Gaussian 16 GINC-CIBELES2-325 APULGAR Optimization fluoxastrobin_Z CONF5 water EM64L-G16RevC.01 4-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 118 118 808 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C21H16ClFN4O5)] C1[X(C21H16ClFN4O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 442.69990319999965 0 1 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;8;9;10;11;3;4;5;6;7;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5054,.8558,1.4933;.3044,1.0351,-2.1862;-.5722,2.113,1.0642;-1.9017,-.4865,-1.8238;-2.2588,3.5367,-.5722;2.6868,.1116,-1.339;-1.5775,-1.5382,2.1122;-2.5232,2.2371,-.2306;-1.2759,-.2603,1.8202;-.6283,-2.1404,-.8386;1.6936,-1.8259,-.5611;-3.1322,-.446,.2369;-3.0273,-.8287,-1.0965;-2.0149,.2504,.9144;-1.7019,1.639,.5439;-4.2981,-.7591,.9257;-.1497,3.3715,.5397;-4.0513,-1.4923,-1.7436;-1.3666,4.2206,.2981;-5.3379,-1.4195,.2887;-5.2147,-1.7816,-1.0448;-.7152,-.9559,-1.4127;.3972,-.1651,-1.6198;1.6051,-.6547,-1.1559;3.8256,-.1697,-.6157;3.8867,.1569,.7326;4.9219,-.7143,-1.2556;.5698,-2.5113,-.4288;5.0491,-.0691,1.4504;6.0902,-.9334,-.5402;6.1501,-.6181,.8093;-.6163,-2.0749,3.0107;-4.3963,-.4681,1.9635;.5092,3.8232,1.2783;.4135,3.2094,-.3816;-3.9406,-1.7759,-2.7819;-1.1029,5.1532,-.1982;-1.8678,4.4547,1.2429;-6.2435,-1.6481,.8338;-6.0221,-2.299,-1.5453;4.8585,-.9583,-2.3079;5.0938,.1826,2.501;6.9507,-1.3565,-1.0395;.6441,-3.4766,.0539;7.0581,-.7916,1.3703;-.6395,-1.5625,3.9738;-.8898,-3.1177,3.1543;.3916,-2.0215,2.595; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3611550/Gau-21778.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3611550/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/fluoxastrobin_Z/water/ #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 fluoxastrobin_Z CONF5 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 16 16 16 16 16 14 14 14 14 12 12 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 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 3 1 0 0 0 0 0 2 2 2 2 0 0 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 -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 R51 1 2 3 3 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 12 13 14 16 16 17 17 17 18 18 19 19 20 20 21 22 23 25 25 26 27 27 28 29 29 30 30 31 32 32 32 26 23 15 17 13 22 8 19 24 25 9 32 15 14 22 28 24 28 13 14 16 18 15 20 33 19 34 35 21 36 37 38 21 39 40 23 24 26 27 29 30 41 44 31 42 31 43 45 46 47 48 1.7248 1.3304 1.331 1.4274 1.3832 1.3405 1.3695 1.4217 1.3382 1.378 1.3451 1.421 1.2776 1.2758 1.3192 1.3195 1.3166 1.3229 1.3912 1.4806 1.3899 1.3812 1.4709 1.3867 1.0823 1.5033 1.088 1.0919 1.3876 1.0821 1.0889 1.0948 1.3873 1.0814 1.0816 1.3805 1.3834 1.3887 1.3813 1.3847 1.3873 1.0821 1.0818 1.3873 1.0813 1.3871 1.0811 1.0813 1.0912 1.0876 1.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 13 8 24 9 5 7 22 24 13 13 14 4 4 12 9 9 12 3 3 8 12 12 20 3 3 3 19 19 34 13 13 21 5 5 5 17 17 37 16 16 21 18 18 20 4 4 10 2 2 22 6 6 11 6 6 26 1 1 25 25 25 30 10 10 11 26 26 31 27 27 31 29 29 30 7 7 7 46 46 47 3 4 5 6 7 8 9 10 11 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 32 32 32 17 22 19 25 32 15 14 28 28 14 16 16 12 18 18 12 15 15 8 14 14 20 33 33 19 34 35 34 35 35 21 36 36 17 37 38 37 38 38 21 39 39 20 40 40 10 23 23 22 24 24 11 23 23 26 27 27 25 29 29 30 41 41 11 44 44 31 42 42 31 43 43 30 45 45 46 47 48 47 48 48 114.9361 118.1868 115.1487 118.6396 110.142 118.1183 113.8588 116.5806 116.6804 120.736 118.438 120.8106 119.8212 118.4136 121.6909 125.015 115.6852 119.2998 128.0181 114.7364 117.244 120.5734 119.3858 120.033 108.5056 107.2061 109.3792 111.3954 111.4545 108.7926 119.0688 119.9762 120.9547 109.5528 106.5539 110.1102 111.1592 110.6543 108.7254 119.9531 119.8035 120.2432 120.2676 119.5091 120.2214 120.4109 117.8179 121.7696 121.627 121.5285 116.7825 121.123 117.2119 121.6649 119.8677 119.5526 120.5009 119.2248 120.6512 120.1224 119.4568 119.5275 121.0148 126.4833 116.8597 116.6533 119.4253 120.0194 120.5553 120.1452 119.5993 120.2545 120.3456 119.3489 120.3042 111.496 105.9948 111.4273 109.171 109.4324 109.2273 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 15 15 15 22 22 13 13 19 8 8 8 25 25 24 24 32 9 9 9 5 5 7 7 28 28 22 22 28 28 24 24 14 14 16 16 13 13 16 16 13 13 14 14 4 4 12 12 9 9 12 12 12 12 33 33 3 3 3 34 34 34 35 35 35 13 13 36 36 16 16 39 39 4 4 10 10 2 2 22 22 6 6 27 27 6 6 26 26 1 1 25 25 25 25 41 41 26 26 42 42 27 27 43 43 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 15 15 17 17 17 13 13 22 22 8 19 19 19 24 24 25 25 9 32 32 32 15 15 14 14 22 22 28 28 24 24 28 28 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 15 15 15 15 20 20 20 20 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 8 14 19 34 35 12 18 10 23 15 17 37 38 11 23 26 27 14 46 47 48 3 14 12 15 4 23 11 44 6 23 10 44 4 18 4 18 9 15 9 15 20 33 20 33 21 36 21 36 3 8 3 8 21 39 21 39 5 37 38 5 37 38 5 37 38 20 40 20 40 18 40 18 40 2 24 2 24 6 11 6 11 1 29 1 29 30 41 30 41 31 42 31 42 31 43 31 43 30 45 30 45 29 45 29 45 -9.3493 170.1755 37.4667 157.8887 -84.3095 61.4215 -121.6589 33.145 -147.2984 -20.1057 48.7919 169.1351 -73.1229 -16.0723 164.0753 -74.6662 108.544 173.2883 64.5071 -176.8048 -58.0861 -1.3732 179.1123 1.2624 -178.7986 -178.1146 2.3467 -1.48 179.2502 -179.8614 -0.0156 0.3187 179.5898 -3.9151 179.2691 177.4983 0.6826 -109.3679 70.6952 69.185 -110.752 -0.9722 -179.9656 -179.5577 1.4489 -176.7402 3.0594 0.1189 179.9185 9.1733 -171.2478 -170.884 8.695 0.4678 -179.3854 179.4546 -0.3985 -56.6589 -174.1542 64.9292 -174.4447 68.06 -52.8565 63.8384 -53.6569 -174.5734 -0.6434 179.8581 179.559 0.0605 0.3555 179.8504 -179.792 -0.2971 1.1782 178.3557 -179.2715 -2.094 -2.0999 178.0486 -179.2804 0.8681 2.3879 -177.1448 179.1468 -0.3858 176.7306 -2.9262 -0.0385 -179.6953 -179.2509 0.6917 0.275 -179.7824 0.5701 -179.8011 -179.7784 -0.1495 0.2566 179.8318 -179.6857 -0.1105 -0.6828 179.7461 179.6908 0.1196 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 840 A 808 A 1297 840 3618.0973226120 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= 808 RedAO= T EigKep= 1.03D-06 NBF= 808 NBsUse= 804 1.00D-06 EigRej= 8.67D-07 NBFU= 804 Berny optimization. local minimum Step number 23 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00400 0.00619 0.01189 0.01232 0.01271 0.01693 0.01809 0.01874 0.02061 0.02076 0.02221 0.02239 0.02247 0.02254 0.02256 0.02258 0.02258 0.02260 0.02262 0.02271 0.02275 0.02281 0.02293 0.02299 0.02304 0.02328 0.02359 0.02479 0.02527 0.02697 0.02765 0.02867 0.02945 0.03136 0.03547 0.04305 0.05214 0.05305 0.05800 0.06592 0.06653 0.08688 0.10230 0.10295 0.10817 0.11388 0.11515 0.12473 0.12940 0.15552 0.15968 0.15995 0.15999 0.15999 0.16000 0.16000 0.16005 0.16005 0.16024 0.16151 0.16297 0.20375 0.20776 0.21932 0.22003 0.22181 0.22612 0.23396 0.23723 0.24522 0.24535 0.24602 0.24796 0.24910 0.24944 0.24969 0.25008 0.25030 0.25070 0.25288 0.25521 0.26351 0.26744 0.29932 0.31086 0.31494 0.33277 0.34266 0.34633 0.34680 0.34734 0.34938 0.35017 0.35096 0.35479 0.35722 0.35743 0.35757 0.35795 0.35808 0.35818 0.35828 0.35840 0.35861 0.36164 0.38225 0.39177 0.41647 0.42057 0.42391 0.43462 0.43645 0.44315 0.45412 0.47003 0.47372 0.47523 0.47708 0.47853 0.47865 0.48091 0.48189 0.48443 0.48814 0.51161 0.52827 0.55198 0.56458 0.57334 0.57963 0.58447 0.59160 0.59814 0.61895 0.63711 0.70990 0.76474 0.81818 -1.23745020e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 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 3.31666 2.54049 2.54207 2.74061 2.65356 2.56321 2.65377 2.72915 2.55913 2.64430 2.60442 2.72080 2.43672 2.42948 2.51324 2.51419 2.50866 2.52270 2.64252 2.81453 2.64047 2.61882 2.79676 2.63216 2.04719 2.84487 2.05621 2.06286 2.63411 2.04635 2.05818 2.06735 2.63530 2.04731 2.04752 2.62063 2.62624 2.63618 2.62127 2.62892 2.63273 2.04664 2.04656 2.63404 2.04582 2.63500 2.04678 2.04714 2.06434 