Gaussian 16 GINC-DEPAZ20 APULGAR Optimization isoflucypram CONF88 water EM64L-G16RevC.01 13-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 104 104 728 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C19H21ClF3N3O)] C1[X(C19H21ClF3N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 378.6710095999997 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;3;4;6;7;8;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.555,-2.3845,-2.368;-3.2255,1.1404,2.3074;-1.2514,-2.185,-1.3452;-2.7281,-1.1921,-2.6048;-1.1897,1.13,-1.2849;-.2308,.8746,.7437;-4.2559,-.6942,1.3855;-4.1181,-1.5392,.3651;-.2219,.3135,2.066;-.3857,-1.156,2.2719;.9446,-.5172,2.5049;.896,1.7143,.3812;-1.2417,.7109,-.1355;2.0424,.9918,-.296;3.3287,1.5525,-.2892;-2.4366,-.0274,.3255;3.6197,2.8399,.4549;1.8212,-.2168,-.9463;-3.0434,-1.1445,-.2822;4.3547,.8616,-.9277;-3.2693,.2063,1.3856;2.8652,-.8749,-1.5725;3.9345,2.5263,1.9199;4.7443,3.6649,-.1622;4.1424,-.3475,-1.5715;-2.5847,-1.9146,-1.4624;-5.3673,-.7782,2.3084;-.6345,.9656,2.8287;-.4881,-1.7816,1.3945;-.9762,-1.4773,3.1197;1.2893,-.3744,3.5201;1.7295,-.7253,1.7904;1.2377,2.1849,1.3016;.5485,2.5255,-.2614;2.7253,3.4673,.4255;.8406,-.6692,-.9587;5.3584,1.2653,-.9285;4.086,3.4437,2.491;3.134,1.9648,2.4059;4.8448,1.9287,1.997;4.5767,3.8499,-1.2239;4.8068,4.6328,.3363;5.7192,3.1873,-.0527;4.9605,-.8612,-2.0572;-3.1238,-2.8555,-1.5727;-6.0405,.0665,2.1817;-5.9058,-1.6955,2.0975;-5.01,-.8092,3.3344; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3056456/Gau-11281.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3056456/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isoflucypram/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 isoflucypram CONF88 water 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 35 19 19 19 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 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 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 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 R48 R49 R50 1 2 3 4 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 16 16 17 17 17 18 18 19 20 20 22 23 23 23 24 24 24 25 26 27 27 27 22 21 26 26 13 9 12 13 8 21 27 19 10 11 28 11 29 30 31 32 14 33 34 16 15 18 17 20 19 21 23 24 35 22 36 26 25 37 25 38 39 40 41 42 43 44 45 46 47 48 1.7344 1.313 1.3655 1.3593 1.2246 1.4364 1.4513 1.3496 1.3319 1.3358 1.447 1.3152 1.4929 1.4979 1.0849 1.494 1.0824 1.082 1.0817 1.0816 1.5149 1.0887 1.0917 1.4783 1.4033 1.3901 1.5151 1.392 1.4091 1.3682 1.5309 1.5253 1.0929 1.3839 1.08 1.482 1.3862 1.0818 1.3817 1.0912 1.0918 1.0917 1.0906 1.0905 1.0911 1.0812 1.0899 1.0875 1.0845 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 9 9 12 8 8 21 7 6 6 6 10 11 9 9 11 11 29 9 9 10 10 31 6 6 6 14 14 33 5 5 6 12 12 15 14 14 17 13 13 19 15 15 15 23 23 24 14 14 22 8 8 16 15 15 25 2 2 7 1 1 18 17 17 17 38 38 39 17 17 17 41 41 42 20 20 22 3 3 3 4 4 19 7 7 7 46 46 47 6 6 6 7 7 7 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 12 13 13 21 27 27 19 10 11 28 28 28 29 30 29 30 30 31 32 31 32 32 14 33 34 33 34 34 6 16 16 15 18 18 17 20 20 19 21 21 23 24 35 24 35 35 22 36 36 16 26 26 25 37 37 7 16 16 18 25 25 38 39 40 39 40 40 41 42 43 42 43 43 22 44 44 4 19 45 19 45 45 46 47 48 47 48 48 116.8123 123.8423 119.2777 110.5691 122.0893 127.3226 105.7353 120.7154 119.4181 114.208 116.9302 115.0557 117.87 117.407 117.2437 119.3945 114.3162 116.7429 118.5774 119.1157 117.4514 114.4626 115.0413 106.4209 109.2545 110.2811 109.3937 106.0431 122.555 119.8629 117.573 120.061 120.223 119.7067 121.194 118.3645 120.3617 127.5607 130.4099 101.973 109.5984 113.7341 108.5075 110.2627 108.1559 106.3817 120.3336 120.9345 118.7228 112.1846 119.2687 128.4704 122.2132 119.932 117.8544 120.2817 130.1802 109.5301 119.1118 119.8567 121.0315 110.9263 112.3636 110.5592 107.5297 107.9087 107.3616 111.8533 109.7174 112.4233 107.6529 108.0176 106.9451 118.346 120.4728 121.1812 106.2774 109.6784 108.7093 111.1282 108.7617 112.0898 110.8607 107.8461 110.5682 109.0822 109.6107 108.8193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 13 13 13 9 9 9 13 13 13 9 9 12 12 21 27 8 8 27 27 8 8 8 21 21 21 7 7 6 6 28 28 6 6 28 28 29 29 30 30 6 6 33 33 34 34 5 5 6 6 12 12 18 18 12 12 15 15 14 14 14 20 20 20 14 14 17 17 13 13 21 21 13 13 19 19 15 15 15 24 24 24 35 35 35 15 15 15 23 23 23 35 35 35 14 14 36 36 8 8 8 16 16 16 15 15 37 37 1 1 18 18 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 22 22 22 22 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 8 8 21 21 21 21 27 27 27 27 27 27 19 19 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 15 15 15 15 18 18 18 18 17 17 17 17 17 17 20 20 20 20 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 22 22 22 22 26 26 26 26 26 26 25 25 25 25 25 25 25 25 10 11 28 10 11 28 14 33 34 14 33 34 5 16 5 16 19 19 2 16 2 16 46 47 48 46 47 48 16 26 29 30 29 30 31 32 31 32 31 32 31 32 15 18 15 18 15 18 19 21 19 21 17 20 17 20 22 36 22 36 23 24 35 23 24 35 25 37 25 37 8 26 8 26 2 7 2 7 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 1 25 1 25 3 4 45 3 4 45 22 44 22 44 20 44 20 44 -126.719 -56.2267 85.6404 56.3028 126.7951 -91.3379 92.1027 -30.3459 -144.4332 -90.7745 146.7769 32.6896 -175.394 3.5087 7.6979 -173.3994 -0.8089 177.7132 179.473 0.4003 1.0476 -178.0251 -110.5817 8.7741 127.6409 67.6782 -172.966 -54.0992 0.9262 178.015 1.3455 -141.6778 148.1473 5.124 139.7178 -3.6514 -1.8424 -145.2116 -146.0803 -0.6469 -0.8301 144.6033 -158.5263 22.5845 -38.176 142.9347 78.0836 -100.8057 52.4848 -124.2783 -126.4488 56.7882 3.539 -179.6967 -177.566 -0.8017 179.6221 -1.4916 0.7289 179.6153 85.5589 -150.514 -32.3451 -91.1412 32.7859 150.9548 0.4528 -179.3203 177.2449 -2.5281 -178.1596 5.0843 -0.6786 -177.4347 -1.4199 177.5321 -178.7973 0.1546 -176.4325 -56.0334 63.8958 57.6321 178.0312 -62.0396 -58.3096 62.0895 -177.9813 52.8362 172.2302 -68.9 176.4027 -64.2033 54.6665 -66.5491 52.8449 171.7148 179.7188 -0.2835 0.8081 -179.1943 -130.3364 112.449 -9.4864 46.2199 -70.9946 167.07 -0.0142 -179.8939 179.7633 -0.1164 179.9208 -0.2004 -0.0768 179.802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 755 A 728 A 1157 755 2819.0934664921 48 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= 728 RedAO= T EigKep= 1.14D-06 NBF= 728 NBsUse= 724 1.00D-06 EigRej= 7.32D-07 NBFU= 724 Berny optimization. local minimum Step number 33 out of a maximum of 262 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00285 0.00359 0.00434 0.00598 0.00702 0.00793 0.01021 0.01264 0.01374 0.01450 0.01690 0.01767 0.01920 0.02102 0.02145 0.02213 0.02235 0.02268 0.02298 0.02303 0.02308 0.02425 0.02639 0.02678 0.02793 0.02997 0.03202 0.03238 0.03502 0.04085 0.04134 0.04622 0.05042 0.05348 0.05438 0.05485 0.05632 0.05694 0.05925 0.06120 0.06503 0.07569 0.07682 0.07988 0.10000 0.10583 0.10630 0.10888 0.11155 0.14075 0.14915 0.15600 0.15744 0.15935 0.15996 0.16000 0.16003 0.16009 0.16053 0.16062 0.16115 0.16340 0.16404 0.16543 0.17165 0.17315 0.17485 0.19236 0.20195 0.21891 0.22406 0.22738 0.23475 0.24031 0.24323 0.24695 0.24753 0.24937 0.25028 0.25112 0.25338 0.25445 0.26204 0.27169 0.27931 0.28470 0.29050 0.29266 0.29841 0.30084 0.31866 0.32256 0.32517 0.34188 0.34504 0.34608 0.34641 0.34673 0.34693 0.34715 0.34744 0.34779 0.34840 0.34932 0.35212 0.35265 0.35340 0.35444 0.35664 0.35735 0.35751 0.35787 0.35838 0.35841 0.35940 0.36010 0.37597 0.38554 0.40468 0.42015 0.42733 0.45008 0.45289 0.45963 0.47336 0.48025 0.48432 0.49402 0.49720 0.52079 0.53104 0.56285 0.58052 0.61191 0.63225 0.88525 1.08045 -3.43403382e-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 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 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1.88837 1.88878 1.88497 1.94447 1.91328 1.95381 1.88733 1.88840 1.87401 2.06126 2.10932 2.11261 1.84311 1.92715 1.89621 1.94294 1.88216 1.96726 1.91710 1.90060 1.89488 1.92225 1.91573 1.91299 -2.13217 -0.90196 1.59312 1.00708 2.23728 -1.55082 1.71760 -0.41606 -2.42646 -1.42178 2.72774 0.71735 -3.05641 0.06964 0.08283 -3.07431 -0.01388 3.09011 3.13317 0.00695 0.03214 -3.09408 -1.23347 0.87292 2.95482 1.86344 -2.31335 -0.23145 0.01588 3.11193 0.02263 -2.46726 2.56071 0.07082 2.44525 -0.05494 -0.03451 -2.53469 -2.57608 -0.02207 -0.01137 2.54263 -3.08301 0.06006 -0.97980 2.16327 1.07069 -2.06943 0.84976 -2.26508 -2.27667 0.89168 0.04497 3.13419 -3.09810 -0.00887 -3.13572 -0.00147 0.00735 -3.14158 1.56175 -2.54838 -0.48450 -1.52636 0.64669 2.71057 0.00544 -3.13281 3.09511 -0.04314 -3.13240 0.06083 -0.01164 -3.10159 -0.00185 3.12246 -3.12172 0.00259 -3.07672 -0.97465 1.11938 1.00150 3.10356 -1.08559 -1.02523 1.07683 -3.11232 0.92581 3.01416 -1.19139 3.09267 -1.10216 0.97547 -1.15291 0.93544 3.01307 3.13788 -0.00214 0.00354 -3.13648 -2.34239 1.89945 -0.21811 0.74486 -1.29649 2.86913 -0.00035 3.14147 3.13796 -0.00341 -3.14140 -0.00003 -0.00138 3.13999 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001201 0.000195 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.751215e-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 R48 R49 R50 1 2 3 4 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 16 16 17 17 17 18 18 19 20 20 22 23 23 23 24 24 24 25 26 27 27 27 22 21 26 26 13 9 12 13 8 21 27 19 10 11 28 11 29 30 31 32 14 33 34 16 15 18 17 20 19 21 23 24 35 22 36 26 25 37 25 38 39 40 41 42 43 44 45 46 47 48 1.7715 1.3246 1.3819 1.3863 1.242 1.4521 1.4662 1.3548 1.3518 1.3455 1.4586 1.331 1.5046 1.5062 1.0839 1.5074 1.0831 1.0832 1.083 1.0822 1.5241 1.0899 1.0914 1.483 1.411 1.3965 1.5242 1.3993 1.4167 1.3787 1.5412 1.5353 1.0927 1.3881 1.0812 1.4875 1.3935 1.0829 1.3867 1.0942 1.0934 1.0946 1.0936 1.0936 1.0934 1.0825 1.0891 1.0902 1.0888 1.0879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 9 9 12 8 8 21 7 6 6 6 10 11 9 9 11 11 29 9 9 10 10 31 6 6 6 14 14 33 5 5 6 12 12 15 14 14 17 13 13 19 15 15 15 23 23 24 14 14 22 8 8 16 15 15 25 2 2 7 1 1 18 17 17 17 38 38 39 17 17 17 41 41 42 20 20 22 3 3 3 4 4 19 7 7 7 46 46 47 6 6 6 7 7 7 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 12 13 13 21 27 27 19 10 11 28 28 28 29 30 29 30 30 31 32 31 32 32 14 33 34 33 34 34 6 16 16 15 18 18 17 20 20 19 21 21 23 24 35 24 35 35 22 36 36 16 26 26 25 37 37 7 16 16 18 25 25 38 39 40 39 40 40 41 42 43 42 43 43 22 44 44 4 19 45 19 45 45 46 47 48 47 48 48 117.9924 123.8165 118.191 110.381 121.6759 127.902 105.4214 120.3066 119.3434 113.6695 117.2073 116.1381 116.7361 117.2325 117.0441 119.5279 115.181 116.5698 117.8986 119.0603 117.2729 115.0907 115.0897 106.7169 108.2496 109.9291 109.2776 107.2783 121.9902 119.617 118.3869 119.7864 120.3273 119.8862 121.2328 118.2764 120.4221 127.4532 130.4128 102.1214 109.8792 113.7366 108.1332 110.5378 107.6524 106.6483 119.9625 120.6163 119.4199 112.3087 118.4672 129.1618 122.2159 119.7798 118.004 120.3604 129.8726 109.7598 118.926 119.5178 121.5561 110.5313 111.5726 110.2135 108.1955 108.2191 108.0003 111.4103 109.6229 111.9456 108.1356 108.1971 107.3724 118.1011 120.8551 121.0438 105.6023 110.418 108.6444 111.3223 107.8396 112.7159 109.8423 108.8948 108.5696 110.1364 109.763 109.6069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 13 13 13 9 9 9 13 13 13 9 9 12 12 21 27 8 8 27 27 8 8 8 21 21 21 7 7 6 6 28 28 6 6 28 28 29 29 30 30 6 6 33 33 34 34 5 5 6 6 12 12 18 18 12 12 15 15 14 14 14 20 20 20 14 14 17 17 13 13 21 21 13 13 19 19 15 15 15 24 24 24 35 35 35 15 15 15 23 23 23 35 35 35 14 14 36 36 8 8 8 16 16 16 15 15 37 37 1 1 18 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 22 22 22 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 8 8 21 21 21 21 27 27 27 27 27 27 19 19 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 15 15 15 15 18 18 18 18 17 17 17 17 17 17 20 20 20 20 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 22 22 22 22 26 26 26 26 26 26 25 25 25 25 25 25 25 10 11 28 10 11 28 14 33 34 14 33 34 5 16 5 16 19 19 2 16 2 16 46 47 48 46 47 48 16 26 29 30 29 30 31 32 31 32 31 32 31 32 15 18 15 18 15 18 19 21 19 21 17 20 17 20 22 36 22 36 23 24 35 23 24 35 25 37 25 37 8 26 8 26 2 7 2 7 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 1 25 1 25 3 4 45 3 4 45 22 44 22 44 20 44 20 -122.1552 -51.6727 91.2873 57.7191 128.2017 -88.8383 98.4135 -23.8355 -139.0227 -81.4681 156.283 41.0957 -175.1282 3.9775 4.746 -176.1484 -0.7958 177.0463 179.5167 0.3997 1.8441 -177.2729 -70.7062 49.9803 169.2645 106.73 -132.5834 -13.2993 0.9098 178.3015 1.2925 -141.3674 146.7142 4.0543 140.1065 -3.1433 -1.9746 -145.2244 -147.5996 -1.2661 -0.6517 145.6818 -176.6387 3.4453 -56.1344 123.9496 61.3502 -118.5658 48.6957 -129.7762 -130.4318 51.0963 2.577 179.5753 -177.5067 -0.5083 -179.6621 -0.0823 0.422 -179.9982 89.4823 -146.0091 -27.758 -87.4521 37.0565 155.3076 0.3112 -179.4965 177.3348 -2.4729 -179.4762 3.4812 -0.6662 -177.7087 -0.1011 178.9061 -178.8604 0.1468 -176.281 -55.8416 64.1374 57.3805 177.8199 -62.201 -58.7411 61.6983 -178.3226 53.0437 172.6972 -68.2635 177.1974 -63.1492 55.8901 -66.0577 53.5958 172.6351 179.7861 -0.1233 0.2012 -179.7081 -134.211 108.8284 -12.4989 42.6765 -74.2842 164.3885 -0.0193 179.9935 179.7916 -0.1956 -179.9881 -0.0009 -0.0792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0591579142 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378.6710095999997 