162 1.0448451649 0 -2.5787896435 1.0669951354 -2.1428358114 0 3.7827692992 -2.4546282775 0.8514058912 0 4.0577709302 -2.4186892695 2.1836039083 0 5.882789737 -3.0567461415 1.0158898823 0 2.5032860926 -0.5320990537 -0.0533129391 0 4.2277437751 0.8396769371 -0.7779564775 0 2.4991231563 -2.0283466601 0.3244739903 0 4.2043289716 0.8373556466 0.7415595917 0 1.1172533582 -0.0964269958 -0.5416382265 0 5.5918596313 0.7548684978 -1.4214330161 0 -0.0046040515 0.0340897688 0.2838373488 0 0.9285193832 0.1690615534 -1.9045208159 0 -1.250836418 0.4193422233 -0.20583664 0 -0.2986028583 0.5540668543 -2.4225295837 0 -1.391194513 0.6790575492 -1.5663198149 0 4.8837050018 -2.8312062723 0.1749617384 0 5.3249088636 -2.7891493362 2.2300141493 0 -3.7227445252 1.1572286689 -1.3521068114 0 -4.0609572437 2.3811600811 -0.7872608487 0 -4.5312853356 0.0373242757 -1.193760395 0 -5.2344645882 2.4909640036 -0.0444407605 0 -5.7054489208 0.1404209218 -0.4515920296 0 -6.0399281655 1.3673361133 0.1142630806 0 3.6612801923 1.6964193441 -1.1621362884 0 2.2789466797 -2.6086745347 -0.5718502898 0 1.7423656804 -2.2335668943 1.0768025307 0 4.9956502899 0.2010234063 1.153155212 0 4.2604234517 1.8332501613 1.1815641172 0 5.5013641443 0.6839711476 -2.508054439 0 6.1671424052 1.6544314326 -1.1850840964 0 6.1382523922 -0.117150747 -1.0532862613 0 1.7759438684 0.0692895068 -2.5697037125 0 -2.0909015933 0.5126935735 0.4679838861 0 -0.4223779592 0.7570642932 -3.4793481948 0 4.9055689503 -2.9234254314 -0.8990089876 0 5.8596877053 -2.8754936735 3.1637352717 0 -3.4113476304 3.2366326064 -0.9279828564 0 -4.2421745388 -0.9035989609 -1.6461788095 0 -5.5144357311 3.4369504463 0.4012518571 0 -6.3474847388 -0.7212408069 -0.3195569152