2.05868 2.06436 2.00638 2.06716 2.00793 2.07305 1.91663 2.04951 1.97763 2.03115 2.03092 2.11419 2.06279 2.10611 2.09959 2.05377 2.12766 2.17857 2.01901 2.08544 2.23423 2.00806 2.04076 2.10540 2.07634 2.10135 1.88676 1.85497 1.88983 1.95614 1.94713 1.92507 2.07859 2.08105 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0.00001 0.00001 -0.00000 -0.00001 0.00003 0.00002 0.00003 0.00003 0.00002 0.00003 0.00003 0.00002 0.00003 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00008 0.00009 -0.00003 -0.00002 -0.00003 0.00003 -0.00004 0.00002 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 3.31666 2.54050 2.54208 2.74062 2.65357 2.56322 2.65377 2.72914 2.55913 2.64430 2.60440 2.72080 2.43672 2.42947 2.51324 2.51419 2.50866 2.52269 2.64251 2.81452 2.64046 2.61882 2.79675 2.63216 2.04719 2.84486 2.05621 2.06286 2.63411 2.04635 2.05818 2.06735 2.63529 2.04731 2.04752 2.62063 2.62623 2.63617 2.62127 2.62892 2.63273 2.04664 2.04656 2.63404 2.04582 2.63500 2.04678 2.04714 2.06434 2.05868 2.06436 2.00639 2.06714 2.00793 2.07305 1.91662 2.04952 1.97762 2.03116 2.03093 2.11415 2.06280 2.10614 2.09956 2.05380 2.12766 2.17856 2.01903 2.08543 2.23423 2.00806 2.04076 2.10539 2.07635 2.10135 1.88677 1.85498 1.88982 1.95613 1.94713 1.92507 2.07859 2.08105 2.12355 1.90227 1.84495 1.90190 1.95329 1.93439 1.92422 2.09504 2.09007 2.09807 2.09670 2.08668 2.09979 2.10680 2.05339 2.12296 2.12025 2.11557 2.04571 2.11990 2.04040 2.12288 2.09834 2.07747 2.10503 2.08968 2.09890 2.09461 2.08558 2.07300 2.12461 2.21149 2.03707 2.03459 2.08463 2.08849 2.11005 2.09502 2.08819 2.09998 2.10146 2.08224 2.09948 1.92836 1.83388 1.92611 1.92340 1.92813 1.92199 -0.18083 2.94254 0.68928 2.79231 -1.42274 1.05962 -2.15127 0.56408 -2.58645 -0.35114 0.86956 2.97187 -1.24344 -0.24161 2.89689 -1.39080 1.82391 2.98615 1.07235 -3.13661 -1.06522 -0.02069 3.13943 0.00563 -3.11628 -3.09669 0.05420 -0.02687 3.12296 -3.13985 0.00499 -0.00264 3.13073 -0.06711 -3.13641 3.08877 0.01947 -1.91231 1.20891 1.21465 -1.94733 -0.02038 3.13540 3.13543 0.00803 -3.07704 0.06634 -0.00592 3.13746 0.17925 -2.97846 -2.94378 0.18170 0.00811 -3.13116 3.13531 -0.00396 -1.01959 -3.05390 1.07343 -3.05818 1.19070 -0.96516 1.05642 -0.97789 -3.13375 -0.00699 3.14016 3.13277 -0.00327 0.00590 -3.14129 -3.13803 -0.00204 0.01774 3.09820 -3.13287 -0.05241 -0.03666 3.10182 -3.11730 0.02119 0.06515 -3.07859 3.13246 -0.01128 3.07525 -0.06887 0.00706 -3.13706 -3.13608 0.00040 0.00768 -3.13903 0.00063 3.14088 -3.13836 0.00189 -0.00004 3.13883 -3.13646 0.00241 -0.00414 3.14021 3.13881 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.001461 0.000401 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.938619e-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 R51 1 2 3 3 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 12 13 14 16 16 17 17 17 18 18 19 19 20 20 21 22 23 25 25 26 27 27 28 29 29 30 30 31 32 32 32 26 23 15 17 13 22 8 19 24 25 9 32 15 14 22 28 24 28 13 14 16 18 15 20 33 19 34 35 21 36 37 38 21 39 40 23 24 26 27 29 30 41 44 31 42 31 43 45 46 47 48 1.7551 1.3444 1.3452 1.4503 1.4042 1.3564 1.4043 1.4442 1.3542 1.3993 1.3782 1.4398 1.2895 1.2856 1.3299 1.3304 1.3275 1.335 1.3984 1.4894 1.3973 1.3858 1.48 1.3929 1.0833 1.5054 1.0881 1.0916 1.3939 1.0829 1.0891 1.094 1.3945 1.0834 1.0835 1.3868 1.3897 1.395 1.3871 1.3912 1.3932 1.083 1.083 1.3939 1.0826 1.3944 1.0831 1.0833 1.0924 1.0894 1.0924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 13 8 24 9 5 7 22 24 13 13 14 4 4 12 9 9 12 3 3 8 12 12 20 3 3 3 19 19 34 13 13 21 5 5 5 17 17 37 16 16 21 18 18 20 4 4 10 2 2 22 6 6 11 6 6 26 1 1 25 25 25 30 10 10 11 26 26 31 27 27 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120.6094 119.7295 120.2587 120.0117 119.4947 118.7741 121.7311 126.7096 116.7154 116.5735 119.441 119.6614 120.897 120.0358 119.6442 120.32 120.4047 119.304 120.2911 110.4868 105.0734 110.3585 110.2027 110.4742 110.1217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 15 15 15 22 22 13 13 19 8 8 8 25 25 24 24 32 9 9 9 5 5 7 7 28 28 22 22 28 28 24 24 14 14 16 16 13 13 16 16 13 13 14 14 4 4 12 12 9 9 12 12 12 12 33 33 3 3 3 34 34 34 35 35 35 13 13 36 36 16 16 39 39 4 4 10 10 2 2 22 22 6 6 27 27 6 6 26 26 1 1 25 25 25 25 41 41 26 26 42 42 27 27 43 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 15 15 17 17 17 13 13 22 22 8 19 19 19 24 24 25 25 9 32 32 32 15 15 14 14 22 22 28 28 24 24 28 28 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 15 15 15 15 20 20 20 20 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 8 14 19 34 35 12 18 10 23 15 17 37 38 11 23 26 27 14 46 47 48 3 14 12 15 4 23 11 44 6 23 10 44 4 18 4 18 9 15 9 15 20 33 20 33 21 36 21 36 3 8 3 8 21 39 21 39 5 37 38 5 37 38 5 37 38 20 40 20 40 18 40 18 40 2 24 2 24 6 11 6 11 1 29 1 29 30 41 30 41 31 42 31 42 31 43 31 43 30 45 30 45 29 45 29 -10.3611 168.5923 39.4947 159.9896 -81.515 60.7077 -123.2646 32.3163 -148.1894 -20.1191 49.8235 170.2768 -71.2428 -13.8509 165.9678 -79.6825 104.5074 171.0955 61.4564 -179.7001 -61.018 -1.1856 179.8779 0.3254 -178.5523 -177.4214 3.1048 -1.5392 178.9319 -179.9027 0.2872 -0.152 179.3775 -3.8479 -179.7035 176.9717 1.1161 -109.5735 69.2645 69.5866 -111.5754 -1.1677 179.6446 179.648 0.4602 -176.3002 3.8025 -0.3405 179.7622 10.2571 -170.6678 -168.6845 10.3907 0.4639 -179.4026 179.6401 -0.2265 -58.4202 -174.9767 61.5013 -175.2224 68.221 -55.301 60.5266 -56.0299 -179.5519 -0.4 179.9178 179.4947 -0.1875 0.3383 -179.9819 -179.7958 -0.116 1.0121 177.509 -179.4987 -3.0017 -2.0988 177.7195 -178.6058 1.2125 3.7332 -176.3894 179.4766 -0.6461 176.1981 -3.9467 0.4045 -179.7404 -179.6837 0.0233 0.4396 -179.8534 0.0361 179.959 -179.8146 0.1083 -0.0021 179.8416 -179.7054 0.1383 -0.2372 179.9207 179.8405 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0599198767 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 0 442.69990319999965 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;8;9;10;11;3;4;5;6;7;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5054,.8558,1.4933;.3044,1.0351,-2.1862;-.5722,2.113,1.0642;-1.9017,-.4865,-1.8238;-2.2588,3.5367,-.5722;2.6868,.1116,-1.339;-1.5775,-1.5382,2.1122;-2.5232,2.2371,-.2306;-1.2759,-.2603,1.8202;-.6283,-2.1404,-.8386;1.6936,-1.8259,-.5611;-3.1322,-.4459,.2369;-3.0273,-.8287,-1.0965;-2.0149,.2504,.9144;-1.7018,1.639,.5439;-4.2981,-.7591,.9257;-.1497,3.3715,.5397;-4.0513,-1.4923,-1.7436;-1.3666,4.2206,.2981;-5.3379,-1.4195,.2887;-5.2147,-1.7816,-1.0448;-.7152,-.9559,-1.4127;.3972,-.1652,-1.6198;1.6051,-.6547,-1.1559;3.8256,-.1697,-.6157;3.8867,.1569,.7326;4.9219,-.7143,-1.2556;.5698,-2.5113,-.4288;5.0491,-.0691,1.4504;6.0902,-.9333,-.5402;6.1501,-.6181,.8093;-.6163,-2.0749,3.0107;-4.3963,-.4681,1.9635;.5092,3.8232,1.2783;.4135,3.2094,-.3816;-3.9406,-1.7759,-2.7819;-1.1029,5.1532,-.1982;-1.8678,4.4547,1.2429;-6.2435,-1.6481,.8338;-6.022,-2.299,-1.5453;4.8585,-.9583,-2.3079;5.0937,.1826,2.501;6.9507,-1.3565,-1.0395;.6441,-3.4766,.0539;7.0581,-.7916,1.3703;-.6395,-1.5625,3.9738;-.8898,-3.1177,3.1543;.3916,-2.0215,2.595; 0.000000 4.291273 0.000000 3.352068 3.534833 0.000000 5.676962 2.704340 4.106812 0.000000 5.843878 3.928444 2.747566 4.228497 0.000000 2.934077 2.691918 4.516883 4.652670 6.064501 0.000000 4.773336 5.351547 3.929465 4.086951 5.781401 5.728620 0.000000 5.492429 3.641982 2.344871 3.215950 1.369526 5.735012 4.542666 0.000000 3.956074 4.497356 2.588336 3.704310 4.594226 5.081513 1.345111 3.463918 0.000000 4.922906 3.573440 4.659976 2.308162 5.912586 4.038777 3.157629 4.808576 3.320144 0.000000 3.474358 3.571563 4.826012 4.039129 6.661728 2.312075 4.234253 5.864985 4.115709 2.359426 0.000000 5.920777 4.458107 3.713008 2.400477 4.156786 6.054345 2.669575 2.790701 2.446902 3.208946 5.082212 0.000000 6.336837 3.970062 4.398859 1.383152 4.463429 5.796048 3.591737 3.225330 3.449311 2.746326 4.854655 1.391179 0.000000 4.597304 