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;3;4;6;7;8;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.555,-2.3845,-2.368;-3.2255,1.1404,2.3074;-1.2514,-2.185,-1.3452;-2.7281,-1.1921,-2.6048;-1.1897,1.13,-1.2849;-.2308,.8746,.7437;-4.2559,-.6942,1.3855;-4.1181,-1.5392,.3651;-.2219,.3135,2.066;-.3857,-1.156,2.2719;.9446,-.5172,2.5049;.896,1.7143,.3813;-1.2417,.7109,-.1355;2.0424,.9918,-.296;3.3287,1.5525,-.2892;-2.4366,-.0274,.3255;3.6197,2.8399,.4549;1.8212,-.2168,-.9463;-3.0434,-1.1445,-.2822;4.3547,.8616,-.9277;-3.2693,.2063,1.3856;2.8652,-.8749,-1.5725;3.9345,2.5263,1.9199;4.7443,3.6649,-.1622;4.1424,-.3475,-1.5715;-2.5847,-1.9146,-1.4624;-5.3673,-.7782,2.3084;-.6345,.9656,2.8287;-.4881,-1.7816,1.3945;-.9762,-1.4773,3.1197;1.2893,-.3744,3.5201;1.7295,-.7253,1.7904;1.2377,2.1849,1.3016;.5485,2.5254,-.2614;2.7253,3.4673,.4255;.8406,-.6692,-.9587;5.3584,1.2653,-.9285;4.086,3.4437,2.491;3.134,1.9649,2.4059;4.8448,1.9287,1.997;4.5767,3.8499,-1.2239;4.8068,4.6328,.3363;5.7192,3.1872,-.0527;4.9605,-.8612,-2.0572;-3.1238,-2.8555,-1.5727;-6.0405,.0665,2.1817;-5.9058,-1.6955,2.0975;-5.01,-.8092,3.3344; 0.000000 8.227901 0.000000 3.946493 5.319429 0.000000 5.421133 5.460576 2.180110 0.000000 5.248595 4.129068 3.316122 3.082410 0.000000 5.297661 3.388787 3.842653 4.660479 2.258270 0.000000 7.958289 2.297260 4.325039 4.301724 4.456525 4.367425 0.000000 7.260557 3.427703 3.400068 3.297485 4.292217 4.591389 1.331929 0.000000 5.886525 3.124644 4.351865 5.510391 3.582131 1.436436 4.213289 4.637474 0.000000 5.629031 3.652262 3.859022 5.410261 4.303864 2.546114 3.997216 4.208822 1.492884 0.000000 5.461221 4.491814 4.735700 6.328735 4.650897 2.533876 5.322566 5.590561 1.497854 1.493951 0.000000 5.206785 4.585435 4.774527 5.522466 2.732659 1.451267 5.775085 5.977198 2.459709 3.668200 3.080858 0.000000 5.383336 3.176101 3.138384 3.453772 1.224577 1.349630 3.656947 3.686115 2.458488 3.164391 3.641332 2.417318 0.000000 3.994369 5.877962 4.694825 5.732089 3.382760 2.502439 6.733384 6.692892 3.341591 4.135541 3.365594 1.514890 3.299934 0.000000 4.518850 7.061868 6.005116 7.041280 4.646048 3.767864 8.085728 8.089651 4.437232 5.262319 4.215993 2.528591 4.649771 1.403269 0.000000 6.142201 2.431893 2.975039 3.166734 2.342572 2.419463 2.208686 2.261579 2.837316 3.044436 4.052411 3.760662 1.478276 4.635287 6.009365 0.000000 6.032905 7.292202 7.226088 8.118618 5.392573 4.332649 8.682180 8.891427 4.871925 5.942308 4.756931 2.947981 5.339795 2.543052 1.515112 6.701916 0.000000 2.694229 6.156060 3.670651 4.939385 3.315673 2.873631 6.526559 6.224470 3.678217 4.013627 3.573381 2.519361 3.301343 1.390072 2.415531 4.447644 3.813230 0.000000 6.101684 3.458276 2.328907 2.344471 3.100878 3.611068 2.110439 1.315211 3.949756 3.686056 4.905625 4.912414 2.590428 5.516255 6.919393 1.409059 7.798386 4.996584 0.000000 3.981280 8.246378 6.394087 7.562797 5.562337 4.880639 9.050628 8.900796 5.496174 6.064599 5.031138 3.795106 5.654157 2.400569 1.391978 6.962898 2.522933 2.753542 7.692406 0.000000 7.397572 1.313039 4.152980 4.262879 3.508499 3.176598 1.335824 2.192869 3.124215 3.310048 4.419602 4.542267 2.584458 5.626578 6.939067 1.368174 7.433641 5.615087 2.158057 7.994089 0.000000 1.734375 7.497432 4.326049 5.696602 4.532619 4.243912 7.713152 7.277576 4.917443 5.042499 4.521204 3.794542 4.630999 2.406391 2.784560 5.694686 4.298664 1.383937 6.053886 2.376899 6.895735 0.000000 6.663716 7.303158 7.729840 8.870693 6.202994 4.632636 8.817017 9.153696 4.710969 5.687422 4.306344 3.501301 5.857701 3.293217 2.489055 7.046542 1.530935 4.495060 8.186258 3.325149 7.586938 4.990794 0.000000 6.800991 8.717254 8.459850 9.240851 6.549676 5.775692 10.119371 10.290960 6.392194 7.448677 6.248311 4.348549 6.675255 3.803162 2.546020 8.089260 1.525251 4.922074 9.153888 2.931895 8.864274 5.111673 2.507496 0.000000 2.702450 8.458434 5.702640 6.998840 5.540402 5.096913 8.910382 8.567761 5.719736 5.994050 5.183737 4.313141 5.671878 2.798309 2.432388 6.854440 3.813002 2.407478 7.343897 1.386241 7.998966 1.381719 4.526832 4.295115 0.000000 5.240028 4.894370 1.365478 1.359350 3.353778 4.264679 3.520303 2.414970 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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;3;4;6;7;8;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9144,3.454,1.2546;3.2643,-2.6028,-.011;1.4839,2.4645,-.1638;2.4529,2.4299,-2.1441;.5304,-.0415,-1.9066;.1973,-1.2398,-.0055;4.5484,-.6752,.0337;4.4271,.654,-.1802;.6567,-1.7548,1.272;1.2255,-.822,2.3066;-.1302,-1.4458,2.5186;-1.1969,-1.4873,-.3861;.9808,-.5428,-.8633;-2.1537,-.3305,-.123;-3.5313,-.4867,-.3856;2.4133,-.3645,-.5235;-4.0969,-1.8146,-.8755;-1.6734,.8827,.3746;3.1555,.8423,-.5255;-4.3826,.5927,-.1241;3.3676,-1.2907,-.1595;-2.5526,1.9289,.618;-4.4938,-2.6912,.3283;-5.2781,-1.6633,-1.8444;-3.9125,1.8053,.3764;2.6915,2.23,-.7932;5.8304,-1.2826,.3729;1.0851,-2.7487,1.2119;1.249,.2307,2.0531;2.0722,-1.1766,2.8817;-.2331,-2.2488,3.238;-.9934,-.7997,2.4254;-1.5205,-2.3698,.1655;-1.2216,-1.7411,-1.4473;-3.3091,-2.3389,-1.4218;-.6202,1.0154,.5799;-5.4453,.4967,-.309;-4.8398,-3.6728,-.0093;-3.6527,-2.8418,1.0107;-5.3046,-2.2172,.8904;-5.0275,-1.0033,-2.6795;-5.546,-2.642,-2.2525;-6.1658,-1.2629,-1.3472;-4.5909,2.6261,.5706;3.4069,2.9832,-.4658;6.4888,-1.2667,-.4959;6.2789,-.7245,1.1932;5.6555,-2.3105,.6832; 0.2706696 0.1175106 0.0978737 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= 747 747 747 747 747 MxSgAt= 48 MxSgA2= 48. 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= 728 RedAO= T EigKep= 1.07D-06 NBF= 728 NBsUse= 724 1.00D-06 EigRej= 8.74D-07 NBFU= 724 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= 739 738 739 739 739 MxSgAt= 48 MxSgA2= 48. 1 8.75240368e-01 -3.81770296e+00 2.23312199e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 17 9 9 9 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 1 1 1 1 -0.002656956 -0.013866414 -0.007224742 0.000693211 0.007972860 0.008867805 0.014531211 -0.003351665 -0.000601996 -0.001457990 0.007523531 -0.015534221 0.001310915 0.008882911 -0.021867021 -0.002327953 0.001103929 -0.000803115 -0.007609645 0.002073366 0.009841984 -0.010816032 -0.015507837 -0.005313866 -0.002385673 0.003434505 0.005641877 -0.005448703 -0.009363095 0.000973054 0.010435408 -0.001447062 0.003032320 0.004139065 0.007390959 0.001147014 -0.001619579 -0.007476678 0.015874016 -0.000707040 0.001108843 -0.000211735 0.000190979 0.001984755 0.000302544 0.003108639 0.002051630 -0.003594922 -0.001281514 0.002301259 -0.000447901 -0.005066192 -0.002693850 0.000068572 0.008646148 0.000999233 -0.008137520 0.005109707 0.001438790 -0.000446846 0.003377651 0.002378264 -0.000858706 0.001183608 0.007677566 0.003874975 -0.000073120 -0.000673465 0.005882337 0.003112654 0.003457357 -0.001381647 0.004524169 -0.002006257 -0.002045353 -0.010069436 -0.006770062 0.011579004 -0.006309988 -0.001063913 0.005189025 -0.001341982 0.000634774 -0.000696816 -0.000161762 0.001003000 -0.001196524 -0.000864534 0.000132023 0.000894358 0.000183353 0.000464253 0.001099301 -0.000304593 0.000445199 -0.000766841 -0.000309361 -0.000947544 0.000291329 -0.001112100 -0.000478012 -0.001306795 -0.000582017 -0.000266290 -0.000024291 -0.001412037 0.000366443 0.000335861 0.000515919 0.000229359 0.000052687 0.000488101 0.002208441 0.000593347 -0.001171561 -0.000865178 -0.000143348 0.001843242 -0.000978275 -0.000688135 -0.000662010 -0.000147961 -0.002081614 -0.000061758 0.001883398 0.001311715 0.001152541 -0.001208479 0.000290888 0.000475002 -0.000978897 -0.000706330 -0.000207405 -0.000472072 -0.000912659 -0.000470079 0.002493588 -0.000759915 -0.000477314 -0.001825821 -0.000996696 0.001946812 0.000748591 0.001605541 0.021867021 0.004954572 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1736.28161040665 -1736.28161346559 -0.000003058937 -1736.28161349224 -0.000000026655 -1736.28161349681 -0.000000004574 -1736.28161349754 -0.000000000723 -1736.28161349770 -0.000000000163 -1736.28161349778 -0.000000000075 -1736.28161350 7 1.730115095460e+03 -9.685453956626e+03 3.416244944880e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245566361 LenY= 4244995581 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) PT455627.100S 2022-01-13T22:06:47.000 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 45 46 47 48 Cl F F F 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 H H H H 0.365555 -0.142623 -0.092740 -0.132688 -0.365560 0.413890 0.087902 -0.114620 -0.342134 -0.285952 -0.483562 -1.182072 -0.389259 0.657527 0.571372 1.320685 0.138347 -0.445832 -0.881630 -0.554880 -0.028709 0.278128 -0.652199 -0.622775 -0.613528 -0.139276 -0.292997 0.216739 0.205434 0.186169 0.180276 0.209938 0.211355 0.232370 0.173006 0.211470 0.160092 0.149838 0.154442 0.154574 0.155810 0.154995 0.148363 0.175298 0.237915 0.205654 0.203766 0.202125 -0.00000 -101.55533 -24.73507 -24.69857 -24.69555 -19.10668 -14.41992 -14.36193 -14.36089 -10.34794 -10.31624 -10.29724 -10.23569 -10.23027 -10.21613 -10.21292 -10.21192 -10.20450 -10.19375 -10.18512 -10.18216 -10.18181 -10.17756 -10.17601 -10.17484 -10.17395 -10.15323 -10.15146 -9.46999 -7.23434 -7.22496 -7.22463 -1.28098 -1.26188 -1.20510 -1.08586 -1.05673 -0.95873 -0.89415 -0.87931 -0.85569 -0.84687 -0.82516 -0.79445 -0.77716 -0.75929 -0.73214 -0.71969 -0.69528 -0.67976 -0.65455 -0.64084 -0.62997 -0.62272 -0.60760 -0.60306 -0.59171 -0.56691 -0.56492 -0.55792 -0.54676 -0.54287 -0.52930 -0.51243 -0.51031 -0.49762 -0.49184 -0.48941 -0.47350 -0.46826 -0.45883 -0.45381 -0.44782 -0.44437 -0.43910 -0.43658 -0.43172 -0.43127 -0.42599 -0.41838 -0.41354 -0.41073 -0.40399 -0.39768 -0.39478 -0.38931 -0.38715 -0.37748 -0.37022 -0.36866 -0.36498 -0.34390 -0.33075 -0.32921 -0.32791 -0.32494 -0.32294 -0.31829 -0.31069 -0.29182 -0.27978 -0.26588 -0.26244 -0.25810 -0.24223 -0.03019 -0.02061 -0.02039 -0.01785 0.00201 0.00674 0.00851 0.01235 0.02049 0.02626 0.02722 0.03085 0.03476 0.03816 0.04134 0.04455 0.04558 0.05244 0.05620 0.05813 0.06234 0.06514 0.06961 0.07127 0.07132 0.07519 0.08032 0.08245 0.08529 0.08768 0.08906 0.09356 0.09488 0.09688 0.10521 0.10888 0.11060 0.11311 0.11394 0.11870 0.12065 0.12083 0.12485 0.12839 0.13166 0.13430 0.13670 0.14044 0.14215 0.14848 0.15072 0.15401 0.15581 0.15744 0.15927 0.16367 0.16477 0.16652 0.16864 0.17088 0.17292 0.17549 0.18078 0.18432 0.18484 0.18648 0.18844 0.19057 0.19285 0.19434 0.19694 0.19952 0.20478 0.20682 0.20952 0.21260 0.21513 0.21670 0.21926 0.22159 0.22343 0.22600 0.22905 0.23322 0.23537 0.23760 0.23953 0.24008 0.24203 0.24713 0.24875 0.25014 0.25264 0.25611 0.25727 0.26075 0.26338 0.26449 0.26832 0.27223 0.27528 0.27639 0.27945 0.28299 0.28425 0.28794 0.29078 0.29346 0.29707 0.29784 0.30155 0.30550 0.30753 0.31162 0.31251 0.31466 0.31867 0.32182 0.32714 0.33108 0.33296 0.33507 0.33693 0.34412 0.34881 0.35000 0.35190 0.35589 0.35893 0.36740 0.36901 0.37373 0.37982 0.38176 0.38394 0.38724 0.39634 0.39716 0.40005 0.40250 0.40589 0.41418 0.41981 0.42197 0.42830 0.43431 0.43439 0.44514 0.44848 0.45143 0.45825 0.46084 0.46676 0.46977 0.47628 0.47989 0.48589 0.49049 0.49640 0.50049 0.50680 0.51029 0.51126 0.51484 0.51969 0.52665 0.52792 0.53395 0.53568 0.54690 0.55159 0.55773 0.56371 0.57343 0.57522 0.58283 0.58661 0.58991 0.59669 0.60305 0.60842 0.61401 0.61793 0.62297 0.62915 0.63133 0.63364 0.64179 0.64238 0.64811 0.65228 0.65844 0.66237 0.66431 0.67385 0.68033 0.68165 0.68805 0.68968 0.69848 0.70028 0.70568 0.70779 0.71139 0.71667 0.71925 0.72667 0.73050 0.73216 0.73821 0.74118 0.74256 0.74889 0.75572 0.75865 0.76199 0.76733 0.77325 0.77575 0.77884 0.78343 0.78491 0.79341 0.79600 0.80221 0.80998 0.81598 0.82087 0.82668 0.82931 0.84507 0.85581 0.85809 0.86617 0.86980 0.87850 0.88205 0.88415 0.88913 0.90343 0.90541 0.91301 0.91402 0.92406 0.92946 0.93138 0.94611 0.95241 0.95909 0.96999 0.97439 0.98226 0.98609 1.00482 1.00795 1.01391 1.02054 1.03468 1.03764 1.04631 1.05100 1.05427 1.06779 1.07190 1.07986 1.08805 1.09762 1.10172 1.11308 1.12571 1.13165 1.14303 1.15311 1.16034 1.16606 1.18582 1.19888 1.20493 1.21959 1.23155 1.24250 1.24511 1.26775 1.27156 1.28359 1.28975 1.29589 1.30818 1.31415 1.31556 1.32469 1.34337 1.34849 1.35680 1.36717 1.37490 1.38049 1.39996 1.40501 1.41291 1.42400 1.42785 1.43808 1.44409 1.46020 1.46231 1.46555 1.46988 1.47763 1.48357 1.48905 1.49461 1.49802 1.50380 1.50705 1.50865 1.52712 1.53044 1.53728 1.53768 1.54854 1.55263 1.55545 1.55948 1.56146 1.56386 1.57448 1.58130 1.58382 1.58653 1.59135 1.60048 1.60677 1.61183 1.61864 1.62858 1.63741 1.64157 1.65013 1.65417 1.65670 1.66003 1.66567 1.67322 1.68217 1.68814 1.69639 1.71015 1.71180 1.72309 1.72741 1.73425 1.74388 1.75156 1.75917 1.77402 1.77624 1.77977 1.79506 1.80098 1.81041 1.81272 1.81472 1.81713 1.82202 1.83689 1.83869 1.85356 1.86521 1.87211 1.88055 1.88779 1.89828 1.90062 1.90777 1.91403 1.92170 1.93705 1.93905 1.95484 1.96370 1.97088 1.97273 1.98019 1.99281 2.00512 2.01717 2.02432 2.02644 2.03503 2.04868 2.05210 2.06657 2.06997 2.07974 2.08144 2.09000 2.09698 2.09836 2.10548 2.11916 2.13462 2.14088 2.15407 2.16742 2.17975 2.18821 2.19330 2.21001 2.21328 2.22523 2.23121 2.23716 2.25886 2.26813 2.27065 2.27890 2.30792 2.31243 2.31702 2.33112 2.34519 2.35151 2.36821 2.37826 2.38811 2.40326 2.41111 2.42639 2.43983 2.45012 2.46066 2.47211 2.48365 2.49154 2.49663 2.50572 2.51607 2.51840 2.52415 2.53635 2.54032 2.55250 2.55822 2.56201 2.57188 2.57929 2.58359 2.59897 2.61568 2.62410 2.63169 2.64213 2.65266 2.65864 2.67031 2.68744 2.69169 2.69916 2.70933 2.71162 2.71810 2.71980 2.72764 2.73014 2.73757 2.75114 2.75742 2.76437 2.77932 2.79160 2.79357 2.80504 2.81968 2.84417 2.84778 2.85745 2.86328 2.86905 2.87743 2.88278 2.89075 2.89655 2.90668 2.91762 2.93218 2.93828 2.94160 2.94972 2.96561 2.97049 2.98590 2.99125 3.00069 3.01156 3.02404 3.02684 3.03908 3.04748 3.06946 3.07319 3.10708 3.12661 3.14356 3.14730 3.16405 3.18647 3.19885 3.21421 3.25428 