3.950750 2.360813 2.837901 3.615130 5.215704 2.196613 2.348683 1.275761 3.272857 4.498996 1.480584 2.496583 0.000000 4.383580 3.441388 1.330981 3.188119 2.270925 5.013875 3.545362 1.277597 2.327606 4.165073 4.975500 2.546995 3.246141 1.470894 0.000000 7.015583 5.838311 4.706491 3.657449 4.985610 7.394357 3.068639 3.669388 3.191116 4.299826 6.264904 1.389937 2.389340 2.496437 3.554899 0.000000 3.779920 3.618749 1.427370 4.851828 2.389940 4.711951 5.349489 2.741160 4.012252 5.701750 5.623402 4.853872 5.347868 3.655276 2.326120 5.866906 0.000000 7.679964 5.055292 5.743395 2.374643 5.465926 6.938204 4.581313 4.304938 4.682062 3.599462 5.874799 2.421155 1.381208 3.774747 4.534095 2.779111 6.640264 0.000000 5.267093 4.371624 2.378980 5.190925 1.421694 5.999492 6.041426 2.356201 4.733194 6.503769 6.831003 4.989740 5.495288 4.069699 2.614815 5.812473 1.503334 6.634280 0.000000 8.255023 6.632138 5.982648 4.140117 5.897944 8.330041 4.180841 4.643551 4.493261 4.896010 7.094268 2.411556 2.757995 3.771207 4.758185 1.386700 7.066415 2.406395 6.897946 0.000000 8.543937 6.300582 6.416368 3.641468 6.102927 8.130515 4.822354 4.904822 5.102720 4.605073 6.925350 2.786381 2.386539 4.266898 5.154164 2.401805 7.397333 1.387610 7.255238 1.387321 0.000000 4.701004 2.366823 3.946327 1.340550 4.824107 3.566349 3.675202 3.854965 3.354053 1.319168 2.698984 2.970310 2.337055 2.925665 3.396346 4.282967 4.780998 3.395105 5.490596 4.947583 4.589406 0.000000 3.895934 1.330378 3.651551 2.330256 4.674990 2.323266 4.439910 4.028575 3.826514 2.358736 2.357877 3.997894 3.527290 3.523288 3.513272 5.373919 4.179796 4.643971 5.101383 6.173141 5.868386 1.380500 0.000000 3.179691 2.368214 4.162874 3.573806 5.730408 1.338192 4.646520 5.124547 4.160862 2.701133 1.316641 4.942201 4.636056 4.267311 4.368791 6.260367 4.707917 5.748227 5.891762 7.132814 6.913213 2.353849 1.383379 0.000000 2.691183 4.039345 5.231929 5.861877 7.124479 1.378041 6.205464 6.800550 5.653898 4.875471 2.700296 7.015243 6.901256 6.052208 5.930307 8.289633 5.447728 8.066400 6.860585 9.292419 9.192908 4.676764 3.572341 2.336127 0.000000 1.724837 4.703553 4.880373 6.360461 7.133881 2.394472 5.885139 6.807482 5.292372 5.303948 3.227288 7.062177 7.219485 5.905200 5.784832 8.238233 5.163651 8.477278 6.655732 9.368875 9.473860 5.197952 4.220689 3.071010 1.388696 0.000000 3.982618 5.024725 6.600033 6.851047 8.372593 2.384274 7.366387 8.074089 6.933923 5.745657 3.484321 8.195629 7.951653 7.332093 7.256090 9.474689 6.755608 9.020127 8.143224 10.399335 10.194879 5.644526 4.572416 3.318865 1.381321 2.404939 0.000000 4.333412 3.966863 4.991770 3.486334 6.678320 3.491421 3.466147 5.670374 3.678507 1.319466 1.322923 4.291108 4.026944 4.013976 4.830308 5.348058 6.005293 4.911407 7.042467 6.050434 5.862835 2.244745 2.636861 2.246746 4.014765 4.412540 4.780593 0.000000 2.706977 6.079130 6.042338 7.694707 8.396291 3.659744 6.819728 8.092223 6.338657 6.462387 4.288586 8.279382 8.502467 7.091555 7.022450 9.387363 6.300381 9.749087 7.803196 10.538639 10.700715 6.497003 5.574511 4.358533 2.403317 1.384706 2.784722 5.436888 0.000000 4.492970 6.329223 7.499434 8.106643 9.470325 3.648673 8.136020 9.183544 7.764220 6.832561 4.486364 9.267876 9.135042 8.319256 8.276962 10.492689 7.657277 10.227935 9.103215 11.468409 11.347923 6.861152 5.845099 4.535717 2.391097 2.768401 1.387286 5.742573 2.406887 0.000000 3.990513 6.773338 7.260402 8.472458 9.480517 4.140298 7.890547 9.190202 7.503008 7.140005 4.816388 9.301530 9.375576 8.211789 8.174254 10.449864 7.461726 10.552286 8.954023 11.527693 11.573738 7.223868 6.261093 4.951823 2.763201 2.393647 2.404458 6.021378 1.387301 1.387115 0.000000 4.542781 6.125940 4.618420 5.248608 6.857466 5.883162 1.421025 5.721502 2.268266 3.849875 4.260882 4.083752 4.922875 3.428940 4.588735 4.431080 5.998944 5.894208 6.895932 5.489262 6.138294 4.563800 5.110417 4.930784 6.042472 5.518013 7.122151 3.664315 6.209285 7.673959 7.263162 0.000000 7.043252 6.447916 4.700525 4.535089 5.199722 7.836647 3.018727 3.954830 3.130636 4.984586 6.730777 2.139996 3.371574 2.699578 3.703392 1.082291 5.899465 3.861390 5.825488 2.143969 3.383076 5.018622 5.992494 6.766258 8.622095 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0.2349826 0.0967869 0.0880121 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= 824 824 824 824 824 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= 808 RedAO= T EigKep= 1.12D-06 NBF= 808 NBsUse= 804 1.00D-06 EigRej= 9.62D-07 NBFU= 804 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= 824 824 824 824 824 MxSgAt= 48 MxSgA2= 48. 1 2.02025834e+00 -1.74440249e-01 1.24549127e+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 8 8 8 8 8 7 7 7 7 6 6 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 -0.010200363 0.006342688 0.007878314 -0.000543243 0.010355401 -0.004652805 0.008436810 -0.002075085 0.007715997 -0.000677875 0.007938734 -0.011797855 -0.003174032 0.013965881 -0.011178200 -0.000209066 0.010365399 -0.010415228 -0.008269032 -0.016084226 0.000937602 -0.015461177 -0.010571568 -0.006172129 0.010772571 0.011813975 0.005356283 -0.008438316 -0.007809789 0.001399201 0.010020438 -0.005357097 0.004302540 0.000978648 -0.000453557 0.001629534 -0.007859933 -0.003258859 0.002745299 -0.007183068 0.006940199 -0.006371304 0.001115013 -0.009799760 0.005469604 -0.001912870 0.001066880 0.005115461 0.006570655 0.009570114 -0.002730374 -0.000822845 -0.000721951 -0.005054737 0.007371511 0.010593165 0.006369521 -0.003927919 -0.000661871 0.002679760 -0.003761111 -0.002788119 -0.002513642 0.004266130 0.002187705 -0.001198295 0.000792113 -0.004877464 0.000864945 -0.005176320 0.001128732 -0.002971485 0.007684999 -0.002784388 0.003008792 0.004983923 -0.000681782 -0.000783497 0.001426541 -0.000753570 -0.005320789 0.000616769 -0.009415596 0.004665013 0.001715775 0.000030471 0.004826241 0.003827770 -0.002413819 -0.002535359 0.004281531 -0.000327957 0.002792640 0.007914755 -0.007031020 0.007860194 0.000752193 0.000264224 0.000914126 0.000116159 -0.000452317 0.001416940 -0.001059190 -0.001782580 -0.001149209 0.001431339 0.000319071 -0.000615271 -0.000294069 0.000104504 -0.001305042 -0.001575011 -0.002178609 0.000134546 -0.001229994 -0.000313252 0.000747618 -0.001095065 -0.000681102 -0.000758876 -0.001440000 0.000081044 -0.000665454 -0.000576106 0.000567934 0.000875582 0.001167645 -0.000622519 -0.000755553 -0.000038406 -0.001124601 0.000798444 0.001228819 -0.000282289 0.000754478 -0.001361179 0.002138487 0.000641055 -0.001460294 -0.001352864 -0.000655219 0.000274377 0.000883008 -0.002299410 0.016084226 0.005236134 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1965.37989894772 -1965.37990793982 -0.000008992100 -1965.37990792779 0.000000012027 -1965.37990802312 -0.000000095321 -1965.37990802473 -0.000000001613 -1965.37990802627 -0.000000001540 -1965.37990802636 -0.000000000090 -1965.37990802651 -0.000000000151 -1965.37990802645 0.000000000059 -1965.37990803 9 1.958507802384e+03 -1.177276690093e+04 4.270046754517e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245292571 LenY= 4244586131 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) PT470493.600S Wed May 4 18:33:27 2022 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 O O O O O N N N N C C 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 0.557320 -0.145004 0.103716 0.014224 0.246802 0.072310 0.249205 -0.555763 -0.405403 0.013631 0.069609 0.582577 -0.674957 0.769883 -0.725234 -0.129309 0.043408 0.030074 -0.477179 -0.189829 -0.275421 -0.101704 -0.429714 -0.255731 -1.261488 0.827046 0.008948 -0.034332 -0.187730 -0.168020 -0.233277 -0.281908 0.169149 0.203933 0.216633 0.168479 0.208157 0.198772 0.169729 0.173977 0.173586 0.184918 0.175216 0.188828 0.174438 0.178031 0.184747 0.174655 -0.00000 -101.56531 -24.72020 -19.19965 -19.19465 -19.18588 -19.18382 -19.18053 -14.38722 -14.37229 -14.33885 -14.33731 -10.30837 -10.30603 -10.28884 -10.28611 -10.26142 -10.26004 -10.25637 -10.25001 -10.24491 -10.23417 -10.22871 -10.21398 -10.20796 -10.19439 -10.19186 -10.18992 -10.18831 -10.18777 -10.18719 -10.18652 -10.18252 -9.48017 -7.24477 -7.23500 -7.23454 -1.26003 -1.12788 -1.12573 -1.12061 -1.11422 -1.07587 -1.01067 -0.92023 -0.91663 -0.90330 -0.87923 -0.87183 -0.85218 -0.82266 -0.77980 -0.77688 -0.76173 -0.75886 -0.74903 -0.72634 -0.69770 -0.69167 -0.68116 -0.65371 -0.64103 -0.63125 -0.61363 -0.60140 -0.59198 -0.58293 -0.57660 -0.56227 -0.55363 -0.54619 -0.53503 -0.52618 -0.52220 -0.51223 -0.50444 -0.49376 -0.49284 -0.49002 -0.47950 -0.47352 -0.46901 -0.46093 -0.45221 -0.45038 -0.44791 -0.44569 -0.44333 -0.43600 -0.43467 -0.43026 -0.42001 -0.41771 -0.41575 -0.40069 -0.39692 -0.38963 -0.38462 -0.38449 -0.37757 -0.37032 -0.36893 -0.36075 -0.35692 -0.34794 -0.34182 -0.33856 -0.32814 -0.31002 -0.30323 -0.30151 -0.29564 -0.28819 -0.27601 -0.27063 -0.26736 -0.25980 -0.25787 -0.24739 -0.06613 -0.04668 -0.04587 -0.03185 -0.02988 -0.02667 -0.01958 -0.00310 0.00449 0.01095 0.01314 0.01961 0.02301 0.02653 0.02931 0.03011 0.03669 0.04031 0.04285 0.04471 0.04882 0.05202 0.05421 0.05532 0.05750 0.05924 0.06412 0.06779 0.06837 0.07148 0.07510 0.07951 0.08168 0.08592 0.08868 0.09299 0.09603 0.09814 0.10285 0.10471 0.10562 0.10975 0.11175 0.11353 0.11608 0.11917 0.12115 0.12257 0.12458 0.12670 0.12827 0.13289 0.13431 0.13678 0.13866 0.14225 0.14313 0.14746 0.15288 0.15484 0.15623 0.16093 0.16335 0.16614 0.16763 0.17018 0.17163 0.17293 0.17589 0.17869 0.18042 0.18141 0.18568 0.18627 0.18857 0.18989 0.19323 0.19571 0.19604 0.19922 0.19954 0.20081 0.20301 0.20705 0.20892 0.21093 0.21248 0.21318 0.21483 0.21758 0.22010 0.22293 0.22311 0.22537 0.22732 0.23119 0.23371 0.23591 0.23838 0.23900 0.24179 0.24522 0.24673 0.24782 0.24937 0.25393 0.25573 0.25951 0.26009 0.26235 0.26504 0.26893 0.27015 0.27108 0.27429 0.27496 0.27786 0.28118 0.28193 0.28803 0.29052 0.29471 0.29620 0.29861 0.30149 0.30467 0.30656 0.30986 0.31255 0.31660 0.31825 0.32134 0.32138 0.32746 0.32837 0.33270 0.33572 0.33928 0.33942 0.34396 0.34612 0.34852 0.35116 0.35423 0.35620 0.35935 0.36133 0.36357 0.36688 0.37052 0.37200 0.37545 0.38190 0.38612 0.39080 0.39556 0.39818 0.40212 0.40869 0.41461 0.41986 0.42183 0.42825 0.43254 0.43685 0.44159 0.44312 0.44841 0.45017 0.45794 0.45938 0.46972 0.47237 0.47629 0.47921 0.48410 0.49222 0.49574 0.50250 0.50497 0.51721 0.52256 0.52823 0.53080 0.53235 0.53947 0.54106 0.54818 0.54908 0.55123 0.55394 0.55621 0.55964 0.56619 0.56983 0.57428 0.57897 0.58011 0.58498 0.58618 0.58992 0.59674 0.59798 0.60102 0.60489 0.61030 0.61903 0.62239 0.62853 0.63182 0.64225 0.64426 0.65148 0.66213 0.66374 0.66753 0.67157 0.67915 0.68258 0.68479 0.68833 0.69180 0.69581 0.69904 0.70345 0.70599 0.70765 0.71139 0.71586 0.71791 0.72572 0.72807 0.72928 0.73535 0.73865 0.74263 0.75131 0.75487 0.76144 0.76563 0.76736 0.77049 0.77771 0.78784 0.79023 0.79888 0.80728 0.80944 0.81058 0.81965 0.82344 0.82674 0.83393 0.83702 0.84272 0.84331 0.85058 0.85134 0.85653 0.86127 0.86811 0.87634 0.87976 0.88253 0.89421 0.90104 0.90269 0.90712 0.91339 0.92230 0.92600 0.92958 0.93553 0.93891 0.95604 0.95917 0.96334 0.96590 0.97561 0.98037 0.98168 0.99495 1.00336 1.00513 1.01064 1.01396 1.01765 1.01905 1.02855 1.03152 1.03773 1.04222 1.04785 1.05197 1.05404 1.06015 1.06628 1.07141 1.07876 1.08591 1.09062 1.09442 1.09885 1.10963 1.11160 1.11727 1.12312 1.12993 1.13665 1.14442 1.14777 1.16111 1.16557 1.17204 1.18122 1.18787 1.18962 1.19385 1.20152 1.21029 1.21756 1.22717 1.23724 1.24943 1.26511 1.26982 1.28060 1.28642 1.30115 1.30525 1.31837 1.32338 1.32718 1.34173 1.34762 1.35184 1.37027 1.37842 1.39040 1.39639 1.40863 1.41355 1.42206 1.43767 1.44164 1.45024 1.45995 1.46407 1.47000 1.48132 1.48827 1.49205 1.50220 1.50558 1.51215 1.51503 1.51721 1.52380 1.53357 1.54057 1.54393 1.55791 1.56436 1.56594 1.57266 1.57632 1.58015 1.58520 1.58795 1.59442 1.60058 1.60447 1.60946 1.61197 1.61992 1.62951 1.63902 1.64539 1.64952 1.65495 1.66314 1.66665 1.67424 1.68096 1.68207 1.68470 1.69496 1.70181 1.70789 1.71594 1.71982 1.73012 1.74177 1.74510 1.74789 1.75192 1.75828 1.76381 1.76661 1.78200 1.78500 1.78696 1.79462 1.80481 1.81349 1.83248 1.84299 1.84808 1.85510 1.86427 1.87422 1.88627 1.89277 1.90059 1.90651 1.90987 1.91504 1.92029 1.92066 1.93252 1.93866 1.94214 1.95142 1.95570 1.95920 1.96302 1.97146 1.97815 1.97978 1.98876 1.99159 2.00351 2.01940 2.02267 2.02752 2.03364 2.03828 2.04445 2.04775 2.05848 2.06446 2.07404 2.08712 2.09441 2.13670 2.14456 2.15128 2.16676 2.17398 2.18466 2.19820 2.20243 2.21453 2.22338 2.22767 2.23756 2.24797 2.25486 2.27100 2.28204 2.29757 2.30093 2.30367 2.31937 2.32623 2.32833 2.33584 2.34745 2.36196 2.37241 2.38778 2.40281 2.41152 2.42288 2.42681 2.43297 2.45626 2.47077 2.48543 2.48925 2.50040 2.50295 2.51606 2.52801 2.54444 2.55460 2.56015 2.57290 2.58247 2.59148 2.59524 2.61180 2.61504 2.63401 2.65178 2.66672 2.67547 2.67658 2.68894 2.69476 2.70065 2.70910 2.71459 2.72851 2.73055 2.73880 2.74333 2.75305 2.75907 2.76298 2.77168 2.77812 2.78253 2.78344 2.78805 2.79871 2.80779 2.80956 2.81087 2.81663 2.82752 2.83062 2.83818 2.84366 2.85331 2.85533 2.86410 2.86774 2.87866 2.88907 2.89190 2.89747 2.90066 2.90684 2.91527 2.93299 2.94456 2.96988 2.98526 2.99693 3.01258 3.02086 3.04195 3.04582 3.05693 3.06584 3.07922 3.09209 3.09639 3.10607 3.11067 3.11994 3.13279 3.14772 3.15233 3.16129 3.16780 3.17277 3.19692 3.22040 3.22498 3.23214 3.24134 3.27078 3.28836 3.30648 3.32064 3.33588 3.34331 3.35179 3.35586 3.37948 3.38953 3.40863 3.41973 3.42588 3.46103 3.47086 3.52569 3.53284 3.55259 3.55526 3.58866 3.61154 3.63647 3.64110 3.67680 3.70913 3.74920 3.77238 3.77475 3.80747 3.81177 3.82790 3.83450 3.84242 3.84431 3.88796 3.89685 3.95093 3.96645 3.97848 3.99987 4.01087 4.01374 4.02288 4.02895 4.03350 4.04530 4.05985 4.07243 4.08738 4.10970 4.12530 4.13973 4.15878 4.17570 4.20386 4.23653 4.29528 4.32104 4.37351 4.40723 4.44700 4.56502 4.67405 4.76147 4.82238 4.82859 4.84427 4.94116 5.06400 5.07373 5.10801 5.16295 5.20667 5.28965 5.37115 5.45554 5.46655 5.47292 5.48038 5.67172 5.80475 5.82282 5.82897 5.96142 6.41536 6.49433 6.80836 9.88175 23.52675 23.61653 23.67027 23.83419 23.87214 23.90455 23.91233 23.92259 23.93677 23.93974 23.94385 23.94964 23.96455 24.00377 24.03248 24.04025 24.07867 24.08016 24.10034 24.17487 24.18632 26.09383 26.37665 26.88987 35.57741 35.60687 35.64038 35.68496 49.91314 49.92876 49.94812 49.96230 49.98007 66.82487 215.89064 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 O O O O O N N N N C C 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 0.553317 -0.149966 0.078782 -0.014102 0.192007 0.059691 0.204411 -0.493056 -0.381050 0.003216 0.083363 0.593258 -0.572904 0.616357 -0.659499 -0.175326 0.049317 0.057243 -0.472340 -0.214059 -0.289754 -0.023832 -0.416251 -0.273220 -1.243689 0.797857 0.013493 -0.086951 -0.170760 -0.162885 -0.232281 -0.274301 0.172745 0.209875 0.223781 0.171429 0.212481 0.201682 0.172572 0.176999 0.177568 0.187905 0.178294 0.195828 0.177581 0.178558 0.186814 0.179804 -0.00000 2.10581884e+00 -3.79308016e-01 1.22082690e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.3525 -0.9641 3.1030 6.2616 -155.2012 -168.9648 -181.6040 6.5226 -5.5881 6.8072 13.3888 -0.3748 -13.0140 6.5226 -5.5881 6.8072 131.8035 121.7449 29.7016 15.3518 -108.2658 27.4332 10.6126 -34.9889 18.6244 -13.5512 -9449.9785 -3020.6749 -2020.4851 98.5393 26.7544 5.1285 -17.7508 -18.4695 -41.6187 -2606.2190 -2125.4849 -894.5900 214.3583 -46.4862 26.4329 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;8;9;10;11;3;4;5;6;7;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6368,1.0897,1.4959;.3293,.9561,-2.2482;-.5653,2.098,1.0441;-1.9017,-.5398,-1.8268;-2.1956,3.5445,-.6673;2.7125,.091,-1.319;-1.7215,-1.5428,2.1924;-2.5251,2.236,-.2784;-1.3661,-.2493,1.8764;-.6287,-2.1723,-.7473;1.7101,-1.8339,-.4456;-3.1882,-.4458,.2334;-3.0588,-.8565,-1.097;-2.0779,.2579,.9335;-1.7186,1.6354,.5288;-4.3841,-.7288,.8982;-.0825,3.3315,.4535;-4.0836,-1.507,-1.7657;-1.2674,4.226,.2043;-5.4247,-1.3806,.2405;-5.2757,-1.7661,-1.0914;-.7086,-1.0053,-1.3801;.415,-.2278,-1.617;1.6243,-.6873,-1.1092;3.8767,-.1672,-.5868;3.9935,.2831,.7283;4.941,-.7973,-1.2148;.5747,-2.5207,-.2996;5.1808,.0899,1.4271;6.1328,-.9876,-.519;6.2498,-.5469,.7987;-.7554,-2.1068,3.0989;-4.4957,-.4216,1.9311;.6115,3.7626,1.1722;.4373,3.0863,-.4746;-3.9381,-1.8025,-2.7973;-.9852,5.1377,-.3205;-1.7744,4.4705,1.1424;-6.3495,-1.5843,.7668;-6.0824,-2.2731,-1.6074;4.8191,-1.1312,-2.2379;5.2645,.4395,2.4483;6.9652,-1.4799,-1.0068;.6427,-3.4617,.2322;7.1742,-.6938,1.344;-.7255,-1.5356,4.0296;-1.105,-3.1206,3.2907;.2328,-2.1317,2.6339; Optimization fluoxastrobin_Z CONF5 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 16 16 16 16 16 14 14 14 14 12 12 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 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 3 1 0 0 0 0 0 2 2 2 2 0 0 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 14.2400000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C3/fluoxastrobin_Z/water/CONF5/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 R51 1 2 3 3 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 12 13 14 16 16 17 17 17 18 18 19 19 20 20 21 22 23 25 25 26 27 27 28 29 29 30 30 31 32 32 32 26 23 15 17 13 22 8 19 24 25 9 32 15 14 22 28 24 28 13 14 16 18 15 20 33 19 34 35 21 36 37 38 21 39 40 23 24 26 27 29 30 41 44 31 42 31 43 45 46 47 48 1.7551 1.3444 1.3452 1.4503 1.4042 1.3564 1.4043 1.4442 1.3542 1.3993 1.3782 1.4398 1.2895 1.2856 1.3299 1.3304 1.3275 1.335 1.3984 1.4894 1.3973 1.3858 1.48 1.3929 1.0833 1.5054 1.0881 1.0916 1.3939 1.0829 1.0891 1.094 1.3945 1.0834 1.0835 1.3868 1.3897 1.395 1.3871 1.3912 1.3932 1.083 1.083 1.3939 1.0826 1.3944 1.0831 1.0833 1.0924 1.0894 1.0924 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 13 8 24 9 5 7 22 24 13 13 14 4 4 12 9 9 12 3 3 8 12 12 20 3 3 3 19 19 34 13 13 21 5 5 5 17 17 37 16 16 21 18 18 20 4 4 10 2 2 22 6 6 11 6 6 26 1 1 25 25 25 30 10 10 11 26 26 31 27 27 31 29 29 30 7 7 7 46 46 47 3 4 5 6 7 8 9 10 11 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 32 32 32 17 22 19 25 32 15 14 28 28 14 16 16 12 18 18 12 15 15 8 14 14 20 33 33 19 34 35 34 35 35 21 36 36 17 37 38 37 38 38 21 39 39 20 40 40 10 23 23 22 24 24 11 23 23 26 27 27 25 29 29 30 41 41 11 44 44 31 42 42 31 43 43 30 45 45 46 47 48 47 48 48 114.9573 118.4396 115.0458 118.7769 109.8149 117.4282 113.3101 116.3766 116.3633 121.1343 118.1893 120.6712 120.2977 117.6725 121.9058 124.8227 115.681 119.487 128.0119 115.0535 116.927 120.6304 118.9658 120.3987 108.1033 106.2821 108.2792 112.0785 111.5622 110.2984 119.0945 119.2353 121.6702 108.9915 105.7076 108.9708 111.916 110.833 110.2493 120.0369 119.7524 120.2106 120.132 119.5583 120.309 120.711 117.6501 121.6368 121.482 121.2132 117.2098 121.4614 116.9058 121.6325 120.2259 119.0302 120.6094 119.7295 120.2587 120.0117 119.4947 118.7741 121.7311 126.7096 116.7154 116.5735 119.441 119.6614 120.897 120.0358 119.6442 120.32 120.4047 119.304 120.2911 110.4868 105.0734 110.3585 110.2027 110.4742 110.1217 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 17 17 15 15 15 22 22 13 13 19 8 8 8 25 25 24 24 32 9 9 9 5 5 7 7 28 28 22 22 28 28 24 24 14 14 16 16 13 13 16 16 13 13 14 14 4 4 12 12 9 9 12 12 12 12 33 33 3 3 3 34 34 34 35 35 35 13 13 36 36 16 16 39 39 4 4 10 10 2 2 22 22 6 6 27 27 6 6 26 26 1 1 25 25 25 25 41 41 26 26 42 42 27 27 43 43 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 15 15 17 17 17 13 13 22 22 8 19 19 19 24 24 25 25 9 32 32 32 15 15 14 14 22 22 28 28 24 24 28 28 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 15 15 15 15 20 20 20 20 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 8 14 19 34 35 12 18 10 23 15 17 37 38 11 23 26 27 14 46 47 48 3 14 12 15 4 23 11 44 6 23 10 44 4 18 4 18 9 15 9 15 20 33 20 33 21 36 21 36 3 8 3 8 21 39 21 39 5 37 38 5 37 38 5 37 38 20 40 20 40 18 40 18 40 2 24 2 24 6 11 6 11 1 29 1 29 30 41 30 41 31 42 31 42 31 43 31 43 30 45 30 45 29 45 29 45 -10.3611 168.5923 39.4947 159.9896 -81.515 60.7077 -123.2646 32.3163 -148.1894 -20.1191 49.8235 170.2768 -71.2428 -13.8509 165.9678 -79.6825 104.5074 171.0955 61.4564 -179.7001 -61.018 -1.1856 179.8779 0.3254 -178.5523 -177.4214 3.1048 -1.5392 178.9319 -179.9027 0.2872 -0.152 179.3775 -3.8479 -179.7035 176.9717 1.1161 -109.5735 69.2645 69.5866 -111.5754 -1.1677 179.6446 179.648 0.4602 -176.3002 3.8025 -0.3405 179.7622 10.2571 -170.6678 -168.6845 10.3907 0.4639 -179.4026 179.6401 -0.2265 -58.4202 -174.9767 61.5013 -175.2224 68.221 -55.301 60.5266 -56.0299 -179.5519 -0.4 179.9178 179.4947 -0.1875 0.3383 -179.9819 -179.7958 -0.116 1.0121 177.509 -179.4987 -3.0017 -2.0988 177.7195 -178.6058 1.2125 3.7332 -176.3894 179.4766 -0.6461 176.1981 -3.9467 0.4045 -179.7404 -179.6837 0.0233 0.4396 -179.8534 0.0361 179.959 -179.8146 0.1083 -0.0021 179.8416 -179.7054 0.1383 -0.2372 179.9207 179.8405 -0.0017 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00316 0.00420 0.00423 0.00476 0.00766 0.00914 0.01222 0.01580 0.01701 0.01754 0.01777 0.01796 0.01861 0.02051 0.02114 0.02219 0.02226 0.02357 0.02387 0.02426 0.02464 0.02476 0.02507 0.02556 0.02806 0.02815 0.02876 0.02913 0.02948 0.03071 0.03198 0.03587 0.03899 0.04356 0.04402 0.04539 0.05162 0.05749 0.05962 0.06954 0.07434 0.08234 0.08319 0.08465 0.09492 0.09796 0.10120 0.10660 0.10675 0.11194 0.11208 0.11310 0.12038 0.12083 0.12116 0.12227 0.12739 0.13494 0.13811 0.15418 0.17088 0.17586 0.17742 0.17813 0.18253 0.18475 0.18726 0.19123 0.19146 0.19279 0.19502 0.19945 0.20171 0.20561 0.20831 0.20976 0.21675 0.22797 0.22856 0.23383 0.23509 0.24440 0.24747 0.25312 0.25769 0.26473 0.27053 0.28120 0.28540 0.29769 0.31453 0.31795 0.32630 0.33461 0.33542 0.33592 0.33973 0.34231 0.34404 0.34526 0.34783 0.34923 0.35211 0.35830 0.35863 0.35906 0.35971 0.36016 0.36091 0.36178 0.36185 0.36219 0.36327 0.38763 0.38878 0.39604 0.40495 0.41014 0.41865 0.42133 0.42719 0.44470 0.45417 0.46487 0.46617 0.46721 0.47308 0.47772 0.50046 0.50812 0.50969 0.51169 0.52659 0.53931 0.58729 0.59608 0.71396 0.93766 Angle between quadratic step and forces= 77.22 degrees. 1 2 0.00042704 0.00000009 0.00000006 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 R51 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 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 3.31666 2.54049 2.54207 2.74061 2.65356 2.56321 2.65377 2.72915 2.55913 2.64430 2.60442 2.72080 2.43672 2.42948 2.51324 2.51419 2.50866 2.52270 2.64252 2.81453 2.64047 2.61882 2.79676 2.63216 2.04719 2.84487 2.05621 2.06286 2.63411 2.04635 2.05818 2.06735 2.63530 2.04731 2.04752 2.62063 2.62624 2.63618 2.62127 2.62892 2.63273 2.04664 2.04656 2.63404 2.04582 2.63500 2.04678 2.04714 2.06434 2.05868 2.06436 2.00638 2.06716 2.00793 2.07305 1.91663 2.04951 1.97763 2.03115 2.03092 2.11419 2.06279 2.10611 2.09959 2.05377 2.12766 2.17857 2.01901 2.08544 2.23423 2.00806 2.04076 2.10540 2.07634 2.10135 1.88676 1.85497 1.88983 1.95614 1.94713 1.92507 2.07859 2.08105 2.12355 1.90226 1.84495 1.90190 1.95330 1.93440 1.92421 2.09504 2.09007 2.09807 2.09670 2.08669 2.09979 2.10681 2.05338 2.12296 2.12026 2.11557 2.04570 2.11990 2.04039 2.12289 2.09834 2.07747 2.10503 2.08967 2.09891 2.09460 2.08558 2.07300 2.12461 2.21150 2.03707 2.03459 2.08464 2.08849 2.11005 2.09502 2.08818 2.09998 2.10146 2.08225 2.09948 1.92836 1.83388 1.92612 1.92340 1.92814 1.92199 -0.18083 2.94249 0.68931 2.79234 -1.42271 1.05955 -2.15137 0.56403 -2.58639 -0.35114 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-0.00006 -0.00007 -0.00006 -0.00015 -0.00005 0.00023 0.00023 -0.00007 -0.00075 -0.00073 -0.00072 -0.00001 -0.00003 -0.00006 0.00004 -0.00007 0.00001 0.00000 0.00002 0.00007 -0.00003 0.00001 -0.00001 0.00009 0.00004 0.00005 -0.00001 -0.00005 -0.00014 0.00000 -0.00010 -0.00000 0.00001 -0.00005 -0.00004 -0.00004 -0.00004 0.00001 0.00001 0.00042 0.00043 0.00051 0.00052 0.00000 0.00000 -0.00000 -0.00000 0.00009 0.00008 0.00009 0.00008 0.00007 0.00009 0.00011 0.00010 0.00011 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00004 0.00005 -0.00004 -0.00003 -0.00005 0.00005 -0.00006 0.00004 -0.00003 -0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00003 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 3.31666 2.54050 2.54209 2.74062 2.65358 2.56322 2.65375 2.72913 2.55914 2.64431 2.60438 2.72081 2.43671 2.42948 2.51324 2.51419 2.50867 2.52268 2.64250 2.81451 2.64046 2.61881 2.79674 2.63216 2.04719 2.84486 2.05621 2.06285 2.63411 2.04635 2.05818 2.06735 2.63529 2.04731 2.04752 2.62063 2.62622 2.63617 2.62127 2.62892 2.63273 2.04664 2.04656 2.63404 2.04582 2.63499 2.04678 2.04714 2.06433 2.05868 2.06436 2.00639 2.06714 2.00794 2.07306 1.91664 2.04953 1.97764 2.03116 2.03094 2.11413 2.06280 2.10617 2.09954 2.05381 2.12767 2.17856 2.01904 2.08542 2.23422 2.00806 2.04078 2.10539 2.07636 2.10135 1.88678 1.85497 1.88982 1.95611 1.94715 1.92506 2.07858 2.08105 2.12355 1.90229 1.84495 1.90190 1.95328 1.93439 1.92422 2.09504 2.09007 2.09807 2.09670 2.08668 2.09979 2.10681 2.05339 2.12295 2.12023 2.11558 2.04572 2.11990 2.04042 2.12287 2.09837 2.07745 2.10502 2.08969 2.09889 2.09461 2.08558 2.07299 2.12461 2.21149 2.03707 2.03460 2.08463 2.08849 2.11005 2.09502 2.08819 2.09997 2.10146 2.08224 2.09948 1.92836 1.83389 1.92610 1.92341 1.92813 1.92200 -0.18079 2.94255 0.68924 2.79224 -1.42282 1.05976 -2.15111 0.56383 -2.58667 -0.35112 0.86952 2.97182 -1.24349 -0.24190 2.89663 -1.39049 1.82423 2.98611 1.07187 -3.13709 -1.06569 -0.02070 3.13943 0.00562 -3.11629 -3.09666 0.05420 -0.02686 3.12298 -3.13982 0.00498 -0.00264 3.13072 -0.06706 -3.13638 3.08879 0.01947 -1.91246 1.20875 1.21452 -1.94746 -0.02038 3.13539 3.13540 0.00799 -3.07706 0.06633 -0.00593 3.13746 0.17944 -2.97828 -2.94359 0.18188 0.00810 -3.13116 3.13531 -0.00396 -1.01954 -3.05384 1.07349 -3.05812 1.19076 -0.96509 1.05649 -0.97781 -3.13366 -0.00699 3.14016 3.13276 -0.00327 0.00591 -3.14129 -3.13802 -0.00203 0.01770 3.09817 -3.13288 -0.05242 -0.03668 3.10184 -3.11732 0.02120 0.06513 -3.07860 3.13243 -0.01130 3.07525 -0.06887 0.00707 -3.13706 -3.13605 0.00042 0.00769 -3.13903 0.00064 3.14088 -3.13835 0.00190 -0.00004 3.13882 -3.13644 0.00242 -0.00415 3.14020 3.13880 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.001612 0.000427 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.382341e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 3 3 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 12 13 14 16 16 17 17 17 18 18 19 19 20 20 21 22 23 25 25 26 27 27 28 29 29 30 30 31 32 32 32 26 23 15 17 13 22 8 19 24 25 9 32 15 14 22 28 24 28 13 14 16 18 15 20 33 19 34 35 21 36 37 38 21 39 40 23 24 26 27 29 30 41 44 31 42 31 43 45 46 47 48 1.7551 1.3444 1.3452 1.4503 1.4042 1.3564 1.4043 1.4442 1.3542 1.3993 1.3782 1.4398 1.2895 1.2856 1.3299 1.3304 1.3275 1.335 1.3984 1.4894 1.3973 1.3858 1.48 1.3929 1.0833 1.5054 1.0881 1.0916 1.3939 1.0829 1.0891 1.094 1.3945 1.0834 1.0835 1.3868 1.3897 1.395 1.3871 1.3912 1.3932 1.083 1.083 1.3939 1.0826 1.3944 1.0831 1.0833 1.0924 1.0894 1.0924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 13 8 24 9 5 7 22 24 13 13 14 4 4 12 9 9 12 3 3 8 12 12 20 3 3 3 19 19 34 13 13 21 5 5 5 17 17 37 16 16 21 18 18 20 4 4 10 2 2 22 6 6 11 6 6 26 1 1 25 25 25 30 10 10 11 26 26 31 27 27 31 29 29 30 7 7 7 46 46 47 3 4 5 6 7 8 9 10 11 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 32 32 32 17 22 19 25 32 15 14 28 28 14 16 16 12 18 18 12 15 15 8 14 14 20 33 33 19 34 35 34 35 35 21 36 36 17 37 38 37 38 38 21 39 39 20 40 40 10 23 23 22 24 24 11 23 23 26 27 27 25 29 29 30 41 41 11 44 44 31 42 42 31 43 43 30 45 45 46 47 48 47 48 48 114.9573 118.4396 115.0458 118.7769 109.8149 117.4282 113.3101 116.3766 116.3633 121.1343 118.1893 120.6712 120.2977 117.6725 121.9058 124.8227 115.681 119.487 128.0119 115.0535 116.927 120.6304 118.9658 120.3987 108.1033 106.2821 108.2792 112.0785 111.5622 110.2984 119.0945 119.2353 121.6702 108.9915 105.7076 108.9708 111.916 110.833 110.2493 120.0369 119.7524 120.2106 120.132 119.5583 120.309 120.711 117.6501 121.6368 121.482 121.2132 117.2098 121.4614 116.9058 121.6325 120.2259 119.0302 120.6094 119.7295 120.2587 120.0117 119.4947 118.7741 121.7311 126.7096 116.7154 116.5735 119.441 119.6614 120.897 120.0358 119.6442 120.32 120.4047 119.304 120.2911 110.4868 105.0734 110.3585 110.2027 110.4742 110.1217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 15 15 15 22 22 13 13 19 8 8 8 25 25 24 24 32 9 9 9 5 5 7 7 28 28 22 22 28 28 24 24 14 14 16 16 13 13 16 16 13 13 14 14 4 4 12 12 9 9 12 12 12 12 33 33 3 3 3 34 34 34 35 35 35 13 13 36 36 16 16 39 39 4 4 10 10 2 2 22 22 6 6 27 27 6 6 26 26 1 1 25 25 25 25 41 41 26 26 42 42 27 27 43 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 15 15 17 17 17 13 13 22 22 8 19 19 19 24 24 25 25 9 32 32 32 15 15 14 14 22 22 28 28 24 24 28 28 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 15 15 15 15 20 20 20 20 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 8 14 19 34 35 12 18 10 23 15 17 37 38 11 23 26 27 14 46 47 48 3 14 12 15 4 23 11 44 6 23 10 44 4 18 4 18 9 15 9 15 20 33 20 33 21 36 21 36 3 8 3 8 21 39 21 39 5 37 38 5 37 38 5 37 38 20 40 20 40 18 40 18 40 2 24 2 24 6 11 6 11 1 29 1 29 30 41 30 41 31 42 31 42 31 43 31 43 30 45 30 45 29 45 29 -10.3611 168.5923 39.4947 159.9896 -81.515 60.7077 -123.2646 32.3163 -148.1894 -20.1191 49.8235 170.2768 -71.2428 -13.8509 165.9678 -79.6825 104.5074 171.0955 61.4564 -179.7001 -61.018 -1.1856 179.8779 0.3254 -178.5523 -177.4214 3.1048 -1.5392 178.9319 -179.9027 0.2872 -0.152 179.3775 -3.8479 -179.7035 176.9717 1.1161 -109.5735 69.2645 69.5866 -111.5754 -1.1677 179.6446 179.648 0.4602 -176.3002 3.8025 -0.3405 179.7622 10.2571 -170.6678 -168.6845 10.3907 0.4639 -179.4026 179.6401 -0.2265 -58.4202 -174.9767 61.5013 -175.2224 68.221 -55.301 60.5266 -56.0299 -179.5519 -0.4 179.9178 179.4947 -0.1875 0.3383 -179.9819 -179.7958 -0.116 1.0121 177.509 -179.4987 -3.0017 -2.0988 177.7195 -178.6058 1.2125 3.7332 -176.3894 179.4766 -0.6461 176.1981 -3.9467 0.4045 -179.7404 -179.6837 0.0233 0.4396 -179.8534 0.0361 179.959 -179.8146 0.1083 -0.0021 179.8416 -179.7054 0.1383 -0.2372 179.9207 179.8405 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 840 A 808 A 808 1297 840 118 118 3578.8792928296 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 -0.0592002064 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.400038 0.000000 3.387378 3.597687 0.000000 5.856101 2.718951 4.121442 0.000000 5.835946 3.946509 2.771141 4.255908 0.000000 2.987764 2.700221 4.511788 4.684740 6.036687 0.000000 5.139055 5.492632 3.988906 4.146425 5.855270 5.887226 0.000000 5.577358 3.696689 2.368269 3.238971 1.404312 5.754613 4.585866 0.000000 4.238043 4.619471 2.616099 3.753026 4.642371 5.192444 1.378198 3.487535 0.000000 5.131860 3.599598 4.631303 2.334767 5.928263 4.075885 3.198806 4.821726 3.335529 0.000000 3.629850 3.597208 4.780921 4.077749 6.650741 2.339419 4.338186 5.876129 4.167289 2.382341 0.000000 6.154843 4.527302 3.742724 2.430724 4.209464 6.125041 2.681838 2.809596 2.461287 3.239380 5.136280 0.000000 6.553679 4.011235 4.419403 1.404202 4.505437 5.852768 3.616589 3.243202 3.474918 2.785522 4.911456 1.398361 0.000000 4.820396 4.050358 2.384548 2.878739 3.657646 5.296179 2.225875 2.362517 1.285623 3.291141 4.541707 1.489385 2.515429 0.000000 4.494723 3.516719 1.345208 3.211586 2.302833 5.043247 3.587315 1.289459 2.343563 4.161174 4.974160 2.564880 3.263318 1.479983 0.000000 7.277214 