3.25932 3.33079 3.34346 3.35469 3.38602 3.39749 3.40956 3.42265 3.44887 3.47481 3.49448 3.53468 3.55738 3.56851 3.60255 3.62909 3.65844 3.67031 3.69729 3.70914 3.74467 3.76280 3.76762 3.77489 3.77898 3.79327 3.79816 3.80356 3.81409 3.81676 3.82512 3.83810 3.84263 3.85031 3.86510 3.86864 3.87399 3.89033 3.90039 3.97196 3.98001 4.02128 4.02628 4.03252 4.05500 4.09472 4.11455 4.11520 4.13075 4.17075 4.23092 4.25916 4.27228 4.29290 4.33858 4.39499 4.42011 4.46446 4.58945 4.77179 4.86258 4.87151 4.90369 4.96235 5.03060 5.06116 5.15998 5.27962 5.43358 5.80717 6.34246 6.37588 6.38271 6.39505 6.45199 6.47648 6.57688 6.70450 6.78982 9.79925 23.56982 23.64269 23.73470 23.85256 23.86323 23.90515 23.91256 23.92495 23.92624 23.93334 23.93706 23.98561 23.99536 24.00326 24.04539 24.07633 24.10041 24.11354 24.17735 25.87440 26.23492 26.64191 35.51734 35.57804 35.59149 50.04644 66.77214 66.79740 66.82834 215.79518 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Cl F F F 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 H H H H 0.395743 -0.151462 -0.101027 -0.146337 -0.385600 0.382933 0.094459 -0.125928 -0.317047 -0.244226 -0.457822 -1.006578 -0.353884 0.255491 0.263223 1.376210 0.163998 -0.180529 -1.031542 -0.188632 -0.033203 0.302232 -0.679323 -0.635733 -0.701501 -0.147051 -0.263421 0.222512 0.204443 0.187983 0.181610 0.201380 0.226996 0.221043 0.158192 0.204911 0.161362 0.150313 0.149709 0.154926 0.155996 0.154273 0.149017 0.177928 0.244510 0.209123 0.206530 0.193798 -0.00000 1.16659933e+00 -3.65234211e+00 2.43218153e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9652 -9.2833 6.1820 11.5408 -117.6481 -163.1624 -178.1263 -6.0573 13.4503 0.4193 35.3308 -10.1834 -25.1474 -6.0573 13.4503 0.4193 181.9023 -22.8490 21.0280 40.8197 -76.0679 16.3723 23.0402 -25.4049 1.9081 -2.5605 -8399.9755 -3362.8598 -1532.6873 -514.2399 130.0141 72.0202 -33.3009 25.3207 -28.4574 -2077.8626 -1953.4073 -813.4037 4.9984 47.2068 -32.2958 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1736.2816135 7.543E-9 2.98E-6 17.9505682,-8.5413519,-9.4092162,13.5793396,-15.5451409,0.9511249 C01 [X(C19H21Cl1F3N3O1)] -0.7084551 0.4201014 4.4651618 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Gaussian 16 GINC-DEPAZ20 APULGAR Optimization isoflucypram CONF88 water EM64L-G16RevC.01 138 C1[X(C19H21ClF3N3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378.6710095999997 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;3;4;6;7;8;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5277,-2.649,-1.9082;-3.2253,.9484,2.4585;-1.1933,-1.858,-1.6483;-2.6736,-.6892,-2.7903;-.9459,1.2741,-1.0524;-.1864,.8183,1.0396;-4.3027,-.6898,1.2248;-4.1492,-1.3915,.0797;-.3096,.1457,2.3206;-.4995,-1.3457,2.3799;.8127,-.736,2.8023;1.0255,1.6045,.7889;-1.1243,.7592,.0638;2.0993,.8942,-.0269;3.3348,1.5326,-.266;-2.3894,.038,.3444;3.644,2.9028,.3256;1.8656,-.3835,-.5396;-3.0131,-.9509,-.4558;4.3014,.848,-1.0111;-3.27,.1549,1.3989;2.8515,-1.0263,-1.2755;4.2945,2.7397,1.7133;4.5178,3.7835,-.5787;4.0781,-.4288,-1.5228;-2.542,-1.5666,-1.7252;-5.4809,-.8505,2.0695;-.8089,.7393,3.0776;-.5158,-1.8729,1.4339;-1.1768,-1.7296,3.1331;1.0525,-.6821,3.857;1.6608,-.8803,2.1456;1.4243,1.8852,1.7635;.7362,2.5254,.2795;2.6996,3.4349,.4629;.9233,-.8836,-.3635;5.2611,1.3117,-1.2023;4.4609,3.717,2.1763;3.6672,2.1464,2.3841;5.2617,2.2357,1.6207;4.094,3.8684,-1.5832;4.5899,4.7886,-.1536;5.5353,3.3935,-.6692;4.8417,-.9382,-2.0967;-3.0816,-2.4789,-1.9758;-6.3515,-.4175,1.5764;-5.6423,-1.9118,2.2513;-5.3021,-.3413,3.0141; Optimization isoflucypram CONF88 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 35 19 19 19 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 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 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 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 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 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C2/isoflucypram/water/CONF88/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 R48 R49 R50 1 2 3 4 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 16 16 17 17 17 18 18 19 20 20 22 23 23 23 24 24 24 25 26 27 27 27 22 21 26 26 13 9 12 13 8 21 27 19 10 11 28 11 29 30 31 32 14 33 34 16 15 18 17 20 19 21 23 24 35 22 36 26 25 37 25 38 39 40 41 42 43 44 45 46 47 48 1.7715 1.3246 1.3819 1.3863 1.242 1.4521 1.4662 1.3548 1.3518 1.3455 1.4586 1.331 1.5046 1.5062 1.0839 1.5074 1.0831 1.0832 1.083 1.0822 1.5241 1.0899 1.0914 1.483 1.411 1.3965 1.5242 1.3993 1.4167 1.3787 1.5412 1.5353 1.0927 1.3881 1.0812 1.4875 1.3935 1.0829 1.3867 1.0942 1.0934 1.0946 1.0936 1.0936 1.0934 1.0825 1.0891 1.0902 1.0888 1.0879 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 9 9 12 8 8 21 7 6 6 6 10 11 9 9 11 11 29 9 9 10 10 31 6 6 6 14 14 33 5 5 6 12 12 15 14 14 17 13 13 19 15 15 15 23 23 24 14 14 22 8 8 16 15 15 25 2 2 7 1 1 18 17 17 17 38 38 39 17 17 17 41 41 42 20 20 22 3 3 3 4 4 19 7 7 7 46 46 47 6 6 6 7 7 7 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 12 13 13 21 27 27 19 10 11 28 28 28 29 30 29 30 30 31 32 31 32 32 14 33 34 33 34 34 6 16 16 15 18 18 17 20 20 19 21 21 23 24 35 24 35 35 22 36 36 16 26 26 25 37 37 7 16 16 18 25 25 38 39 40 39 40 40 41 42 43 42 43 43 22 44 44 4 19 45 19 45 45 46 47 48 47 48 48 117.9924 123.8165 118.191 110.381 121.6759 127.902 105.4214 120.3066 119.3434 113.6695 117.2073 116.1381 116.7361 117.2325 117.0441 119.5279 115.181 116.5698 117.8986 119.0603 117.2729 115.0907 115.0897 106.7169 108.2496 109.9291 109.2776 107.2783 121.9902 119.617 118.3869 119.7864 120.3273 119.8862 121.2328 118.2764 120.4221 127.4532 130.4128 102.1214 109.8792 113.7366 108.1332 110.5378 107.6524 106.6483 119.9625 120.6163 119.4199 112.3087 118.4672 129.1618 122.2159 119.7798 118.004 120.3604 129.8726 109.7598 118.926 119.5178 121.5561 110.5313 111.5726 110.2135 108.1955 108.2191 108.0003 111.4103 109.6229 111.9456 108.1356 108.1971 107.3724 118.1011 120.8551 121.0438 105.6023 110.418 108.6444 111.3223 107.8396 112.7159 109.8423 108.8948 108.5696 110.1364 109.763 109.6069 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 12 12 13 13 13 9 9 9 13 13 13 9 9 12 12 21 27 8 8 27 27 8 8 8 21 21 21 7 7 6 6 28 28 6 6 28 28 29 29 30 30 6 6 33 33 34 34 5 5 6 6 12 12 18 18 12 12 15 15 14 14 14 20 20 20 14 14 17 17 13 13 21 21 13 13 19 19 15 15 15 24 24 24 35 35 35 15 15 15 23 23 23 35 35 35 14 14 36 36 8 8 8 16 16 16 15 15 37 37 1 1 18 18 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 22 22 22 22 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 8 8 21 21 21 21 27 27 27 27 27 27 19 19 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 15 15 15 15 18 18 18 18 17 17 17 17 17 17 20 20 20 20 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 22 22 22 22 26 26 26 26 26 26 25 25 25 25 25 25 25 25 10 11 28 10 11 28 14 33 34 14 33 34 5 16 5 16 19 19 2 16 2 16 46 47 48 46 47 48 16 26 29 30 29 30 31 32 31 32 31 32 31 32 15 18 15 18 15 18 19 21 19 21 17 20 17 20 22 36 22 36 23 24 35 23 24 35 25 37 25 37 8 26 8 26 2 7 2 7 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 1 25 1 25 3 4 45 3 4 45 22 44 22 44 20 44 20 44 -122.1552 -51.6727 91.2873 57.7191 128.2017 -88.8383 98.4135 -23.8355 -139.0227 -81.4681 156.283 41.0957 -175.1282 3.9775 4.746 -176.1484 -0.7958 177.0463 179.5167 0.3997 1.8441 -177.2729 -70.7062 49.9803 169.2645 106.73 -132.5834 -13.2993 0.9098 178.3015 1.2925 -141.3674 146.7142 4.0543 140.1065 -3.1433 -1.9746 -145.2244 -147.5996 -1.2661 -0.6517 145.6818 -176.6387 3.4453 -56.1344 123.9496 61.3502 -118.5658 48.6957 -129.7762 -130.4318 51.0963 2.577 179.5753 -177.5067 -0.5083 -179.6621 -0.0823 0.422 -179.9982 89.4823 -146.0091 -27.758 -87.4521 37.0565 155.3076 0.3112 -179.4965 177.3348 -2.4729 -179.4762 3.4812 -0.6662 -177.7087 -0.1011 178.9061 -178.8604 0.1468 -176.281 -55.8416 64.1374 57.3805 177.8199 -62.201 -58.7411 61.6983 -178.3226 53.0437 172.6972 -68.2635 177.1974 -63.1492 55.8901 -66.0577 53.5958 172.6351 179.7861 -0.1233 0.2012 -179.7081 -134.211 108.8284 -12.4989 42.6765 -74.2842 164.3885 -0.0193 179.9935 179.7916 -0.1956 -179.9881 -0.0009 -0.0792 179.908 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00043 0.00272 0.00273 0.00328 0.00404 0.00445 0.00542 0.00603 0.00685 0.00999 0.01113 0.01497 0.01592 0.01693 0.01704 0.01738 0.01766 0.01953 0.02218 0.02273 0.02407 0.02506 0.02598 0.02701 0.02736 0.02814 0.02824 0.03223 0.03414 0.03611 0.04188 0.04440 0.04476 0.04505 0.04559 0.04603 0.04690 0.04964 0.04972 0.05344 0.05496 0.05716 0.05870 0.05898 0.05924 0.06041 0.06978 0.07537 0.09333 0.09639 0.11282 0.11668 0.11810 0.11974 0.12131 0.12394 0.13126 0.13353 0.13830 0.14052 0.14428 0.14841 0.14882 0.15089 0.15507 0.15726 0.16336 0.17181 0.17671 0.17900 0.18004 0.18691 0.18855 0.18981 0.19207 0.19514 0.19790 0.19880 0.20559 0.21546 0.22636 0.23120 0.23337 0.24007 0.24203 0.24525 0.24656 0.25686 0.26148 0.26602 0.26975 0.27869 0.28119 0.29469 0.29720 0.30744 0.32222 0.32728 0.32971 0.33077 0.33118 0.33264 0.33335 0.33728 0.33956 0.34109 0.34175 0.34195 0.34356 0.34581 0.34718 0.35002 0.35161 0.35419 0.35535 0.35743 0.35849 0.35887 0.36041 0.36152 0.36801 0.37265 0.37909 0.38245 0.40464 0.40867 0.42014 0.44570 0.45202 0.46062 0.46586 0.46988 0.48326 0.50087 0.52343 0.55924 0.57141 0.71468 Angle between quadratic step and forces= 79.34 degrees. 1 2 0.00030807 0.00000010 0.00000009 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 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 3.34773 2.50311 2.61141 2.61964 2.34711 2.74400 2.77068 2.56023 2.55451 2.54260 2.75631 2.51524 2.84336 2.84637 2.04821 2.84851 2.04669 2.04694 2.04657 2.04512 2.88020 2.05954 2.06251 2.80254 2.66649 2.63892 2.88027 2.64430 2.67722 2.60545 2.91246 2.90125 2.06488 2.62311 2.04314 2.81097 2.63329 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3.12241 -3.12171 0.00257 -3.07673 -0.97466 1.11937 1.00148 3.10354 -1.08561 -1.02525 1.07681 -3.11234 0.92581 3.01416 -1.19139 3.09268 -1.10216 0.97547 -1.15291 0.93544 3.01307 3.13788 -0.00214 0.00355 -3.13648 -2.34241 1.89942 -0.21813 0.74481 -1.29654 2.86909 -0.00035 3.14147 3.13795 -0.00341 -3.14140 -0.00003 -0.00138 3.13999 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001918 0.000308 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.816576e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 755 A 728 A 728 1157 755 104 104 2802.8579332149 48 48 48 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 -0.0588192282 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 8.068799 0.000000 3.813016 5.373144 0.000000 5.627862 5.525997 2.204950 0.000000 5.309306 4.198584 3.197879 3.140054 0.000000 5.298888 3.356299 3.924503 4.809119 2.271809 0.000000 7.765861 2.316563 4.391812 4.333096 4.506745 4.387779 0.000000 7.079059 3.462293 3.455515 3.302701 4.318336 4.637694 1.351787 0.000000 5.808851 3.027323 4.533010 5.692787 3.613218 1.452064 4.224224 4.703953 0.000000 5.408321 3.563548 4.119498 5.647077 4.340896 2.564664 4.028503 4.314262 1.504643 0.000000 5.365536 4.388662 5.009065 6.590455 4.689482 2.553593 5.353318 5.697556 1.506236 1.507369 0.000000 5.255724 4.613816 4.780377 5.635190 2.717698 1.466183 5.817536 6.021309 2.501337 3.682505 3.094603 0.000000 5.370449 3.191346 3.128251 3.555861 1.242036 1.354817 3.681031 3.711563 2.476639 3.191541 3.672486 2.421163 0.000000 4.034499 5.876346 4.587541 5.738048 3.235655 2.523459 6.712830 6.654295 3.445821 4.190935 3.509522 1.524137 3.227756 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3.174492 1.345484 2.214610 3.100590 3.299943 4.408088 4.574326 2.598369 5.604335 6.949285 1.378747 7.517005 5.515504 2.174485 7.975793 0.000000 1.771541 7.400609 4.146217 5.738893 4.445368 4.241607 7.585999 7.139944 4.929279 4.969244 4.568284 3.810073 4.559448 2.411038 2.792904 5.587783 4.316140 1.388091 5.922053 2.384320 6.783745 0.000000 6.728655 7.765993 7.909200 8.977441 6.103974 4.921778 9.268855 9.540994 5.319294 6.333847 5.038726 3.581812 6.000548 3.354491 2.509175 7.338075 1.541205 4.552970 8.469114 3.316795 8.000048 5.019755 0.000000 6.863352 8.787360 8.098649 8.752884 6.031053 5.791464 10.053090 10.115866 6.703969 7.761193 6.751607 4.337574 6.433701 3.808099 2.562042 7.911420 1.535278 4.939648 8.896291 2.975090 8.816283 5.137738 2.528363 0.000000 2.735303 8.431320 5.463215 6.874623 5.325567 5.129108 8.823621 8.437013 5.861213 6.084986 5.428056 4.335485 5.567223 2.811363 2.445171 6.747822 3.834616 2.421635 7.190030 1.393477 7.929130 1.386675 4.534152 4.339128 0.000000 5.187126 4.929116 1.381900 1.386252 3.327126 4.345251 3.545727 2.423155 4.927951 4.590508 5.695811 5.394776 3.258816 5.521042 6.802240 2.623253 7.902376 4.715061 1.487503 7.291872 3.640555 5.439047 8.780942 8.931900 6.720205 0.000000 9.121091 2.911247 5.763729 5.614707 5.901389 5.646013 1.458575 2.454687 5.272445 5.015606 6.337208 7.071118 5.059078 8.056003 9.426064 3.650052 10.019595 7.810003 3.532317 10.395596 2.519708 8.980475 10.419937 11.334087 10.220480 4.852878 0.000000 6.889941 2.503131 5.406287 6.320634 4.166694 2.132354 4.204957 4.968394 1.083867 2.220358 2.209506 3.058063 3.030356 4.256694 5.383246 3.234206 5.664103 4.636517 4.494429 6.545557 3.035850 5.955273 5.648660 7.142079 6.812589 5.602508 5.037027 0.000000 4.586324 4.043584 3.155836 4.888954 4.033590 2.739764 3.972959 3.907307 2.214330 1.083064 2.220310 3.857897 3.029123 4.077892 5.414193 2.889415 6.429488 3.432695 3.264606 6.048633 3.420300 4.404088 6.670244 7.834659 5.650799 3.765577 5.109032 3.100174 0.000000 6.323167 3.438434 4.783126 6.197585 5.156889 3.443137 3.807103 4.274605 2.220107 1.083193 2.248306 4.632647 3.951943 5.253813 6.523044 3.517299 7.251238 4.955411 4.105895 7.336801 3.307577 6.013097 7.205916 8.752147 7.140296 5.049125 4.519942 2.496801 1.828839 0.000000 6.267542 4.786792 6.060931 7.620462 5.649992 3.423994 5.967126 6.467479 2.213802 2.242975 1.083000 3.826568 4.604871 4.320316 5.207048 4.970257 5.660203 4.481087 5.933078 6.049408 5.042470 5.449570 5.178311 7.185110 6.177499 6.698069 6.775644 2.468362 3.122290 2.567288 0.000000 4.507007 5.226404 4.847246 6.571720 4.654384 2.742362 6.037173 6.187465 2.228326 2.222256 1.082230 2.901428 3.844349 2.839156 3.800038 4.526750 4.642939 2.738423 5.349529 4.463716 5.093261 3.625380 4.497505 6.110279 4.416453 5.754810 7.142193 3.096941 2.495815 3.122212 1.827057 0.000000 5.937827 4.793682 5.701270 6.645184 3.731058 2.063191 6.302366 6.681015 2.518463 3.810532 2.885055 1.089860 3.263842 2.154804 2.809512 4.468859 2.833701 3.262820 5.714846 4.129388 5.016305 4.444015 2.995065 4.319620 4.816348 6.310165 7.433734 2.833225 4.242125 4.659220 3.333483 2.801753 0.000000 5.896561 4.788383 5.162741 5.602188 2.483796 2.084029 6.051613 6.264918 3.304968 4.574321 4.123892 1.091434 2.574391 2.147699 2.834738 3.995126 2.932504 3.226123 5.165513 4.146010 4.787678 4.416613 3.842229 4.076710 4.810766 5.613388 7.297521 3.661524 4.716421 5.468771 4.815252 3.991956 1.756595 0.000000 6.531884 6.728241 6.901226 7.514167 4.500510 3.938045 8.162462 8.387279 4.829616 6.063331 5.140940 2.501859 4.684089 2.656186 2.133950 6.119712 1.092690 4.034956 7.260417 3.380909 6.875318 4.790330 2.142577 2.124215 4.557562 7.568150 9.373721 5.139306 6.281223 6.987741 5.584191 4.746762 2.391566 2.171529 0.000000 2.842003 5.341354 2.660873 4.343381 2.936605 2.469119 5.465458 5.117021 3.127884 3.124779 3.171136 2.743845 2.659678 2.157987 3.415054 3.510552 4.713112 1.081181 3.938013 3.850876 4.665542 2.137786 5.367138 5.894792 3.391759 3.785327 6.850860 4.180338 2.506034 4.165585 4.227300 2.615282 3.527229 3.474078 4.742080 0.000000 4.863906 9.249443 7.204601 8.335811 6.208933 5.911455 10.067967 9.874436 6.693498 7.285551 6.325963 4.689427 6.533139 3.398942 2.153147 7.908541 2.735124 3.852655 8.610419 1.082928 8.993522 3.358291 3.387339 2.655384 2.128754 8.333458 11.435534 7.449173 7.103770 8.336174 6.876379 5.382929 4.883216 4.913558 3.720492 4.933547 0.000000 7.806840 8.174446 8.813567 9.745951 6.754680 5.593906 9.855235 10.228666 5.960889 7.090727 5.790493 4.264920 6.663770 4.289426 3.464842 7.988586 2.180695 5.561131 9.196602 4.291474 8.547451 6.083125 1.094185 2.756423 5.569372 9.600986 10.941347 6.119598 7.520954 7.897100 5.813272 5.382991 3.570225 4.346361 2.473415 6.334882 4.223843 0.000000 6.535926 6.996175 7.478004 8.661503 5.818167 4.292043 8.538566 8.883826 4.452112 5.436581 4.078085 3.133193 5.501534 3.136721 2.740578 6.729640 2.193189 4.265488 7.892044 3.689983 7.284277 4.911667 1.093413 3.490287 4.697323 8.320282 9.631635 4.743004 5.878294 6.248864 4.123891 3.639137 2.341738 3.628156 2.507565 4.925369 4.012451 1.771995 0.000000 6.617310 8.624857 8.313431 9.538473 6.826773 5.659413 10.009693 10.202767 5.991440 6.826072 5.479117 4.363017 6.736898 3.809843 2.787009 8.062183 2.176976 4.802217 9.107089 3.126468 8.784574 4.983808 1.094593 2.790430 4.287474 9.303280 11.186199 6.419840 7.091882 7.711394 5.588611 4.790812 3.856017 4.728930 3.056688 5.699947 2.970374 1.773215 1.770137 0.000000 6.710873 8.856301 7.794378 8.248009 5.693242 5.874055 9.958281 9.918779 6.963478 7.999642 7.155386 4.490874 6.293683 3.904725 2.787028 7.773196 2.186024 4.912647 8.660695 3.081095 8.769900 5.059295 3.490148 1.093557 4.297619 8.578806 11.282279 7.453381 7.957084 9.020117 7.717142 6.509604 4.718154 4.067931 2.513721 5.841446 2.836150 3.780446 4.345968 3.780793 0.000000 7.915125 9.091093 8.936319 9.471940 6.618540 6.324596 10.535279 10.706082 7.189123 8.363692 7.316095 4.871556 6.995407 4.624432 3.491374 8.457399 2.163525 5.858486 9.530949 4.043119 9.255241 6.171993 2.787569 1.093633 5.418242 9.681054 11.754318 7.482301 8.541853 9.302920 7.650316 6.782516 4.703845 4.490071 2.405405 6.757346 3.693037 2.567802 3.777941 3.180657 1.770995 0.000000 6.862411 9.618111 8.591351 9.410292 6.829663 6.503023 10.818802 10.827996 7.324558 8.256875 7.169787 5.066008 7.199074 4.297054 2.909932 8.665290 2.192575 5.267776 9.591336 2.849396 9.607155 5.206232 2.764628 1.093417 4.178718 9.537285 12.118932 7.831442 8.292916 9.260401 7.562565 6.418720 5.009271 4.968329 3.053589 6.297399 2.166347 3.058751 3.790484 2.580477 1.771508 1.762294 0.000000 2.883900 9.454336 6.121139 7.551360 6.283377 6.180900 9.732111 9.261597 6.871849 6.980973 6.346088 5.418000 6.568249 3.893882 3.424428 7.694157 4.696287 3.404341 8.024342 2.158917 8.900114 2.154748 5.323756 4.970325 1.082521 7.419631 11.131970 7.843217 6.483866 8.012380 7.061847 5.302676 5.878014 5.873442 5.501291 4.284948 2.457287 6.330474 5.565247 4.906057 4.891470 6.052702 4.613320 0.000000 5.612217 5.606280 2.014478 2.008212 4.415713 5.324140 3.864774 2.558798 5.747331 5.188781 6.405725 6.417588 4.298384 6.482119 7.757870 3.492436 8.915816 5.561231 2.156397 8.155130 4.284947 6.148264 9.759565 9.945844 7.461171 1.089113 4.977278 6.407713 4.310093 5.503685 7.371619 6.483186 7.302813 6.686158 8.622159 4.602521 9.196050 10.607444 9.270814 10.235875 9.588065 10.723266 10.509133 8.072529 0.000000 9.796036 3.523856 6.251472 5.715720 6.244453 6.310653 2.096525 2.835354 6.113654 5.979423 7.275352 7.689591 5.567481 8.701070 10.051004 4.174206 10.606588 8.485238 3.944553 11.035461 3.139334 9.653988 11.105168 11.850570 10.880413 5.170521 1.090185 5.857704 6.016198 5.560835 7.751832 8.045842 8.111841 7.783284 9.899706 7.543424 12.065053 11.591499 10.373094 11.912598 11.724433 12.239814 12.683183 11.791978 5.249802 0.000000 9.197477 3.750431 5.916358 5.977141 6.566625 6.220016 2.083622 2.686254 5.716335 5.175471 6.584354 7.678731 5.686137 8.543829 9.939279 4.244924 10.635971 8.154314 3.894163 10.822978 3.259741 9.239435 10.984805 11.986391 10.532359 5.054144 1.088801 5.574324 5.191466 4.555414 6.993639 7.376355 8.036964 8.016397 10.068421 7.141528 11.882909 11.565626 10.156449 11.683237 11.954520 12.465076 12.712749 11.391524 4.974718 1.786408 0.000000 9.532015 2.507046 6.396882 6.381322 6.174320 5.604774 2.078833 3.323043 5.063957 4.947314 6.131200 6.984015 5.231593 8.096618 9.426912 3.969246 9.888611 8.000344 4.201313 10.480621 2.642873 9.238537 10.162639 11.240681 10.420167 5.619695 1.087880 4.621760 5.267976 4.354276 6.419310 7.037506 7.194883 7.222022 9.208455 7.103326 11.493131 10.606023 9.329185 10.962542 11.275819 11.584605 12.040103 11.374189 5.865082 1.781580 1.778740 0.000000 C19H21ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378.6710095999997 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;3;4;6;7;8;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9144,3.454,1.2546;3.2643,-2.6028,-.011;1.4839,2.4645,-.1638;2.4529,2.4299,-2.1441;.5304,-.0415,-1.9066;.1973,-1.2398,-.0055;4.5484,-.6752,.0337;4.4271,.654,-.1802;.6567,-1.7548,1.272;1.2255,-.822,2.3066;-.1302,-1.4458,2.5186;-1.1969,-1.4873,-.3861;.9808,-.5428,-.8633;-2.1537,-.3305,-.123;-3.5313,-.4867,-.3856;2.4133,-.3645,-.5235;-4.0969,-1.8146,-.8755;-1.6734,.8827,.3746;3.1555,.8423,-.5255;-4.3826,.5927,-.1241;3.3676,-1.2907,-.1595;-2.5526,1.9289,.618;-4.4938,-2.6912,.3283;-5.2781,-1.6633,-1.8444;-3.9125,1.8053,.3764;2.6915,2.23,-.7932;5.8304,-1.2826,.3729;1.0851,-2.7487,1.2119;1.249,.2307,2.0531;2.0722,-1.1766,2.8817;-.2331,-2.2488,3.238;-.9934,-.7997,2.4254;-1.5205,-2.3698,.1655;-1.2216,-1.7411,-1.4473;-3.3091,-2.3389,-1.4218;-.6202,1.0154,.5799;-5.4453,.4967,-.309;-4.8398,-3.6728,-.0093;-3.6527,-2.8418,1.0107;-5.3046,-2.2172,.8904;-5.0275,-1.0033,-2.6795;-5.546,-2.642,-2.2525;-6.1658,-1.2629,-1.3472;-4.5909,2.6261,.5706;3.4069,2.9832,-.4658;6.4888,-1.2667,-.4959;6.2789,-.7245,1.1932;5.6555,-2.3105,.6832; 0.2706696 0.1175106 0.0978737 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= 728 RedAO= T EigKep= 1.07D-06 NBF= 728 NBsUse= 724 1.00D-06 EigRej= 8.74D-07 NBFU= 724 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= 739 738 739 739 739 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1736.28161349751 -1736.28161350 1 1.730115094507e+03 -9.685453957123e+03 3.416244946331e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245566361 LenY= 4244995581 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= 48. Will process 49 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 14907 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 760000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 6.45D-14 1.00D-09 XBig12= 2.64D+02 6.75D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 6.45D-14 1.00D-09 XBig12= 5.35D+01 1.79D+00. 144 vectors produced by pass 2 Test12= 6.45D-14 1.00D-09 XBig12= 6.30D-01 9.99D-02. 144 vectors produced by pass 3 Test12= 6.45D-14 1.00D-09 XBig12= 3.19D-03 3.91D-03. 144 vectors produced by pass 4 Test12= 6.45D-14 1.00D-09 XBig12= 7.37D-06 1.67D-04. 127 vectors produced by pass 5 Test12= 6.45D-14 1.00D-09 XBig12= 1.29D-08 6.79D-06. 50 vectors produced by pass 6 Test12= 6.45D-14 1.00D-09 XBig12= 1.89D-11 3.19D-07. 3 vectors produced by pass 7 Test12= 6.45D-14 1.00D-09 XBig12= 2.49D-14 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 900 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 365.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 408.581 8.459 386.206 21.591 8.856 300.654 414.169 7.630 409.540 23.359 10.314 312.777 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT194567.900S 2022-01-14T00:22:01.000 -101.55533 -24.73507 -24.69857 -24.69555 -19.10668 -14.41992 -14.36193 -14.36089 -10.34794 -10.31624 -10.29724 -10.23569 -10.23027 -10.21613 -10.21292 -10.21192 -10.20450 -10.19375 -10.18512 -10.18216 -10.18181 -10.17756 -10.17601 -10.17484 -10.17395 -10.15323 -10.15146 -9.46999 -7.23434 -7.22496 -7.22463 -1.28098 -1.26188 -1.20510 -1.08586 -1.05673 -0.95873 -0.89415 -0.87931 -0.85569 -0.84687 -0.82516 -0.79445 -0.77716 -0.75929 -0.73214 -0.71969 -0.69528 -0.67976 -0.65455 -0.64084 -0.62997 -0.62272 -0.60760 -0.60306 -0.59171 -0.56691 -0.56492 -0.55792 -0.54676 -0.54287 -0.52930 -0.51243 -0.51031 -0.49762 -0.49184 -0.48941 -0.47350 -0.46826 -0.45883 -0.45381 -0.44782 -0.44437 -0.43910 -0.43658 -0.43172 -0.43127 -0.42599 -0.41838 -0.41354 -0.41073 -0.40399 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23.92624 23.93334 23.93706 23.98561 23.99536 24.00326 24.04539 24.07633 24.10041 24.11354 24.17735 25.87440 26.23492 26.64191 35.51734 35.57804 35.59149 50.04644 66.77214 66.79740 66.82834 215.79518 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Cl F F F 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 H H H H 0.395743 -0.151462 -0.101027 -0.146337 -0.385600 0.382933 0.094460 -0.125927 -0.317047 -0.244226 -0.457822 -1.006578 -0.353884 0.255492 0.263223 1.376210 0.163998 -0.180529 -1.031542 -0.188632 -0.033203 0.302232 -0.679323 -0.635733 -0.701502 -0.147051 -0.263421 0.222512 0.204443 0.187983 0.181610 0.201380 0.226996 0.221043 0.158192 0.204911 0.161362 0.150313 0.149709 0.154926 0.155996 0.154273 0.149017 0.177928 0.244510 0.209123 0.206530 0.193798 -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 F F F O N N N C C C C C C C C C C C C C C C C C C C 0.395743 -0.151462 -0.101027 -0.146337 -0.385600 0.382933 0.094460 -0.125927 -0.094535 0.148200 -0.074831 -0.558539 -0.353884 0.255492 0.263223 1.376210 0.322190 0.024382 -1.031542 -0.027270 -0.033203 0.302232 -0.224375 -0.176448 -0.523573 0.097459 0.346030 -0.00000 1.16660125e+00 -3.65234305e+00 2.43218296e+00 4.08580935e+02 8.45941256e+00 3.86206444e+02 2.15906812e+01 8.85573956e+00 3.00654335e+02 -9.1171 -3.5705 -0.0016 -0.0015 0.0009 8.9299 18.3563 25.2807 27.3892 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.1283 24.8655 27.2572 48.8816 62.5112 64.2627 74.6540 76.6577 78.7810 81.0726 97.0719 119.2925 127.9679 139.2482 159.9792 179.7077 185.5398 193.0350 211.3616 234.7926 248.4793 271.2250 278.1735 281.5222 289.9386 294.2407 327.2677 360.2840 374.9070 395.7185 407.0258 409.2241 425.8070 451.1795 468.4151 472.1207 512.4106 531.0872 557.7560 573.5614 584.1336 615.6839 635.6671 645.9648 677.9000 693.0343 717.7791 740.5185 748.9765 757.3147 779.4135 789.8887 834.7894 844.2129 857.7025 868.0861 899.4190 903.5787 932.3701 943.9853 946.9859 958.4402 965.9555 972.5406 974.0709 1008.0116 1046.8753 1054.3784 1075.3893 1076.6637 1081.1158 1087.4021 1102.5785 1123.2654 1130.5085 1137.0123 1147.8597 1154.8989 1175.9303 1184.8173 1198.5231 1203.7952 1240.1124 1245.0861 1265.7696 1294.4705 1294.9109 1303.4424 1330.5319 1346.6166 1351.3641 1367.8644 1382.1183 1388.5958 1394.8950 1403.2973 1411.9345 1430.5047 1434.8665 1447.0238 1451.4602 1464.0310 1469.3403 1472.2318 1475.2720 1483.9269 1485.4967 1486.4908 1489.7464 1494.5048 1512.7505 1525.1523 1551.9205 1595.4924 1605.8109 1612.6214 1631.1582 3016.4368 3024.3978 3050.7005 3068.4494 3070.5400 3081.5262 3088.9069 3089.6008 3092.3436 3115.5984 3129.0838 3135.0188 3137.9507 3149.6397 3152.4151 3172.4126 3187.0675 3203.9028 3211.1895 3215.0951 3227.1189 8.6353 5.5229 7.0708 5.0189 7.8898 3.0772 3.3391 3.2347 2.4881 2.2471 3.2893 6.8692 4.3526 8.8067 3.4603 6.1464 4.6509 3.6453 4.2818 5.1108 1.2401 1.4712 2.4811 5.0080 3.8554 3.4144 5.1270 4.4982 4.2247 4.2932 4.3770 3.4875 4.1461 4.7626 8.7685 3.3267 3.9490 4.9501 6.6068 3.9083 4.1596 4.3014 3.8262 5.7104 8.9519 5.4289 8.8721 3.4867 5.0346 3.9815 1.5204 4.5075 1.4147 1.4409 2.1779 5.3679 1.5099 2.6466 5.6169 1.2228 