5.912319 4.753531 3.691083 5.049971 7.480002 3.070382 3.691998 3.208617 4.346826 6.337769 1.397278 2.398706 2.508749 3.582083 0.000000 3.675142 3.620972 1.450270 4.847324 2.401485 4.631902 5.428547 2.775270 4.061311 5.659704 5.541083 4.895109 5.366752 3.695780 2.357799 5.931980 0.000000 7.908509 5.076739 5.767981 2.387419 5.503547 6.995705 4.609505 4.318668 4.715029 3.662809 5.951193 2.433998 1.385821 3.797887 4.553351 2.791499 6.659204 0.000000 5.171805 4.388261 2.393001 5.219274 1.444203 5.937884 6.118688 2.403121 4.778480 6.500167 6.783155 5.051379 5.543875 4.115128 2.649534 5.894585 1.505438 6.684264 0.000000 8.524418 6.690431 6.029931 4.170363 5.958817 8.414933 4.189277 4.664385 4.519728 4.960264 7.182049 2.423986 2.767834 3.790270 4.786901 1.392878 7.126577 2.416473 6.979829 0.000000 8.800989 6.337569 6.455995 3.664491 6.153847 8.204387 4.844140 4.923793 5.137454 4.677414 7.015944 2.802859 2.396264 4.292240 5.181570 2.414424 7.439226 1.393911 7.324684 1.394540 0.000000 4.883827 2.382799 3.940503 1.356394 4.839445 3.592969 3.751997 3.875405 3.407124 1.329948 2.722158 3.010751 2.371856 2.970437 3.411353 4.333205 4.749913 3.433800 5.494444 5.000846 4.639034 0.000000 4.045019 1.344372 3.667715 2.347086 4.684935 2.338521 4.561317 4.062802 3.921348 2.372078 2.372534 4.056465 3.568378 3.599454 3.553714 5.441481 4.147708 4.679336 5.097517 6.235512 5.918390 1.386778 0.000000 3.311973 2.382259 4.145974 3.601368 5.718064 1.354234 4.777709 5.143260 4.248314 2.722520 1.327525 5.002099 4.686197 4.332721 4.387864 6.335055 4.637467 5.803723 5.850496 7.210447 6.983872 2.370027 1.389745 0.000000 2.730337 4.074976 5.246158 5.921688 7.117337 1.399303 6.399682 6.844879 5.793205 4.934025 2.737148 7.117773 6.988302 6.160279 5.983412 8.412015 5.384970 8.157865 6.810847 9.416585 9.304693 4.728261 3.612171 2.369913 0.000000 1.755099 4.768505 4.916942 6.477623 7.133751 2.422693 6.175626 6.878866 5.506990 5.437922 3.327719 7.235517 7.373292 6.074891 5.873384 8.440236 5.097239 8.640830 6.595332 9.576416 9.665850 5.311776 4.308932 3.151353 1.395006 0.000000 4.027122 5.040755 6.618479 6.874821 8.371523 2.401239 7.520172 8.112874 7.045222 5.755879 3.479159 8.264609 8.000847 7.415728 7.301238 9.561750 6.713048 9.069159 8.111179 10.483538 10.263237 5.655803 4.579281 3.320138 1.387114 2.416753 0.000000 4.528901 3.993161 4.943496 3.519876 6.678169 3.525660 3.526888 5.677627 3.696135 1.330450 1.334954 4.330002 4.075320 4.034611 4.818651 5.407053 5.936975 4.987714 7.011851 6.130646 5.951822 2.260766 2.649241 2.262375 4.065033 4.539363 4.782436 0.000000 2.734305 6.147755 6.098962 7.819660 8.410322 3.692380 7.133961 8.178943 6.571114 6.602728 4.387933 8.470669 8.669389 7.277410 7.127250 9.614505 6.257650 9.928421 7.757736 10.772521 10.914516 6.615510 5.663928 4.436814 2.413039 1.391166 2.797182 5.568911 0.000000 4.538409 6.359922 7.538522 8.152621 9.482929 3.674523 8.327686 9.241662 7.906803 6.868328 4.503566 9.367022 9.210735 8.430728 8.344057 10.615198 7.630883 10.305318 9.081215 11.589117 11.449397 6.895444 5.871621 4.556882 2.401656 2.783388 1.393183 5.769845 2.419611 0.000000 4.027131 6.825970 7.314411 8.563893 9.498087 4.171792 8.153214 9.268316 7.697504 7.235002 4.879879 9.455393 9.504683 8.367520 8.266191 10.635920 7.433566 10.690008 8.924202 11.717476 11.742887 7.305894 6.323076 5.005432 2.774063 2.405094 2.414538 6.108044 1.393875 1.394383 0.000000 4.928914 6.256896 4.683890 5.294540 6.942318 6.031121 1.439787 5.779040 2.306016 3.848846 4.326318 4.109490 4.947145 3.468344 4.640790 4.461964 6.084862 5.924586 6.981754 5.522658 6.173116 4.612657 5.209620 5.038414 6.229207 5.820929 7.264407 3.672925 6.546717 7.860664 7.536364 0.000000 7.303797 6.530271 4.752152 4.567746 5.269868 7.923590 3.003627 3.978397 3.134770 5.019211 6.793784 2.142923 3.379787 2.702309 3.729551 1.083326 5.978696 3.874807 5.916355 2.154251 3.398751 5.064213 6.061484 6.838706 8.746474 8.602852 9.954282 5.923812 9.703113 10.921933 10.805659 4.265354 0.000000 3.369186 4.433461 2.042573 5.815614 3.363222 4.909324 5.884853 3.777945 4.527938 6.359737 5.928423 5.747171 6.321138 4.424078 3.219967 6.723433 1.088101 7.644878 2.163730 7.984724 8.387487 5.566848 4.872605 5.102236 5.403638 4.872624 6.725720 6.453553 5.867975 7.477327 7.106446 6.326964 6.645767 0.000000 3.564666 2.774006 2.070753 4.521933 2.679463 3.855029 5.762075 3.088190 4.461516 5.372457 5.082257 5.110869 5.306176 4.038347 2.785601 6.299660 1.091621 6.572936 2.160068 7.404495 7.520929 4.344384 3.505556 4.006468 4.735699 4.685229 5.992739 5.611407 5.924161 7.002679 6.971771 6.415584 6.513516 1.788774 0.000000 8.368102 5.110975 6.430088 2.585147 6.013671 7.071119 5.466035 4.964953 5.556143 3.910382 6.118278 3.404120 2.135178 4.650262 5.273392 3.874086 7.196640 1.082880 7.244685 3.408230 2.168089 3.615732 4.777279 5.918921 8.284366 8.926891 9.074789 5.207659 10.226475 10.357505 10.876566 6.707190 4.957331 8.211358 6.959823 0.000000 5.727567 4.788595 3.358285 5.945039 2.030674 6.335612 7.175415 3.285276 5.830196 7.331182 7.475628 6.027939 6.390123 5.155465 3.677674 6.888718 2.162535 7.472694 1.089143 7.906428 8.164907 6.239867 5.694849 6.431438 7.200788 7.032459 8.434704 7.815767 8.158132 9.392877 9.268895 8.014216 6.949687 2.582333 2.501182 7.938600 0.000000 5.569020 5.317247 2.664656 5.825442 2.076004 6.735811 6.104586 2.752348 4.793966 7.000790 7.376330 5.195731 5.919613 4.228667 2.901271 5.822688 2.152818 7.037058 1.093995 6.955083 7.492967 6.122352 5.872198 6.574532 7.512220 7.139681 8.854523 7.515030 8.224759 9.750696 9.469941 6.937378 5.653293 2.488871 3.069588 7.717104 1.791045 0.000000 9.403971 7.755621 6.862430 5.253598 6.753939 9.448609 4.842763 5.505721 5.277041 5.946908 8.154104 3.402099 3.851220 4.654895 5.645181 2.147454 7.971082 3.399087 7.739717 1.083390 2.153813 6.063305 7.299400 8.240450 10.412231 10.510249 11.489988 7.068161 11.669903 12.562540 12.641904 6.083164 2.478702 8.786837 8.331564 4.308720 8.668479 7.598210 0.000000 9.846954 7.207479 7.521637 4.531028 7.059403 9.111618 5.830017 5.895097 6.202869 5.522010 7.890853 3.886350 3.377738 5.375725 6.235574 3.398062 8.465067 2.146404 8.288809 2.154946 1.083500 5.525971 6.811727 7.883902 10.230298 10.654228 11.128602 6.788881 11.901739 12.330795 12.682688 7.110066 4.297254 9.432052 8.515383 2.497042 9.086096 8.461438 2.486483 0.000000 4.861640 4.951226 7.084526 6.759290 8.575290 2.603028 7.910479 8.313449 7.480757 5.743160 3.656720 8.407928 7.964808 7.717231 7.619059 9.731205 7.154321 8.923106 8.468125 10.542258 10.179507 5.595267 4.538390 3.417237 2.131510 3.388224 1.083037 4.868489 3.879909 2.168192 3.407212 7.778686 10.229775 7.299464 6.332155 8.800649 8.755915 9.288680 11.574537 10.979215 0.000000 2.869570 6.832209 6.221634 8.401774 8.660340 4.563589 7.266258 8.446237 6.690753 7.194612 5.116290 8.782748 9.139226 7.499159 7.340147 9.841913 6.397853 10.437081 7.876457 11.065480 11.335305 7.240244 6.363067 5.213023 3.392026 2.144298 3.879744 6.189271 1.082604 3.405184 2.159783 6.568556 9.811695 5.858507 6.232980 10.827236 8.294475 8.215882 11.908252 12.351402 4.962375 0.000000 5.621493 7.177030 8.585801 8.954248 10.453775 4.544302 9.257268 10.217779 8.901575 7.629791 5.296787 10.280974 10.043770 9.410748 9.352631 11.532587 8.657464 11.074852 10.089599 12.452895 12.244537 7.697519 6.696595 5.400329 3.382093 3.866492 2.146342 6.513160 3.401751 1.083108 2.154595 8.766845 11.878662 8.520692 7.984153 11.054006 10.366954 10.789232 13.432674 13.085441 2.498588 4.302778 0.000000 5.127262 5.076148 5.747142 4.387654 7.612719 4.394536 3.621353 6.539073 4.130245 2.058757 2.061183 4.875608 4.717553 4.661511 5.625390 5.760367 6.835418 5.490958 7.921552 6.414425 6.297205 3.234138 3.732213 3.234186 4.688639 5.049503 5.260020 1.082994 5.885260 6.068529 6.344784 3.465387 6.207433 7.285352 6.589232 5.737081 8.769649 8.342187 7.259583 7.072755 