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Gaussian 16 14-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H21ClF3N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378.6710095999997 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isoflucypram/water/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction isoflucypram CONF88 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 35 19 19 19 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 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 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 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 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 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 755 A 728 A 728 1157 755 104 104 2802.8579332149 48 48 48 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 -0.0588192282 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.068799 0.000000 3.813016 5.373144 0.000000 5.627862 5.525997 2.204950 0.000000 5.309306 4.198584 3.197879 3.140054 0.000000 5.298888 3.356299 3.924503 4.809119 2.271809 0.000000 7.765861 2.316563 4.391812 4.333096 4.506745 4.387779 0.000000 7.079059 3.462293 3.455515 3.302701 4.318336 4.637694 1.351787 0.000000 5.808851 3.027323 4.533010 5.692787 3.613218 1.452064 4.224224 4.703953 0.000000 5.408321 3.563548 4.119498 5.647077 4.340896 2.564664 4.028503 4.314262 1.504643 0.000000 5.365536 4.388662 5.009065 6.590455 4.689482 2.553593 5.353318 5.697556 1.506236 1.507369 0.000000 5.255724 4.613816 4.780377 5.635190 2.717698 1.466183 5.817536 6.021309 2.501337 3.682505 3.094603 0.000000 5.370449 3.191346 3.128251 3.555861 1.242036 1.354817 3.681031 3.711563 2.476639 3.191541 3.672486 2.421163 0.000000 4.034499 5.876346 4.587541 5.738048 3.235655 2.523459 6.712830 6.654295 3.445821 4.190935 3.509522 1.524137 3.227756 0.000000 4.564383 7.127330 5.823283 6.885441 4.359977 3.822806 8.092779 8.042347 4.679264 5.476097 4.574012 2.539838 4.537671 1.411047 0.000000 6.039160 2.448891 2.999365 3.230512 2.358534 2.438324 2.228361 2.282603 2.871018 3.103155 4.110169 3.783266 1.483041 4.584723 5.947498 0.000000 6.087539 7.453559 7.068322 7.907189 5.061483 4.418908 8.767277 8.901382 5.216511 6.280008 5.233555 2.959153 5.234510 2.558220 1.524173 6.679009 0.000000 2.728360 6.056311 3.572149 5.075789 3.303762 2.854623 6.422967 6.129956 3.632049 3.878501 3.521435 2.534267 3.257181 1.396458 2.429987 4.366189 3.835491 0.000000 5.974382 3.485027 2.357235 2.373592 3.095106 3.654653 2.134431 1.331006 4.027404 3.809880 5.029699 4.938561 2.600363 5.452092 6.819028 1.416726 7.731622 4.912245 0.000000 4.022399 8.288467 6.157935 7.360633 5.264686 4.934237 9.021890 8.810033 5.731872 6.273763 5.405701 3.813588 5.531841 2.412434 1.399305 6.874576 2.537932 2.769865 7.552856 0.000000 7.239523 1.324590 4.201109 4.314807 3.558439 3.174492 1.345484 2.214610 3.100590 3.299943 4.408088 4.574326 2.598369 5.604335 6.949285 1.378747 7.517005 5.515504 2.174485 7.975793 0.000000 1.771541 7.400609 4.146217 5.738893 4.445368 4.241607 7.585999 7.139944 4.929279 4.969244 4.568284 3.810073 4.559448 2.411038 2.792904 5.587783 4.316140 1.388091 5.922053 2.384320 6.783745 0.000000 6.728655 7.765993 7.909200 8.977441 6.103974 4.921778 9.268855 9.540994 5.319294 6.333847 5.038726 3.581812 6.000548 3.354491 2.509175 7.338075 1.541205 4.552970 8.469114 3.316795 8.000048 5.019755 0.000000 6.863352 8.787360 8.098649 8.752884 6.031053 5.791464 10.053090 10.115866 6.703969 7.761193 6.751607 4.337574 6.433701 3.808099 2.562042 7.911420 1.535278 4.939648 8.896291 2.975090 8.816283 5.137738 2.528363 0.000000 2.735303 8.431320 5.463215 6.874623 5.325567 5.129108 8.823621 8.437013 5.861213 6.084986 5.428056 4.335485 5.567223 2.811363 2.445171 6.747822 3.834616 2.421635 7.190030 1.393477 7.929130 1.386675 4.534152 4.339128 0.000000 5.187126 4.929116 1.381900 1.386252 3.327126 4.345251 3.545727 2.423155 4.927951 4.590508 5.695811 5.394776 3.258816 5.521042 6.802240 2.623253 7.902376 4.715061 1.487503 7.291872 3.640555 5.439047 8.780942 8.931900 6.720205 0.000000 9.121091 2.911247 5.763729 5.614707 5.901389 5.646013 1.458575 2.454687 5.272445 5.015606 6.337208 7.071118 5.059078 8.056003 9.426064 3.650052 10.019595 7.810003 3.532317 10.395596 2.519708 8.980475 10.419937 11.334087 10.220480 4.852878 0.000000 6.889941 2.503131 5.406287 6.320634 4.166694 2.132354 4.204957 4.968394 1.083867 2.220358 2.209506 3.058063 3.030356 4.256694 5.383246 3.234206 5.664103 4.636517 4.494429 6.545557 3.035850 5.955273 5.648660 7.142079 6.812589 5.602508 5.037027 0.000000 4.586324 4.043584 3.155836 4.888954 4.033590 2.739764 3.972959 3.907307 2.214330 1.083064 2.220310 3.857897 3.029123 4.077892 5.414193 2.889415 6.429488 3.432695 3.264606 6.048633 3.420300 4.404088 6.670244 7.834659 5.650799 3.765577 5.109032 3.100174 0.000000 6.323167 3.438434 4.783126 6.197585 5.156889 3.443137 3.807103 4.274605 2.220107 1.083193 2.248306 4.632647 3.951943 5.253813 6.523044 3.517299 7.251238 4.955411 4.105895 7.336801 3.307577 6.013097 7.205916 8.752147 7.140296 5.049125 4.519942 2.496801 1.828839 0.000000 6.267542 4.786792 6.060931 7.620462 5.649992 3.423994 5.967126 6.467479 2.213802 2.242975 1.083000 3.826568 4.604871 4.320316 5.207048 4.970257 5.660203 4.481087 5.933078 6.049408 5.042470 5.449570 5.178311 7.185110 6.177499 6.698069 6.775644 2.468362 3.122290 2.567288 0.000000 4.507007 5.226404 4.847246 6.571720 4.654384 2.742362 6.037173 6.187465 2.228326 2.222256 1.082230 2.901428 3.844349 2.839156 3.800038 4.526750 4.642939 2.738423 5.349529 4.463716 5.093261 3.625380 4.497505 6.110279 4.416453 5.754810 7.142193 3.096941 2.495815 3.122212 1.827057 0.000000 5.937827 4.793682 5.701270 6.645184 3.731058 2.063191 6.302366 6.681015 2.518463 3.810532 2.885055 1.089860 3.263842 2.154804 2.809512 4.468859 2.833701 3.262820 5.714846 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10.635971 8.154314 3.894163 10.822978 3.259741 9.239435 10.984805 11.986391 10.532359 5.054144 1.088801 5.574324 5.191466 4.555414 6.993639 7.376355 8.036964 8.016397 10.068421 7.141528 11.882909 11.565626 10.156449 11.683237 11.954520 12.465076 12.712749 11.391524 4.974718 1.786408 0.000000 9.532015 2.507046 6.396882 6.381322 6.174320 5.604774 2.078833 3.323043 5.063957 4.947314 6.131200 6.984015 5.231593 8.096618 9.426912 3.969246 9.888611 8.000344 4.201313 10.480621 2.642873 9.238537 10.162639 11.240681 10.420167 5.619695 1.087880 4.621760 5.267976 4.354276 6.419310 7.037506 7.194883 7.222022 9.208455 7.103326 11.493131 10.606023 9.329185 10.962542 11.275819 11.584605 12.040103 11.374189 5.865082 1.781580 1.778740 0.000000 C19H21ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378.6710095999997 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;3;4;6;7;8;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9144,3.454,1.2546;3.2643,-2.6028,-.011;1.4839,2.4645,-.1638;2.4529,2.4299,-2.1441;.5304,-.0415,-1.9066;.1973,-1.2398,-.0055;4.5484,-.6752,.0337;4.4271,.654,-.1802;.6567,-1.7548,1.272;1.2255,-.822,2.3066;-.1302,-1.4458,2.5186;-1.1969,-1.4873,-.3861;.9808,-.5428,-.8633;-2.1537,-.3305,-.123;-3.5313,-.4867,-.3856;2.4133,-.3645,-.5235;-4.0969,-1.8146,-.8755;-1.6734,.8827,.3746;3.1555,.8423,-.5255;-4.3826,.5927,-.1241;3.3676,-1.2907,-.1595;-2.5526,1.9289,.618;-4.4938,-2.6912,.3283;-5.2781,-1.6633,-1.8444;-3.9125,1.8053,.3764;2.6915,2.23,-.7932;5.8304,-1.2826,.3729;1.0851,-2.7487,1.2119;1.249,.2307,2.0531;2.0722,-1.1766,2.8817;-.2331,-2.2488,3.238;-.9934,-.7997,2.4254;-1.5205,-2.3698,.1655;-1.2216,-1.7411,-1.4473;-3.3091,-2.3389,-1.4218;-.6202,1.0154,.5799;-5.4453,.4967,-.309;-4.8398,-3.6728,-.0093;-3.6527,-2.8418,1.0107;-5.3046,-2.2172,.8904;-5.0275,-1.0033,-2.6795;-5.546,-2.642,-2.2525;-6.1658,-1.2629,-1.3472;-4.5909,2.6261,.5706;3.4069,2.9832,-.4658;6.4888,-1.2667,-.4959;6.2789,-.7245,1.1932;5.6555,-2.3105,.6832; 0.2706696 0.1175106 0.0978737 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= 728 RedAO= T EigKep= 1.07D-06 NBF= 728 NBsUse= 724 1.00D-06 EigRej= 8.74D-07 NBFU= 724 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= 739 738 739 739 739 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1736.28161349756 -1736.28161349742 0.000000000139 -1736.28161350 2 1.730115095038e+03 -9.685453958420e+03 3.416244947097e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245566361 LenY= 4244995581 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. PT2425S 2022-01-14T00:23:47.000 -101.55533 -24.73507 -24.69857 -24.69555 -19.10668 -14.41992 -14.36193 -14.36089 -10.34794 -10.31624 -10.29724 -10.23569 -10.23027 -10.21613 -10.21292 -10.21192 -10.20450 -10.19375 -10.18512 -10.18216 -10.18181 -10.17756 -10.17601 -10.17484 -10.17395 -10.15323 -10.15146 -9.46999 -7.23434 -7.22496 -7.22463 -1.28098 -1.26188 -1.20510 -1.08586 -1.05673 -0.95873 -0.89415 -0.87931 -0.85569 -0.84687 -0.82516 -0.79445 -0.77716 -0.75929 -0.73214 -0.71969 -0.69528 -0.67976 -0.65455 -0.64084 -0.62997 -0.62272 -0.60760 -0.60306 -0.59171 -0.56691 -0.56492 -0.55792 -0.54676 -0.54287 -0.52930 -0.51243 -0.51031 -0.49762 -0.49184 -0.48941 -0.47350 -0.46826 -0.45883 -0.45381 -0.44782 -0.44437 -0.43910 -0.43658 -0.43172 -0.43127 -0.42599 -0.41838 -0.41354 -0.41073 -0.40399 -0.39768 -0.39478 -0.38931 -0.38715 -0.37748 -0.37022 -0.36866 -0.36498 -0.34390 -0.33075 -0.32921 -0.32791 -0.32494 -0.32294 -0.31829 -0.31069 -0.29182 -0.27978 -0.26588 -0.26244 -0.25810 -0.24223 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0.34881 0.35000 0.35190 0.35589 0.35893 0.36740 0.36901 0.37373 0.37982 0.38176 0.38394 0.38724 0.39634 0.39716 0.40005 0.40250 0.40589 0.41418 0.41981 0.42197 0.42830 0.43431 0.43439 0.44514 0.44848 0.45143 0.45825 0.46084 0.46676 0.46977 0.47628 0.47989 0.48589 0.49049 0.49640 0.50049 0.50680 0.51029 0.51126 0.51484 0.51969 0.52665 0.52792 0.53395 0.53568 0.54690 0.55159 0.55773 0.56371 0.57343 0.57522 0.58283 0.58661 0.58991 0.59669 0.60305 0.60842 0.61401 0.61793 0.62297 0.62915 0.63133 0.63364 0.64179 0.64238 0.64811 0.65228 0.65844 0.66237 0.66431 0.67385 0.68033 0.68165 0.68805 0.68968 0.69848 0.70028 0.70568 0.70779 0.71139 0.71667 0.71925 0.72667 0.73050 0.73216 0.73821 0.74118 0.74256 0.74889 0.75572 0.75865 0.76199 0.76733 0.77325 0.77575 0.77884 0.78343 0.78491 0.79341 0.79600 0.80221 0.80998 0.81598 0.82087 0.82668 0.82931 0.84507 0.85581 0.85809 0.86617 0.86980 0.87850 0.88205 0.88415 0.88913 0.90343 0.90541 0.91301 0.91402 0.92406 0.92946 0.93138 0.94611 0.95241 0.95909 0.96999 0.97439 0.98226 0.98609 1.00482 1.00795 1.01391 1.02054 1.03468 1.03764 1.04631 1.05100 1.05427 1.06779 1.07190 1.07986 1.08805 1.09762 1.10172 1.11308 1.12571 1.13165 1.14303 1.15311 1.16034 1.16606 1.18582 1.19888 1.20493 1.21959 1.23155 1.24250 1.24511 1.26775 1.27156 1.28359 1.28975 1.29589 1.30818 1.31415 1.31556 1.32469 1.34337 1.34849 1.35680 1.36717 1.37490 1.38049 1.39996 1.40501 1.41291 1.42400 1.42785 1.43808 1.44409 1.46020 1.46231 1.46555 1.46988 1.47763 1.48357 1.48905 1.49461 1.49802 1.50380 1.50705 1.50865 1.52712 1.53044 1.53728 1.53768 1.54854 1.55263 1.55545 1.55948 1.56146 1.56386 1.57448 1.58130 1.58382 1.58653 1.59135 1.60048 1.60677 1.61183 1.61864 1.62858 1.63741 1.64157 1.65013 1.65417 1.65670 1.66003 1.66567 1.67322 1.68217 1.68814 1.69639 1.71015 1.71180 1.72309 1.72741 1.73425 1.74388 1.75156 1.75917 1.77402 1.77624 1.77977 1.79506 1.80098 1.81041 1.81272 1.81472 1.81713 1.82202 1.83689 1.83869 1.85356 1.86521 1.87211 1.88055 1.88779 1.89828 1.90062 1.90777 1.91403 1.92170 1.93705 1.93905 1.95484 1.96370 1.97088 1.97273 1.98019 1.99281 2.00512 2.01717 2.02432 2.02644 2.03503 2.04868 2.05210 2.06657 2.06997 2.07974 2.08144 2.09000 2.09698 2.09836 2.10548 2.11916 2.13462 2.14088 2.15407 2.16742 2.17975 2.18821 2.19330 2.21001 2.21328 2.22523 2.23121 2.23716 2.25886 2.26813 2.27065 2.27890 2.30792 2.31243 2.31702 2.33112 2.34519 2.35151 2.36821 2.37826 2.38811 2.40326 2.41111 2.42639 2.43983 2.45012 2.46066 2.47211 2.48365 2.49154 2.49663 2.50572 2.51607 2.51840 2.52415 2.53635 2.54032 2.55250 2.55822 2.56201 2.57188 2.57929 2.58359 2.59897 2.61568 2.62410 2.63169 2.64213 2.65266 2.65864 2.67031 2.68744 2.69169 2.69916 2.70933 2.71162 2.71810 2.71980 2.72764 2.73014 2.73757 2.75114 2.75742 2.76437 2.77932 2.79160 2.79357 2.80504 2.81968 2.84417 2.84778 2.85745 2.86328 2.86905 2.87743 2.88278 2.89075 2.89655 2.90668 2.91762 2.93218 2.93828 2.94160 2.94972 2.96561 2.97049 2.98590 2.99125 3.00069 3.01156 3.02404 3.02684 3.03908 3.04748 3.06946 3.07319 3.10708 3.12661 3.14356 3.14730 3.16405 3.18647 3.19885 3.21421 3.25428 3.25932 3.33079 3.34346 3.35469 3.38602 3.39749 3.40956 3.42265 3.44887 3.47481 3.49448 3.53468 3.55738 3.56851 3.60255 3.62909 3.65844 3.67031 3.69729 3.70914 3.74467 3.76280 3.76762 3.77489 3.77898 3.79327 3.79816 3.80356 3.81409 3.81676 3.82512 3.83810 3.84263 3.85031 3.86510 3.86864 3.87399 3.89033 3.90039 3.97196 3.98001 4.02128 4.02628 4.03252 4.05500 4.09472 4.11455 4.11520 4.13075 4.17075 4.23092 4.25916 4.27228 4.29290 4.33858 4.39499 4.42011 4.46446 4.58945 4.77179 4.86258 4.87151 4.90369 4.96235 5.03060 5.06116 5.15998 5.27962 5.43358 5.80717 6.34246 6.37588 6.38271 6.39505 6.45199 6.47648 6.57688 6.70450 6.78982 9.79925 23.56982 23.64269 23.73470 23.85256 23.86323 23.90515 23.91256 23.92495 23.92624 23.93334 23.93706 23.98561 23.99536 24.00326 24.04539 24.07633 24.10041 24.11354 24.17735 25.87440 26.23492 26.64191 35.51734 35.57804 35.59149 50.04644 66.77214 66.79740 66.82834 215.79518 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Cl F F F 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 H H H H 0.395743 -0.151462 -0.101027 -0.146337 -0.385600 0.382933 0.094459 -0.125928 -0.317047 -0.244226 -0.457822 -1.006578 -0.353884 0.255492 0.263223 1.376210 0.163998 -0.180529 -1.031542 -0.188632 -0.033203 0.302232 -0.679323 -0.635733 -0.701501 -0.147051 -0.263421 0.222512 0.204443 0.187983 0.181610 0.201380 0.226996 0.221043 0.158192 0.204911 0.161362 0.150313 0.149709 0.154926 0.155996 0.154273 0.149017 0.177928 0.244510 0.209123 0.206530 0.193798 -0.00000 2.9652 -9.2833 6.1820 11.5408 -117.6481 -163.1624 -178.1263 -6.0573 13.4503 0.4193 35.3308 -10.1834 -25.1474 -6.0573 13.4503 0.4193 181.9024 -22.8490 21.0280 40.8197 -76.0679 16.3724 23.0402 -25.4049 1.9081 -2.5605 -8399.9753 -3362.8598 -1532.6873 -514.2398 130.0141 72.0202 -33.3009 25.3207 -28.4574 -2077.8627 -1953.4073 -813.4037 4.9984 47.2068 -32.2958 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ20 APULGAR 2022-01-14T00:00:00.000 0 Wavefunction isoflucypramCONF88 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1736.2816135 RMSD=5.693e-09 Dipole=-0.7084555,0.420101,4.4651625 Quadrupole=17.9505707,-8.5413524,-9.4092183,13.5793433,-15.5451409,0.9511247 PG=C01 [X(C19H21Cl1F3N3O1)] 0 2.5276732333 -2.6490199282 -1.9081580256 0 -3.2252610927 0.9483738995 2.4585356678 0 -1.1933350437 -1.8580329834 -1.6482922194 0 -2.6736323277 -0.6891740551 -2.7903482839 0 -0.9458986731 1.2740744635 -1.0523810535 0 -0.18641544 0.8183116997 1.0396466584 0 -4.302719568 -0.6897830449 1.2248472681 0 -4.1491603755 -1.3915332407 0.0797293068 0 -0.3095550321 0.1456772579 2.3206188671 0 -0.4995146955 -1.3457484636 2.379913104 0 0.8127115076 -0.735959296 2.8022647042 0 1.0255154319 1.6044635697 0.7888833223 0 -1.1243237073 0.7592350924 0.063753953 0 2.0993360497 0.8942007343 -0.0268558333 0 3.334785839 1.532562777 -0.266046305 0 -2.3893940664 0.0379579107 0.344408075 0 3.6439937767 2.9027510618 0.3256285137 0 1.8655506539 -0.3835193233 -0.5395642785 0 -3.0130999381 -0.9508812352 -0.4557795514 0 4.3013547881 0.847994305 -1.0111408052 0 -3.2699528443 0.1548681469 1.3988707914 0 2.851456527 -1.0262718415 -1.2755362199 0 4.2944729592 2.739702748 1.7132901356 0 4.5177918621 3.783519317 -0.5786952245 0 4.0781124668 -0.4287597372 -1.5228448334 0 -2.5419663742 -1.5666269798 -1.7252502989 0 -5.4809447438 -0.8504820213 2.0694784383 0 -0.8089122914 0.7393214857 3.0775844762 0 -0.5157648211 -1.8728576914 1.4339113758 0 -1.1767879349 -1.7296058682 3.1330811356 0 1.052486174 -0.6821203222 3.857014762 0 1.6607800199 -0.8802833237 2.1456273831 0 1.4243302136 1.8852016591 1.7635258078 0 0.7362392521 2.5253738854 0.2794992016 0 2.6995669739 3.4349153316 0.4628537078 0 0.9232556484 -0.8835538917 -0.3635049005 0 5.2611102929 1.3117449815 -1.2022906855 0 4.4608663924 3.7170161699 2.1763375227 0 3.6671744485 2.1463992976 2.3841402481 0 5.2617249059 2.2357315244 1.6207170438 0 4.0940081653 3.86840535 -1.5832193751 0 4.5899463532 4.7885761505 -0.1536205063 0 5.5352671007 3.3934958209 -0.669177366 0 4.841671606 -0.9382426922 -2.0966533789 0 -3.0815560707 -2.4788879708 -1.9758305922 0 -6.3515502596 -0.4175441716 1.5764116286 0 -5.6423306493 -1.9117938853 2.251302966 0 -5.3021084331 -0.34133684 3.014080009 Gaussian 16 14-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H21ClF3N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378.6710095999997 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;3;4;6;7;8;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5277,-2.649,-1.9082;-3.2253,.9484,2.4585;-1.1933,-1.858,-1.6483;-2.6736,-.6892,-2.7903;-.9459,1.2741,-1.0524;-.1864,.8183,1.0396;-4.3027,-.6898,1.2248;-4.1492,-1.3915,.0797;-.3096,.1457,2.3206;-.4995,-1.3457,2.3799;.8127,-.736,2.8023;1.0255,1.6045,.7889;-1.1243,.7592,.0638;2.0993,.8942,-.0269;3.3348,1.5326,-.266;-2.3894,.038,.3444;3.644,2.9028,.3256;1.8656,-.3835,-.5396;-3.0131,-.9509,-.4558;4.3014,.848,-1.0111;-3.27,.1549,1.3989;2.8515,-1.0263,-1.2755;4.2945,2.7397,1.7133;4.5178,3.7835,-.5787;4.0781,-.4288,-1.5228;-2.542,-1.5666,-1.7252;-5.4809,-.8505,2.0695;-.8089,.7393,3.0776;-.5158,-1.8729,1.4339;-1.1768,-1.7296,3.1331;1.0525,-.6821,3.857;1.6608,-.8803,2.1456;1.4243,1.8852,1.7635;.7362,2.5254,.2795;2.6996,3.4349,.4629;.9233,-.8836,-.3635;5.2611,1.3117,-1.2023;4.4609,3.717,2.1763;3.6672,2.1464,2.3841;5.2617,2.2357,1.6207;4.094,3.8684,-1.5832;4.5899,4.7886,-.1536;5.5353,3.3935,-.6692;4.8417,-.9382,-2.0967;-3.0816,-2.4789,-1.9758;-6.3515,-.4175,1.5764;-5.6423,-1.9118,2.2513;-5.3021,-.3413,3.0141; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isoflucypram/water/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 isoflucypram CONF88 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 35 19 19 19 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 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 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 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 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 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 755 A 728 A 728 1157 755 104 104 2802.8579332149 48 48 48 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 -0.0588192282 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.068799 0.000000 3.813016 5.373144 0.000000 5.627862 5.525997 2.204950 0.000000 5.309306 4.198584 3.197879 3.140054 0.000000 5.298888 3.356299 3.924503 4.809119 2.271809 0.000000 7.765861 2.316563 4.391812 4.333096 4.506745 4.387779 0.000000 7.079059 3.462293 3.455515 3.302701 4.318336 4.637694 1.351787 0.000000 5.808851 3.027323 4.533010 5.692787 3.613218 1.452064 4.224224 4.703953 0.000000 5.408321 3.563548 4.119498 5.647077 4.340896 2.564664 4.028503 4.314262 1.504643 0.000000 5.365536 4.388662 5.009065 6.590455 4.689482 2.553593 5.353318 5.697556 1.506236 1.507369 0.000000 5.255724 4.613816 4.780377 5.635190 2.717698 1.466183 5.817536 6.021309 2.501337 3.682505 3.094603 0.000000 5.370449 3.191346 3.128251 3.555861 1.242036 1.354817 3.681031 3.711563 2.476639 3.191541 3.672486 2.421163 0.000000 4.034499 5.876346 4.587541 5.738048 3.235655 2.523459 6.712830 6.654295 3.445821 4.190935 3.509522 1.524137 3.227756 0.000000 4.564383 7.127330 5.823283 6.885441 4.359977 3.822806 8.092779 8.042347 4.679264 5.476097 4.574012 2.539838 4.537671 1.411047 0.000000 6.039160 2.448891 2.999365 3.230512 2.358534 2.438324 2.228361 2.282603 2.871018 3.103155 4.110169 3.783266 1.483041 4.584723 5.947498 0.000000 6.087539 7.453559 7.068322 7.907189 5.061483 4.418908 8.767277 8.901382 5.216511 6.280008 5.233555 2.959153 5.234510 2.558220 1.524173 6.679009 0.000000 2.728360 6.056311 3.572149 5.075789 3.303762 2.854623 6.422967 6.129956 3.632049 3.878501 3.521435 2.534267 3.257181 1.396458 2.429987 4.366189 3.835491 0.000000 5.974382 3.485027 2.357235 2.373592 3.095106 3.654653 2.134431 1.331006 4.027404 3.809880 5.029699 4.938561 2.600363 5.452092 6.819028 1.416726 7.731622 4.912245 0.000000 4.022399 8.288467 6.157935 7.360633 5.264686 4.934237 9.021890 8.810033 5.731872 6.273763 5.405701 3.813588 5.531841 2.412434 1.399305 6.874576 2.537932 2.769865 7.552856 0.000000 7.239523 1.324590 4.201109 4.314807 3.558439 3.174492 1.345484 2.214610 3.100590 3.299943 4.408088 4.574326 2.598369 5.604335 6.949285 1.378747 7.517005 5.515504 2.174485 7.975793 0.000000 1.771541 7.400609 4.146217 5.738893 4.445368 4.241607 7.585999 7.139944 4.929279 4.969244 4.568284 3.810073 4.559448 2.411038 2.792904 5.587783 4.316140 1.388091 5.922053 2.384320 6.783745 0.000000 6.728655 7.765993 7.909200 8.977441 6.103974 4.921778 9.268855 9.540994 5.319294 6.333847 5.038726 3.581812 6.000548 3.354491 2.509175 7.338075 1.541205 4.552970 8.469114 3.316795 8.000048 5.019755 0.000000 6.863352 8.787360 8.098649 8.752884 6.031053 5.791464 10.053090 10.115866 6.703969 7.761193 6.751607 4.337574 6.433701 3.808099 2.562042 7.911420 1.535278 4.939648 8.896291 2.975090 8.816283 5.137738 2.528363 0.000000 2.735303 8.431320 5.463215 6.874623 5.325567 5.129108 8.823621 8.437013 5.861213 6.084986 5.428056 4.335485 5.567223 2.811363 2.445171 6.747822 3.834616 2.421635 7.190030 1.393477 7.929130 1.386675 4.534152 4.339128 0.000000 5.187126 4.929116 1.381900 1.386252 3.327126 4.345251 3.545727 2.423155 4.927951 4.590508 5.695811 5.394776 3.258816 5.521042 6.802240 2.623253 7.902376 4.715061 1.487503 7.291872 3.640555 5.439047 8.780942 8.931900 6.720205 0.000000 9.121091 2.911247 5.763729 5.614707 5.901389 5.646013 1.458575 2.454687 5.272445 5.015606 6.337208 7.071118 5.059078 8.056003 9.426064 3.650052 10.019595 7.810003 3.532317 10.395596 2.519708 8.980475 10.419937 11.334087 10.220480 4.852878 0.000000 6.889941 2.503131 5.406287 6.320634 4.166694 2.132354 4.204957 4.968394 1.083867 2.220358 2.209506 3.058063 3.030356 4.256694 5.383246 3.234206 5.664103 4.636517 4.494429 6.545557 3.035850 5.955273 5.648660 7.142079 6.812589 5.602508 5.037027 0.000000 4.586324 4.043584 3.155836 4.888954 4.033590 2.739764 3.972959 3.907307 2.214330 1.083064 2.220310 3.857897 3.029123 4.077892 5.414193 2.889415 6.429488 3.432695 3.264606 6.048633 3.420300 4.404088 6.670244 7.834659 5.650799 3.765577 5.109032 3.100174 0.000000 6.323167 3.438434 4.783126 6.197585 5.156889 3.443137 3.807103 4.274605 2.220107 1.083193 2.248306 4.632647 3.951943 5.253813 6.523044 3.517299 7.251238 4.955411 4.105895 7.336801 3.307577 6.013097 7.205916 8.752147 7.140296 5.049125 4.519942 2.496801 1.828839 0.000000 6.267542 4.786792 6.060931 7.620462 5.649992 3.423994 5.967126 6.467479 2.213802 2.242975 1.083000 3.826568 4.604871 4.320316 5.207048 4.970257 5.660203 4.481087 5.933078 6.049408 5.042470 5.449570 5.178311 7.185110 6.177499 6.698069 6.775644 2.468362 3.122290 2.567288 0.000000 4.507007 5.226404 4.847246 6.571720 4.654384 2.742362 6.037173 6.187465 2.228326 2.222256 1.082230 2.901428 3.844349 2.839156 3.800038 4.526750 4.642939 2.738423 5.349529 4.463716 5.093261 3.625380 4.497505 6.110279 4.416453 5.754810 7.142193 3.096941 2.495815 3.122212 1.827057 0.000000 5.937827 4.793682 5.701270 6.645184 3.731058 2.063191 6.302366 6.681015 2.518463 3.810532 2.885055 1.089860 3.263842 2.154804 2.809512 4.468859 2.833701 3.262820 5.714846 4.129388 5.016305 4.444015 2.995065 4.319620 4.816348 6.310165 7.433734 2.833225 4.242125 4.659220 3.333483 2.801753 0.000000 5.896561 4.788383 5.162741 5.602188 2.483796 2.084029 6.051613 6.264918 3.304968 4.574321 4.123892 1.091434 2.574391 2.147699 2.834738 3.995126 2.932504 3.226123 5.165513 4.146010 4.787678 4.416613 3.842229 4.076710 4.810766 5.613388 7.297521 3.661524 4.716421 5.468771 4.815252 3.991956 1.756595 0.000000 6.531884 6.728241 6.901226 7.514167 4.500510 3.938045 8.162462 8.387279 4.829616 6.063331 5.140940 2.501859 4.684089 2.656186 2.133950 6.119712 1.092690 4.034956 7.260417 3.380909 6.875318 4.790330 2.142577 2.124215 4.557562 7.568150 9.373721 5.139306 6.281223 6.987741 5.584191 4.746762 2.391566 2.171529 0.000000 2.842003 5.341354 2.660873 4.343381 2.936605 2.469119 5.465458 5.117021 3.127884 3.124779 3.171136 2.743845 2.659678 2.157987 3.415054 3.510552 4.713112 1.081181 3.938013 3.850876 4.665542 2.137786 5.367138 5.894792 3.391759 3.785327 6.850860 4.180338 2.506034 4.165585 4.227300 2.615282 3.527229 3.474078 4.742080 0.000000 4.863906 9.249443 7.204601 8.335811 6.208933 5.911455 10.067967 9.874436 6.693498 7.285551 6.325963 4.689427 6.533139 3.398942 2.153147 7.908541 2.735124 3.852655 8.610419 1.082928 8.993522 3.358291 3.387339 2.655384 2.128754 8.333458 11.435534 7.449173 7.103770 8.336174 6.876379 5.382929 4.883216 4.913558 3.720492 4.933547 0.000000 7.806840 8.174446 8.813567 9.745951 6.754680 5.593906 9.855235 10.228666 5.960889 7.090727 5.790493 4.264920 6.663770 4.289426 3.464842 7.988586 2.180695 5.561131 9.196602 4.291474 8.547451 6.083125 1.094185 2.756423 5.569372 9.600986 10.941347 6.119598 7.520954 7.897100 5.813272 5.382991 3.570225 4.346361 2.473415 6.334882 4.223843 0.000000 6.535926 6.996175 7.478004 8.661503 5.818167 4.292043 8.538566 8.883826 4.452112 5.436581 4.078085 3.133193 5.501534 3.136721 2.740578 6.729640 2.193189 4.265488 7.892044 3.689983 7.284277 4.911667 1.093413 3.490287 4.697323 8.320282 9.631635 4.743004 5.878294 6.248864 4.123891 3.639137 2.341738 3.628156 2.507565 4.925369 4.012451 1.771995 0.000000 6.617310 8.624857 8.313431 9.538473 6.826773 5.659413 10.009693 10.202767 5.991440 6.826072 5.479117 4.363017 6.736898 3.809843 2.787009 8.062183 2.176976 4.802217 9.107089 3.126468 8.784574 4.983808 1.094593 2.790430 4.287474 9.303280 11.186199 6.419840 7.091882 7.711394 5.588611 4.790812 3.856017 4.728930 3.056688 5.699947 2.970374 1.773215 1.770137 0.000000 6.710873 8.856301 7.794378 8.248009 5.693242 5.874055 9.958281 9.918779 6.963478 7.999642 7.155386 4.490874 6.293683 3.904725 2.787028 7.773196 2.186024 4.912647 8.660695 3.081095 8.769900 5.059295 3.490148 1.093557 4.297619 8.578806 11.282279 7.453381 7.957084 9.020117 7.717142 6.509604 4.718154 4.067931 2.513721 5.841446 2.836150 3.780446 4.345968 3.780793 0.000000 7.915125 9.091093 8.936319 9.471940 6.618540 6.324596 10.535279 10.706082 7.189123 8.363692 7.316095 4.871556 6.995407 4.624432 3.491374 8.457399 2.163525 5.858486 9.530949 4.043119 9.255241 6.171993 2.787569 1.093633 5.418242 9.681054 11.754318 7.482301 8.541853 9.302920 7.650316 6.782516 4.703845 4.490071 2.405405 6.757346 3.693037 2.567802 3.777941 3.180657 1.770995 0.000000 6.862411 9.618111 8.591351 9.410292 6.829663 6.503023 10.818802 10.827996 7.324558 8.256875 7.169787 5.066008 7.199074 4.297054 2.909932 8.665290 2.192575 5.267776 9.591336 2.849396 9.607155 5.206232 2.764628 1.093417 4.178718 9.537285 12.118932 7.831442 8.292916 9.260401 7.562565 6.418720 5.009271 4.968329 3.053589 6.297399 2.166347 3.058751 3.790484 2.580477 1.771508 1.762294 0.000000 2.883900 9.454336 6.121139 7.551360 6.283377 6.180900 9.732111 9.261597 6.871849 6.980973 6.346088 5.418000 6.568249 3.893882 3.424428 7.694157 4.696287 3.404341 8.024342 2.158917 8.900114 2.154748 5.323756 4.970325 1.082521 7.419631 11.131970 7.843217 6.483866 8.012380 7.061847 5.302676 5.878014 5.873442 5.501291 4.284948 2.457287 6.330474 5.565247 4.906057 4.891470 6.052702 4.613320 0.000000 5.612217 5.606280 2.014478 2.008212 4.415713 5.324140 3.864774 2.558798 5.747331 5.188781 6.405725 6.417588 4.298384 6.482119 7.757870 3.492436 8.915816 5.561231 2.156397 8.155130 4.284947 6.148264 9.759565 9.945844 7.461171 1.089113 4.977278 6.407713 4.310093 5.503685 7.371619 6.483186 7.302813 6.686158 8.622159 4.602521 9.196050 10.607444 9.270814 10.235875 9.588065 10.723266 10.509133 8.072529 0.000000 9.796036 3.523856 6.251472 5.715720 6.244453 6.310653 2.096525 2.835354 6.113654 5.979423 7.275352 7.689591 5.567481 8.701070 10.051004 4.174206 10.606588 8.485238 3.944553 11.035461 3.139334 9.653988 11.105168 11.850570 10.880413 5.170521 1.090185 5.857704 6.016198 5.560835 7.751832 8.045842 8.111841 7.783284 9.899706 7.543424 12.065053 11.591499 10.373094 11.912598 11.724433 12.239814 12.683183 11.791978 5.249802 0.000000 9.197477 3.750431 5.916358 5.977141 6.566625 6.220016 2.083622 2.686254 5.716335 5.175471 6.584354 7.678731 5.686137 8.543829 9.939279 4.244924 10.635971 8.154314 3.894163 10.822978 3.259741 9.239435 10.984805 11.986391 10.532359 5.054144 1.088801 5.574324 5.191466 4.555414 6.993639 7.376355 8.036964 8.016397 10.068421 7.141528 11.882909 11.565626 10.156449 11.683237 11.954520 12.465076 12.712749 11.391524 4.974718 1.786408 0.000000 9.532015 2.507046 6.396882 6.381322 6.174320 5.604774 2.078833 3.323043 5.063957 4.947314 6.131200 6.984015 5.231593 8.096618 9.426912 3.969246 9.888611 8.000344 4.201313 10.480621 2.642873 9.238537 10.162639 11.240681 10.420167 5.619695 1.087880 4.621760 5.267976 4.354276 6.419310 7.037506 7.194883 7.222022 9.208455 7.103326 11.493131 10.606023 9.329185 10.962542 11.275819 11.584605 12.040103 11.374189 5.865082 1.781580 1.778740 0.000000 C19H21ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378.6710095999997 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;3;4;6;7;8;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9144,3.454,1.2546;3.2643,-2.6028,-.011;1.4839,2.4645,-.1638;2.4529,2.4299,-2.1441;.5304,-.0415,-1.9066;.1973,-1.2398,-.0055;4.5484,-.6752,.0337;4.4271,.654,-.1802;.6567,-1.7548,1.272;1.2255,-.822,2.3066;-.1302,-1.4458,2.5186;-1.1969,-1.4873,-.3861;.9808,-.5428,-.8633;-2.1537,-.3305,-.123;-3.5313,-.4867,-.3856;2.4133,-.3645,-.5235;-4.0969,-1.8146,-.8755;-1.6734,.8827,.3746;3.1555,.8423,-.5255;-4.3826,.5927,-.1241;3.3676,-1.2907,-.1595;-2.5526,1.9289,.618;-4.4938,-2.6912,.3283;-5.2781,-1.6633,-1.8444;-3.9125,1.8053,.3764;2.6915,2.23,-.7932;5.8304,-1.2826,.3729;1.0851,-2.7487,1.2119;1.249,.2307,2.0531;2.0722,-1.1766,2.8817;-.2331,-2.2488,3.238;-.9934,-.7997,2.4254;-1.5205,-2.3698,.1655;-1.2216,-1.7411,-1.4473;-3.3091,-2.3389,-1.4218;-.6202,1.0154,.5799;-5.4453,.4967,-.309;-4.8398,-3.6728,-.0093;-3.6527,-2.8418,1.0107;-5.3046,-2.2172,.8904;-5.0275,-1.0033,-2.6795;-5.546,-2.642,-2.2525;-6.1658,-1.2629,-1.3472;-4.5909,2.6261,.5706;3.4069,2.9832,-.4658;6.4888,-1.2667,-.4959;6.2789,-.7245,1.1932;5.6555,-2.3105,.6832; 0.2706696 0.1175106 0.0978737 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= 728 RedAO= T EigKep= 1.07D-06 NBF= 728 NBsUse= 724 1.00D-06 EigRej= 8.74D-07 NBFU= 724 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= 739 738 739 739 739 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1736.28161349756 -1736.28161349755 0.000000000005 -1736.28161350 2 1.730115095038e+03 -9.685453958421e+03 3.416244947097e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245566361 LenY= 4244995581 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0780 244.16 0.0081 0.000 102 107 -0.16885 103 106 -0.14828 103 107 0.30392 104 106 0.51844 104 107 0.24840 -1736.09500124 2 Singlet-A 5.2144 237.77 0.0002 0.000 104 105 0.69094 3 Singlet-A 5.2568 235.85 0.0519 0.000 99 105 0.26218 99 108 -0.10381 100 105 -0.20129 101 105 0.48056 101 108 -0.17368 102 105 0.10831 103 105 -0.26534 4 Singlet-A 5.5662 222.74 0.1777 0.000 101 105 -0.10414 103 105 -0.24721 103 106 -0.24061 103 107 -0.11547 104 106 -0.25465 104 107 0.52219 5 Singlet-A 5.6080 221.09 0.0346 0.000 101 105 0.26414 103 105 0.56442 104 106 -0.10466 104 107 0.22944 104 108 -0.10901 6 Singlet-A 5.6670 218.78 0.0028 0.000 103 105 0.10292 104 108 0.68567 7 Singlet-A 5.6955 217.69 0.0351 0.000 101 105 -0.15534 102 105 0.64478 103 108 0.15701 8 Singlet-A 5.7780 214.58 0.0226 0.000 102 106 0.55242 103 106 0.37781 9 Singlet-A 5.8066 213.52 0.1019 0.000 99 105 -0.24771 100 105 0.36025 100 108 -0.21111 101 105 0.33529 101 108 0.22595 102 105 0.16172 102 107 -0.10181 103 105 -0.10760 103 107 -0.12602 103 108 -0.10240 10 Singlet-A 5.8243 212.87 0.0028 0.000 102 107 0.37813 103 107 0.26122 104 109 0.21910 104 110 0.29646 104 111 -0.21985 104 112 0.24572 PT85337.600S 2022-01-14T01:23:33.000 -101.55533 -24.73507 -24.69857 -24.69555 -19.10668 -14.41992 -14.36193 -14.36089 -10.34794 -10.31624 -10.29724 -10.23569 -10.23027 -10.21613 -10.21292 -10.21192 -10.20450 -10.19375 -10.18512 -10.18216 -10.18181 -10.17756 -10.17601 -10.17484 -10.17395 -10.15323 -10.15146 -9.46999 -7.23434 -7.22496 -7.22463 -1.28098 -1.26188 -1.20510 -1.08586 -1.05673 -0.95873 -0.89415 -0.87931 -0.85569 -0.84687 -0.82516 -0.79445 -0.77716 -0.75929 -0.73214 -0.71969 -0.69528 -0.67976 -0.65455 -0.64084 -0.62997 -0.62272 -0.60760 -0.60306 -0.59171 -0.56691 -0.56492 -0.55792 -0.54676 -0.54287 -0.52930 -0.51243 -0.51031 -0.49762 -0.49184 -0.48941 -0.47350 -0.46826 -0.45883 -0.45381 -0.44782 -0.44437 -0.43910 -0.43658 -0.43172 -0.43127 -0.42599 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2.79160 2.79357 2.80504 2.81968 2.84417 2.84778 2.85745 2.86328 2.86905 2.87743 2.88278 2.89075 2.89655 2.90668 2.91762 2.93218 2.93828 2.94160 2.94972 2.96561 2.97049 2.98590 2.99125 3.00069 3.01156 3.02404 3.02684 3.03908 3.04748 3.06946 3.07319 3.10708 3.12661 3.14356 3.14730 3.16405 3.18647 3.19885 3.21421 3.25428 3.25932 3.33079 3.34346 3.35469 3.38602 3.39749 3.40956 3.42265 3.44887 3.47481 3.49448 3.53468 3.55738 3.56851 3.60255 3.62909 3.65844 3.67031 3.69729 3.70914 3.74467 3.76280 3.76762 3.77489 3.77898 3.79327 3.79816 3.80356 3.81409 3.81676 3.82512 3.83810 3.84263 3.85031 3.86510 3.86864 3.87399 3.89033 3.90039 3.97196 3.98001 4.02128 4.02628 4.03252 4.05500 4.09472 4.11455 4.11520 4.13075 4.17075 4.23092 4.25916 4.27228 4.29290 4.33858 4.39499 4.42011 4.46446 4.58945 4.77179 4.86258 4.87151 4.90369 4.96235 5.03060 5.06116 5.15998 5.27962 5.43358 5.80717 6.34246 6.37588 6.38271 6.39505 6.45199 6.47648 6.57688 6.70450 6.78982 9.79925 23.56982 23.64269 23.73470 23.85256 23.86323 23.90515 23.91256 23.92495 23.92624 23.93334 23.93706 23.98561 23.99536 24.00326 24.04539 24.07633 24.10041 24.11354 24.17735 25.87440 26.23492 26.64191 35.51734 35.57804 35.59149 50.04644 66.77214 66.79740 66.82834 215.79518 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Cl F F F 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 H H H H 0.395743 -0.151462 -0.101027 -0.146337 -0.385600 0.382933 0.094459 -0.125928 -0.317047 -0.244226 -0.457822 -1.006578 -0.353884 0.255492 0.263223 1.376210 0.163998 -0.180529 -1.031542 -0.188632 -0.033203 0.302232 -0.679323 -0.635733 -0.701501 -0.147051 -0.263421 0.222512 0.204443 0.187983 0.181610 0.201380 0.226996 0.221043 0.158192 0.204911 0.161362 0.150313 0.149709 0.154926 0.155996 0.154273 0.149017 0.177928 0.244510 0.209123 0.206530 0.193798 -0.00000 2.9652 -9.2833 6.1820 11.5408 -117.6481 -163.1624 -178.1263 -6.0573 13.4503 0.4193 35.3308 -10.1834 -25.1474 -6.0573 13.4503 0.4193 181.9024 -22.8490 21.0280 40.8197 -76.0679 16.3724 23.0402 -25.4049 1.9081 -2.5605 -8399.9753 -3362.8598 -1532.6873 -514.2398 130.0141 72.0202 -33.3009 25.3207 -28.4574 -2077.8627 -1953.4073 -813.4037 4.9984 47.2068 -32.2958 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ20 APULGAR 2022-01-14T00:00:00.000 0 Electronic spectrum isoflucypram CONF88 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1736.2816135 RMSD=5.697e-09 PG=C01 [X(C19H21Cl1F3N3O1)] 0 2.5276732333 -2.6490199282 -1.9081580256 0 -3.2252610927 0.9483738995 2.4585356678 0 -1.1933350437 -1.8580329834 -1.6482922194 0 -2.6736323277 -0.6891740551 -2.7903482839 0 -0.9458986731 1.2740744635 -1.0523810535 0 -0.18641544 0.8183116997 1.0396466584 0 -4.302719568 -0.6897830449 1.2248472681 0 -4.1491603755 -1.3915332407 0.0797293068 0 -0.3095550321 0.1456772579 2.3206188671 0 -0.4995146955 -1.3457484636 2.379913104 0 0.8127115076 -0.735959296 2.8022647042 0 1.0255154319 1.6044635697 0.7888833223 0 -1.1243237073 0.7592350924 0.063753953 0 2.0993360497 0.8942007343 -0.0268558333 0 3.334785839 1.532562777 -0.266046305 0 -2.3893940664 0.0379579107 0.344408075 0 3.6439937767 2.9027510618 0.3256285137 0 1.8655506539 -0.3835193233 -0.5395642785 0 -3.0130999381 -0.9508812352 -0.4557795514 0 4.3013547881 0.847994305 -1.0111408052 0 -3.2699528443 0.1548681469 1.3988707914 0 2.851456527 -1.0262718415 -1.2755362199 0 4.2944729592 2.739702748 1.7132901356 0 4.5177918621 3.783519317 -0.5786952245 0 4.0781124668 -0.4287597372 -1.5228448334 0 -2.5419663742 -1.5666269798 -1.7252502989 0 -5.4809447438 -0.8504820213 2.0694784383 0 -0.8089122914 0.7393214857 3.0775844762 0 -0.5157648211 -1.8728576914 1.4339113758 0 -1.1767879349 -1.7296058682 3.1330811356 0 1.052486174 -0.6821203222 3.857014762 0 1.6607800199 -0.8802833237 2.1456273831 0 1.4243302136 1.8852016591 1.7635258078 0 0.7362392521 2.5253738854 0.2794992016 0 2.6995669739 3.4349153316 0.4628537078 0 0.9232556484 -0.8835538917 -0.3635049005 0 5.2611102929 1.3117449815 -1.2022906855 0 4.4608663924 3.7170161699 2.1763375227 0 3.6671744485 2.1463992976 2.3841402481 0 5.2617249059 2.2357315244 1.6207170438 0 4.0940081653 3.86840535 -1.5832193751 0 4.5899463532 4.7885761505 -0.1536205063 0 5.5352671007 3.3934958209 -0.669177366 0 4.841671606 -0.9382426922 -2.0966533789 0 -3.0815560707 -2.4788879708 -1.9758305922 0 -6.3515502596 -0.4175441716 1.5764116286 0 -5.6423306493 -1.9117938853 2.251302966 0 -5.3021084331 -0.34133684 3.014080009 Gaussian 16 14-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H21ClF3N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378.6710095999997 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;3;4;6;7;8;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5277,-2.649,-1.9082;-3.2253,.9484,2.4585;-1.1933,-1.858,-1.6483;-2.6736,-.6892,-2.7903;-.9459,1.2741,-1.0524;-.1864,.8183,1.0396;-4.3027,-.6898,1.2248;-4.1492,-1.3915,.0797;-.3096,.1457,2.3206;-.4995,-1.3457,2.3799;.8127,-.736,2.8023;1.0255,1.6045,.7889;-1.1243,.7592,.0638;2.0993,.8942,-.0269;3.3348,1.5326,-.266;-2.3894,.038,.3444;3.644,2.9028,.3256;1.8656,-.3835,-.5396;-3.0131,-.9509,-.4558;4.3014,.848,-1.0111;-3.27,.1549,1.3989;2.8515,-1.0263,-1.2755;4.2945,2.7397,1.7133;4.5178,3.7835,-.5787;4.0781,-.4288,-1.5228;-2.542,-1.5666,-1.7252;-5.4809,-.8505,2.0695;-.8089,.7393,3.0776;-.5158,-1.8729,1.4339;-1.1768,-1.7296,3.1331;1.0525,-.6821,3.857;1.6608,-.8803,2.1456;1.4243,1.8852,1.7635;.7362,2.5254,.2795;2.6996,3.4349,.4629;.9233,-.8836,-.3635;5.2611,1.3117,-1.2023;4.4609,3.717,2.1763;3.6672,2.1464,2.3841;5.2617,2.2357,1.6207;4.094,3.8684,-1.5832;4.5899,4.7886,-.1536;5.5353,3.3935,-.6692;4.8417,-.9382,-2.0967;-3.0816,-2.4789,-1.9758;-6.3515,-.4175,1.5764;-5.6423,-1.9118,2.2513;-5.3021,-.3413,3.0141; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isoflucypram/water/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point isoflucypram CONF88 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 35 19 19 19 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 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 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 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 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 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 1412 A 1250 A 1250 1814 1412 104 104 2802.8579332149 48 48 48 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 -0.0588192282 PCM SMD-Coulomb. 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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;3;4;6;7;8;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9144,3.454,1.2546;3.2643,-2.6028,-.011;1.4839,2.4645,-.1638;2.4529,2.4299,-2.1441;.5304,-.0415,-1.9066;.1973,-1.2398,-.0055;4.5484,-.6752,.0337;4.4271,.654,-.1802;.6567,-1.7548,1.272;1.2255,-.822,2.3066;-.1302,-1.4458,2.5186;-1.1969,-1.4873,-.3861;.9808,-.5428,-.8633;-2.1537,-.3305,-.123;-3.5313,-.4867,-.3856;2.4133,-.3645,-.5235;-4.0969,-1.8146,-.8755;-1.6734,.8827,.3746;3.1555,.8423,-.5255;-4.3826,.5927,-.1241;3.3676,-1.2907,-.1595;-2.5526,1.9289,.618;-4.4938,-2.6912,.3283;-5.2781,-1.6633,-1.8444;-3.9125,1.8053,.3764;2.6915,2.23,-.7932;5.8304,-1.2826,.3729;1.0851,-2.7487,1.2119;1.249,.2307,2.0531;2.0722,-1.1766,2.8817;-.2331,-2.2488,3.238;-.9934,-.7997,2.4254;-1.5205,-2.3698,.1655;-1.2216,-1.7411,-1.4473;-3.3091,-2.3389,-1.4218;-.6202,1.0154,.5799;-5.4453,.4967,-.309;-4.8398,-3.6728,-.0093;-3.6527,-2.8418,1.0107;-5.3046,-2.2172,.8904;-5.0275,-1.0033,-2.6795;-5.546,-2.642,-2.2525;-6.1658,-1.2629,-1.3472;-4.5909,2.6261,.5706;3.4069,2.9832,-.4658;6.4888,-1.2667,-.4959;6.2789,-.7245,1.1932;5.6555,-2.3105,.6832; 0.2706696 0.1175106 0.0978737 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= 1250 RedAO= T EigKep= 1.11D-06 NBF= 1250 NBsUse= 1243 1.00D-06 EigRej= 8.05D-07 NBFU= 1243 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= 1378 1371 1372 1372 1378 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1736.28718067676 -1736.36912156433 -0.081940887565 -1736.36912971391 -0.000008149585 -1736.36959944842 -0.000469734508 -1736.36965527634 -0.000055827918 -1736.36965973178 -0.000004455448 -1736.36966065553 -0.000000923744 -1736.36966068901 -0.000000033478 -1736.36966069949 -0.000000010482 -1736.36966069968 -0.000000000190 -1736.36966069940 0.000000000282 -1736.36966070 11 1.729714323790e+03 -9.685591201544e+03 3.416694914267e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4242698589 LenY= 4240703433 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. PT61465.400S 2022-01-14T02:06:40.000 -101.55341 -24.73392 -24.69740 -24.69447 -19.10496 -14.41732 -14.36017 -14.35841 -10.34417 -10.31257 -10.29350 -10.23368 -10.22703 -10.21442 -10.21073 -10.20986 -10.20134 -10.19229 -10.18397 -10.18048 -10.18000 -10.17613 -10.17483 -10.17340 -10.17252 -10.15213 -10.15025 -9.46818 -7.23183 -7.22351 -7.22319 -1.27683 -1.25762 -1.20180 -1.08088 -1.05261 -0.95595 -0.89144 -0.87562 -0.85360 -0.84470 -0.82145 -0.79317 -0.77514 -0.75641 -0.73014 -0.71744 -0.69296 -0.67925 -0.65218 -0.63814 -0.62762 -0.62087 -0.60654 -0.60141 -0.58919 -0.56523 -0.56283 -0.55557 -0.54461 -0.54080 -0.52797 -0.51078 -0.50826 -0.49593 -0.48954 -0.48762 -0.47230 -0.46653 -0.45733 -0.45228 -0.44648 -0.44319 -0.43784 -0.43481 -0.43078 -0.42983 -0.42487 -0.41748 -0.41220 -0.40948 -0.40294 -0.39686 -0.39367 -0.38844 -0.38599 -0.37691 -0.36918 -0.36764 -0.36344 -0.34363 -0.32976 -0.32848 -0.32636 -0.32435 -0.32236 -0.31744 -0.30990 -0.29036 -0.27795 -0.26442 -0.26176 -0.25752 -0.24169 -0.02867 -0.02124 -0.02100 -0.01631 0.00121 0.00587 0.00693 0.01090 0.01926 0.02469 0.02626 0.03025 0.03367 0.03762 0.04001 0.04418 0.04506 0.05134 0.05496 0.05716 0.06135 0.06377 0.06826 0.06972 0.07029 0.07373 0.07905 0.08102 0.08407 0.08608 0.08787 0.09167 0.09320 0.09518 0.10375 0.10696 0.10852 0.11117 0.11148 0.11655 0.11831 0.11921 0.12269 0.12586 0.13033 0.13247 0.13445 0.13836 0.14320 0.14634 0.14777 0.15126 0.15334 0.15423 0.15966 0.16079 0.16214 0.16318 0.16561 0.16761 0.17090 0.17300 0.17775 0.17990 0.18035 0.18180 0.18323 0.18706 0.18915 0.19003 0.19279 0.19376 0.19951 0.20190 0.20566 0.20640 0.21010 0.21143 0.21466 0.21627 0.21795 0.22077 0.22207 0.22393 0.22846 0.23008 0.23244 0.23579 0.23843 0.23997 0.24334 0.24385 0.24493 0.24692 0.25096 0.25167 0.25308 0.25681 0.26046 0.26288 0.26579 0.26609 0.26700 0.27272 0.27488 0.27784 0.27942 0.28382 0.28780 0.28929 0.29003 0.29310 0.29484 0.29720 0.29960 0.30286 0.30765 0.30973 0.31447 0.31619 0.31939 0.32124 0.32453 0.32700 0.33228 0.33378 0.33512 0.33869 0.33980 0.34211 0.34896 0.35144 0.35249 0.35873 0.36028 0.36517 0.36589 0.37160 0.37382 0.37688 0.37729 0.37909 0.38442 0.38955 0.39017 0.39109 0.39644 0.39764 0.40124 0.40335 0.40487 0.40821 0.41033 0.41521 0.41713 0.42010 0.42637 0.42814 0.43428 0.43615 0.43770 0.43914 0.44499 0.44794 0.44987 0.45224 0.45451 0.45515 0.45883 0.46587 0.46765 0.46975 0.47226 0.47817 0.48237 0.48548 0.49219 0.49622 0.49848 0.50161 0.50648 0.50730 0.51300 0.51794 0.52064 0.52317 0.52499 0.52922 0.53013 0.53483 0.54107 0.54610 0.54673 0.55098 0.55312 0.55607 0.55833 0.56236 0.56507 0.56893 0.57483 0.57663 0.57827 0.58295 0.58989 0.59032 0.59458 0.59712 0.59857 0.60033 0.60640 0.60934 0.60986 0.61400 0.61645 0.62046 0.62257 0.62744 0.63001 0.63560 0.63933 0.64044 0.64401 0.64582 0.65027 0.65199 0.65473 0.65933 0.66166 0.66608 0.67014 0.67476 0.68087 0.68518 0.68793 0.68981 0.69196 0.69675 0.69939 0.70078 0.70363 0.70960 0.71116 0.71573 0.72012 0.72465 0.72483 0.72987 0.73237 0.73544 0.73779 0.74380 0.74721 0.75776 0.75941 0.76482 0.76582 0.76968 0.77204 0.77463 0.78077 0.78303 0.78778 0.79143 0.79392 0.79715 0.80490 0.80948 0.81225 0.81479 0.82503 0.83008 0.83347 0.83490 0.84310 0.84786 0.85009 0.85148 0.85696 0.86160 0.87286 0.87809 0.88092 0.88664 0.89497 0.89553 0.90096 0.90537 0.91297 0.91500 0.91660 0.91965 0.92891 0.93101 0.94215 0.94514 0.94565 0.95063 0.95736 0.96293 0.97257 0.97741 0.97923 0.99058 0.99295 0.99478 1.00085 1.00792 1.01138 1.01648 1.02247 1.02709 1.03356 1.03830 1.04343 1.04551 1.04921 1.05066 1.05525 1.05767 1.06355 1.06533 1.06716 1.07371 1.08533 1.08657 1.09191 1.09872 1.10214 1.10702 1.11386 1.11760 1.12073 1.12191 1.12756 1.13451 1.13855 1.14316 1.14855 1.15488 1.15808 1.16217 1.16331 1.16674 1.16891 1.17560 1.17918 1.18157 1.18288 1.18785 1.19417 1.19451 1.20051 1.20362 1.21018 1.21346 1.21497 1.22374 1.22686 1.22994 1.23381 1.23840 1.24121 1.24379 1.25158 1.25448 1.25863 1.26409 1.26433 1.26736 1.27477 1.27983 1.28676 1.28749 1.28913 1.29435 1.29683 1.29901 1.30232 1.31018 1.31529 1.32028 1.32250 1.32505 1.33567 1.33851 1.34436 1.34669 1.35121 1.35306 1.35668 1.35988 1.36284 1.36655 1.37122 1.37222 1.37833 1.38368 1.38513 1.38831 1.39289 1.40032 1.40142 1.40496 1.40889 1.41194 1.41536 1.41695 1.42076 1.42636 1.42918 1.43401 1.43806 1.43934 1.44163 1.44970 1.44994 1.45809 1.46133 1.46195 1.46805 1.47129 1.47169 1.47757 1.48193 1.48794 1.49101 1.49636 1.50506 1.50713 1.51251 1.51381 1.51864 1.52278 1.52437 1.52986 1.53497 1.53941 1.54330 1.54911 1.55594 1.55993 1.56395 1.57321 1.57617 1.57844 1.58293 1.59073 1.59492 1.60116 1.60640 1.61246 1.61902 1.62465 1.62866 1.63802 1.64468 1.64974 1.65406 1.65921 1.66506 1.66750 1.67402 1.68557 1.68724 1.69285 1.70193 1.71219 1.72045 1.72406 1.72885 1.73658 1.74195 1.75552 1.75935 1.76216 1.76722 1.77614 1.78229 1.78974 1.79330 1.79724 1.81937 1.82501 1.82537 1.83398 1.84123 1.84555 1.85453 1.85678 1.86539 1.87209 1.88586 1.88836 1.89719 1.90241 1.90959 1.91596 1.91905 1.92594 1.93436 1.94356 1.95240 1.95868 1.96519 1.97292 1.97829 1.98184 1.98884 1.99187 2.00612 2.01470 2.01730 2.02093 2.03343 2.03864 2.04272 2.05327 2.05485 2.06198 2.06636 2.07570 2.07850 2.08460 2.09035 2.09563 2.11511 2.12009 2.12301 2.12800 2.13532 2.14255 2.14797 2.15050 2.15912 2.16638 2.18081 2.18321 2.19214 2.19841 2.20317 2.20925 2.21676 2.22259 2.23364 2.24428 2.24643 2.25153 2.25632 2.26963 2.27806 2.27994 2.28257 2.28803 2.29865 2.30271 2.30685 2.31434 2.32383 2.34114 2.35043 2.35563 2.36245 2.36972 2.37198 2.37354 2.38828 2.39019 2.40957 2.41302 2.42387 2.44067 2.44889 2.45612 2.46158 2.47872 2.49397 2.49783 2.51393 2.52195 2.52956 2.53992 2.55315 2.56824 2.57261 2.58312 2.59815 2.61942 2.64052 2.64440 2.65229 2.67065 2.68786 2.69133 2.70242 2.71599 2.73643 2.74204 2.74625 2.75095 2.76757 2.77102 2.77511 2.78215 2.79231 2.79741 2.80098 2.80895 2.82027 2.83051 2.84088 2.84291 2.84547 2.85738 2.86090 2.87184 2.87570 2.88101 2.89036 2.90272 2.90432 2.91014 2.91279 2.92446 2.93132 2.93564 2.93757 2.93877 2.94965 2.95774 2.96712 2.96923 2.98111 2.98781 2.98960 2.99617 3.00262 3.00650 3.01447 3.01803 3.02488 3.03035 3.04426 3.05089 3.05223 3.05691 3.06549 3.06937 3.08543 3.08877 3.09728 3.10059 3.10472 3.10787 3.11392 3.12627 3.13426 3.13967 3.14818 3.15748 3.16231 3.16619 3.17450 3.17978 3.18546 3.19239 3.19790 3.20300 3.21298 3.21757 3.22388 3.23190 3.23678 3.24266 3.25097 3.25834 3.25947 3.26224 3.26939 3.27526 3.28789 3.29512 3.29848 3.30614 3.31182 3.31602 3.31883 3.32150 3.33301 3.33901 3.34840 3.35938 3.36630 3.36962 3.37266 3.38701 3.39743 3.40622 3.41174 3.41893 3.42093 3.43148 3.43836 3.45123 3.46045 3.46499 3.46871 3.47705 3.48150 3.48519 3.49355 3.49598 3.50861 3.51504 3.51722 3.52470 3.53371 3.53772 3.54865 3.56100 3.56761 3.56827 3.57564 3.58773 3.59582 3.60685 3.60959 3.61881 3.62241 3.63156 3.64692 3.65105 3.65307 3.66535 3.67417 3.69208 3.70671 3.71403 3.72424 3.73746 3.74188 3.75013 3.76121 3.76545 3.76819 3.78106 3.78917 3.80303 3.81317 3.82310 3.83115 3.83584 3.84286 3.85898 3.87052 3.87644 3.88763 3.88928 3.89988 3.90944 3.91655 3.93718 3.93974 3.95291 3.95563 3.96487 3.97870 3.98370 3.99273 4.00993 4.01261 4.02920 4.04039 4.04980 4.05474 4.06743 4.08001 4.08509 4.10220 4.11730 4.12499 4.13415 4.14488 4.15286 4.16551 4.18033 4.19306 4.19378 4.21089 4.22597 4.23010 4.24038 4.25906 4.26105 4.26863 4.28061 4.29410 4.29566 4.30257 4.31203 4.31713 4.32951 4.33188 4.34447 4.34878 4.35687 4.36418 4.37319 4.37967 4.38228 4.39247 4.39479 4.39995 4.40732 4.40940 4.41216 4.42033 4.42448 4.42930 4.43737 4.44228 4.45296 4.47599 4.48475 4.49610 4.50660 4.51093 4.51379 4.51969 4.52982 4.53205 4.53910 4.54789 4.54947 4.55320 4.56336 4.56692 4.57813 4.58651 4.59515 4.60537 4.62275 4.64476 4.64617 4.65224 4.66606 4.67058 4.67445 4.68617 4.69289 4.70429 4.70655 4.70838 4.71331 4.72828 4.73254 4.74845 4.75417 4.76227 4.76621 4.77321 4.77666 4.78826 4.79828 4.81277 4.81385 4.82389 4.83500 4.84888 4.85630 4.86499 4.87192 4.89104 4.90321 4.91093 4.92931 4.93759 4.94680 4.96367 4.97907 4.99951 5.00516 5.01639 5.02170 5.03310 5.05927 5.08427 5.12981 5.14525 5.15273 5.17361 5.18220 5.19496 5.20382 5.21298 5.22616 5.23542 5.24253 5.25816 5.27066 5.29268 5.32932 5.34771 5.37929 5.41801 5.44124 5.44836 5.45749 5.46543 5.48942 5.49493 5.51268 5.54397 5.59534 5.63251 5.67664 5.69418 5.71495 5.74357 5.74629 5.77648 5.78233 5.78810 5.80096 5.80420 5.80854 5.81883 5.82857 5.84411 5.84937 5.85464 5.85606 5.88154 5.90497 5.95510 5.95974 5.98873 6.02524 6.06464 6.08677 6.15499 6.26060 6.28295 6.33914 6.48509 6.52970 6.53140 6.54676 6.57162 6.58775 6.61335 6.61492 6.62346 6.63258 6.64402 6.64903 6.66485 6.68250 6.73050 6.74735 6.76611 6.77365 6.77692 6.77844 6.80958 6.85380 6.88569 6.89863 6.92616 6.96135 7.03355 7.03664 7.10276 7.12624 7.17336 7.18318 7.19662 7.20388 7.21385 7.24571 7.26310 7.27304 7.28059 7.28432 7.30552 7.30842 7.31758 7.32199 7.33343 7.33426 7.34611 7.35280 7.36652 7.38220 7.41289 7.42575 7.43322 7.44004 7.44866 7.46172 7.47460 7.47988 7.49264 7.49657 7.50359 7.54563 7.55765 7.56038 7.57565 7.59846 7.59959 7.61696 7.62758 7.64753 7.65346 7.66441 7.68148 7.69840 7.70837 7.71996 7.73208 7.76020 7.76709 7.78225 7.79096 7.80704 7.81913 7.83697 7.84440 7.86794 7.88997 7.90607 7.92230 7.93135 7.93897 7.95610 7.96510 7.97369 7.98642 8.00033 8.00146 8.01542 8.03544 8.05522 8.06285 8.09178 8.13267 8.16261 8.18809 8.19932 8.23988 8.28223 8.29727 8.31565 8.32792 8.34310 8.35611 8.42263 8.43811 8.46425 8.47217 8.48441 8.50455 8.51418 8.55322 8.61938 8.63704 8.88140 8.92621 8.94347 8.99690 9.01651 9.39416 10.04592 10.17305 10.48338 10.50451 10.59138 10.67046 10.68980 10.77069 10.79589 10.93744 10.98860 11.05027 11.27411 11.44556 11.46251 12.20011 14.47316 14.49701 14.67823 14.83722 15.13894 19.31974 19.33679 19.33996 19.36303 19.37038 19.38004 19.39776 19.40705 19.43256 19.46039 19.47659 19.49153 19.67995 19.76690 19.79522 24.04701 24.33011 24.37320 24.39581 24.40696 24.42022 24.49934 24.54016 24.69119 24.69740 24.70618 24.95601 24.97862 25.17327 25.27440 25.35119 25.40895 25.49864 25.78398 26.09190 27.09449 28.23260 36.15945 36.21238 36.22651 50.47193 67.01384 67.03738 67.04693 216.06144 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Cl F F F 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 H H H H -0.386054 -0.512913 -0.426163 -0.464001 -0.848994 -0.196855 -0.570408 -0.695027 0.100762 -0.322231 -0.458153 -0.174343 0.661286 0.246197 0.379897 0.440136 -0.174061 -0.327425 -0.033595 -0.237966 0.543721 0.508293 -0.563982 -0.473965 -0.535592 0.924304 -0.062874 0.171184 0.197338 0.168061 0.165906 0.227107 0.191123 0.182534 0.148330 0.219898 0.150196 0.155756 0.171762 0.162347 0.158754 0.152359 0.174473 0.166671 0.192079 0.163329 0.166710 0.174085 -0.00000 2.8476 -9.2739 6.0624 11.4397 -118.3568 -162.7025 -177.3339 -6.2736 13.2303 0.2901 34.4409 -9.9047 -24.5362 -6.2736 13.2303 0.2901 180.1766 -23.6205 19.7279 41.2540 -76.0446 16.1329 23.5623 -24.2998 0.9803 -2.4544 -8425.3782 -3356.2704 -1527.2588 -511.5110 125.3565 65.3745 -34.3084 21.7697 -29.4982 -2077.4196 -1948.6978 -811.2734 4.1567 45.8936 -31.8540 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ20 APULGAR 2022-01-14T00:00:00.000 0 Single Point isoflucypram CONF88 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1736.3696607 RMSD=6.744e-09 Dipole=-0.6769333,0.4624706,4.4254337 Quadrupole=17.4849689,-8.4705193,-9.0144495,13.1443656,-15.3937457,0.8846331 PG=C01 [X(C19H21Cl1F3N3O1)] 0 2.5276732333 -2.6490199282 -1.9081580256 0 -3.2252610927 0.9483738995 2.4585356678 0 -1.1933350437 -1.8580329834 -1.6482922194 0 -2.6736323277 -0.6891740551 -2.7903482839 0 -0.9458986731 1.2740744635 -1.0523810535 0 -0.18641544 0.8183116997 1.0396466584 0 -4.302719568 -0.6897830449 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-0.6821203222 3.857014762 0 1.6607800199 -0.8802833237 2.1456273831 0 1.4243302136 1.8852016591 1.7635258078 0 0.7362392521 2.5253738854 0.2794992016 0 2.6995669739 3.4349153316 0.4628537078 0 0.9232556484 -0.8835538917 -0.3635049005 0 5.2611102929 1.3117449815 -1.2022906855 0 4.4608663924 3.7170161699 2.1763375227 0 3.6671744485 2.1463992976 2.3841402481 0 5.2617249059 2.2357315244 1.6207170438 0 4.0940081653 3.86840535 -1.5832193751 0 4.5899463532 4.7885761505 -0.1536205063 0 5.5352671007 3.3934958209 -0.669177366 0 4.841671606 -0.9382426922 -2.0966533789 0 -3.0815560707 -2.4788879708 -1.9758305922 0 -6.3515502596 -0.4175441716 1.5764116286 0 -5.6423306493 -1.9117938853 2.251302966 0 -5.3021084331 -0.34133684 3.014080009