5.382797 6.441361 6.740638 0.000000 4.877680 7.904319 8.233100 9.615106 10.478691 5.254945 8.976255 10.261152 8.568414 8.212450 5.861624 10.424657 10.521366 9.309935 9.228839 11.566964 8.345971 11.707657 9.836880 12.665730 12.731094 8.346024 7.393969 6.067878 3.857356 3.383816 3.397909 7.042131 2.143485 2.154450 1.083301 8.243454 11.687780 7.934657 7.936126 11.910575 10.166311 10.333863 13.565216 13.672640 4.309045 2.480052 2.487578 7.180350 0.000000 4.961541 6.836039 4.705562 6.055811 7.073187 6.563010 2.089803 6.001852 2.588678 4.820124 5.103815 4.654386 5.673401 3.825070 4.826693 4.882815 6.073743 6.697993 6.937050 6.038511 6.854336 5.435627 5.907220 5.713836 6.660637 6.039443 7.756140 4.626332 6.655835 8.247849 7.750514 1.092402 4.456360 6.166316 6.557523 7.549691 7.970183 6.746101 6.502086 7.811241 8.377773 6.502412 9.193208 4.472421 8.386041 0.000000 5.911759 7.025358 5.707245 5.786583 7.828108 6.792425 2.018811 6.591510 3.211362 4.175138 4.851880 4.565187 5.309941 4.232858 5.533904 4.711380 7.122112 6.086300 7.970240 5.566967 6.199365 5.142758 5.896130 5.720906 6.969593 6.644205 7.889945 4.008952 7.300144 8.452821 8.180875 1.089408 4.542031 7.403584 7.421649 6.843025 9.014140 7.917604 6.019527 7.034477 8.343732 7.345342 9.289163 3.539173 8.844408 1.789445 0.000000 4.177514 5.777379 4.588562 5.195025 7.001041 5.168630 2.088232 5.929889 2.583344 3.489461 3.428520 4.506356 5.136163 3.733700 4.736051 5.127993 5.890638 6.194977 6.969479 6.188644 6.659930 4.273986 4.661338 4.246525 5.245044 4.858529 6.225774 2.978871 5.556541 6.786801 6.487197 1.092413 5.077074 6.084643 6.077106 6.855784 7.940788 7.059928 6.863782 7.608516 6.765310 5.653615 7.681471 2.775876 7.205157 1.794866 1.788571 0.000000 C21H16ClFN4O5 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 0 442.69990319999965 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;8;9;10;11;3;4;5;6;7;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6792,1.1634,1.2664;.2362,.7174,-2.3659;-.5244,2.1755,.8339;-1.9966,-.6973,-1.7285;-2.1975,3.4816,-.9476;2.6405,-.0947,-1.4433;-1.6834,-1.3236,2.3584;-2.5289,2.2204,-.4265;-1.3237,-.0709,1.9102;-.7057,-2.2418,-.5456;1.6465,-1.9137,-.3588;-3.2063,-.3912,.3575;-3.1303,-.9262,-.9322;-2.0627,.3572,.9494;-1.7013,1.6851,.4049;-4.3809,-.592,1.0873;-.048,3.3408,.1138;-4.1867,-1.62,-1.5008;-1.2299,4.2267,-.1767;-5.4526,-1.2858,.5303;-5.3567,-1.7963,-.764;-.794,-1.1378,-1.2819;.33,-.4036,-1.6298;1.551,-.8328,-1.1236;3.8271,-.3017,-.7313;3.9971,.2674,.531;4.86,-1.0044,-1.3341;.5087,-2.5658,-.1095;5.2064,.1216,1.2029;6.0739,-1.1477,-.6655;6.2439,-.5878,.6002;-.6923,-1.8157,3.2795;-4.4511,-.188,2.09;.6768,3.8261,.7642;.4347,3.0018,-.8048;-4.0823,-2.0128,-2.5045;-.9557,5.0809,-.7942;-1.6996,4.5656,.7514;-6.3601,-1.4249,1.1053;-6.1878,-2.3364,-1.2017;4.697,-1.4303,-2.3164;5.3313,.5635,2.1833;6.8818,-1.6964,-1.1337;.5842,-3.4541,.5055;7.1856,-.6978,1.1243;-.6216,-1.1607,4.1509;-1.0472,-2.8015,3.5777;.2781,-1.8994,2.7847; 0.2349826 0.0967869 0.0880121 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= 808 RedAO= T EigKep= 1.12D-06 NBF= 808 NBsUse= 804 1.00D-06 EigRej= 9.62D-07 NBFU= 804 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= 824 824 824 824 824 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1965.37990802611 -1965.37990802623 -0.000000000114 -1965.37990803 2 1.958507801925e+03 -1.177276690068e+04 4.270046754723e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245292571 LenY= 4244586131 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. 14914 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= 740000000 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= 8.09D-14 1.00D-09 XBig12= 3.89D+02 6.32D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 8.09D-14 1.00D-09 XBig12= 7.75D+01 1.67D+00. 144 vectors produced by pass 2 Test12= 8.09D-14 1.00D-09 XBig12= 8.88D-01 4.79D-02. 144 vectors produced by pass 3 Test12= 8.09D-14 1.00D-09 XBig12= 7.80D-03 6.48D-03. 144 vectors produced by pass 4 Test12= 8.09D-14 1.00D-09 XBig12= 2.72D-05 3.88D-04. 142 vectors produced by pass 5 Test12= 8.09D-14 1.00D-09 XBig12= 4.98D-08 1.65D-05. 78 vectors produced by pass 6 Test12= 8.09D-14 1.00D-09 XBig12= 7.78D-11 5.70D-07. 3 vectors produced by pass 7 Test12= 8.09D-14 1.00D-09 XBig12= 1.16D-13 3.37D-08. 1 vectors produced by pass 8 Test12= 8.09D-14 1.00D-09 XBig12= 1.27D-16 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 944 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 444.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 522.562 2.015 396.677 25.224 -15.604 413.995 534.871 -7.630 422.109 32.137 -23.252 464.248 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT273234.200S Wed May 4 21:43:19 2022 -101.56531 -24.72020 -19.19965 -19.19465 -19.18588 -19.18382 -19.18053 -14.38722 -14.37229 -14.33885 -14.33731 -10.30837 -10.30603 -10.28884 -10.28611 -10.26142 -10.26004 -10.25637 -10.25001 -10.24491 -10.23417 -10.22871 -10.21398 -10.20796 -10.19439 -10.19186 -10.18992 -10.18831 -10.18777 -10.18719 -10.18652 -10.18252 -9.48017 -7.24477 -7.23500 -7.23454 -1.26003 -1.12788 -1.12573 -1.12061 -1.11422 -1.07587 -1.01067 -0.92023 -0.91663 -0.90330 -0.87923 -0.87183 -0.85218 -0.82266 -0.77980 -0.77688 -0.76173 -0.75886 -0.74903 -0.72634 -0.69770 -0.69167 -0.68116 -0.65371 -0.64103 -0.63125 -0.61363 -0.60140 -0.59198 -0.58293 -0.57660 -0.56227 -0.55363 -0.54619 -0.53503 -0.52618 -0.52220 -0.51223 -0.50444 -0.49376 -0.49284 -0.49002 -0.47950 -0.47352 -0.46901 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3.58866 3.61154 3.63647 3.64110 3.67680 3.70913 3.74920 3.77238 3.77475 3.80747 3.81177 3.82790 3.83450 3.84242 3.84431 3.88796 3.89685 3.95093 3.96645 3.97848 3.99987 4.01087 4.01374 4.02288 4.02895 4.03350 4.04530 4.05985 4.07243 4.08738 4.10970 4.12530 4.13973 4.15878 4.17570 4.20386 4.23653 4.29528 4.32104 4.37351 4.40723 4.44700 4.56502 4.67405 4.76147 4.82238 4.82859 4.84427 4.94116 5.06400 5.07373 5.10801 5.16295 5.20667 5.28965 5.37115 5.45554 5.46655 5.47292 5.48038 5.67172 5.80475 5.82282 5.82897 5.96142 6.41536 6.49433 6.80836 9.88175 23.52675 23.61653 23.67027 23.83419 23.87214 23.90455 23.91233 23.92259 23.93677 23.93974 23.94385 23.94964 23.96455 24.00377 24.03248 24.04025 24.07867 24.08016 24.10034 24.17487 24.18632 26.09383 26.37665 26.88987 35.57741 35.60687 35.64038 35.68496 49.91314 49.92876 49.94812 49.96230 49.98007 66.82487 215.89064 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 O O O O O N N N N C C 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 0.553317 -0.149966 0.078782 -0.014102 0.192007 0.059691 0.204411 -0.493056 -0.381050 0.003216 0.083363 0.593258 -0.572904 0.616357 -0.659499 -0.175326 0.049317 0.057243 -0.472340 -0.214059 -0.289754 -0.023832 -0.416251 -0.273220 -1.243689 0.797857 0.013493 -0.086951 -0.170759 -0.162885 -0.232281 -0.274301 0.172745 0.209875 0.223781 0.171429 0.212481 0.201682 0.172572 0.176999 0.177568 0.187905 0.178294 0.195828 0.177581 0.178558 0.186814 0.179804 -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 28 29 30 31 32 Cl F O O O O O N N N N C C C C C C C C C C C C C C C C C C C C C 0.553317 -0.149966 0.078782 -0.014102 0.192007 0.059691 0.204411 -0.493056 -0.381050 0.003216 0.083363 0.593258 -0.572904 0.616357 -0.659499 -0.002581 0.482973 0.228672 -0.058177 -0.041487 -0.112756 -0.023832 -0.416251 -0.273220 -1.243689 0.797857 0.191062 0.108877 0.017145 0.015409 -0.054699 0.270874 0.00000 2.10581903e+00 -3.79308143e-01 1.22082724e+00 5.22561594e+02 2.01500423e+00 3.96676554e+02 2.52240744e+01 -1.56039318e+01 4.13995063e+02 -15.8602 -5.4982 -0.0007 0.0010 0.0013 7.8965 22.0304 29.1639 35.0309 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 21.7272 28.2855 34.4986 36.7277 40.8533 50.3213 65.1037 67.2478 79.0118 89.1699 107.7886 112.3088 128.0667 148.6067 156.8053 165.9854 178.4406 184.3853 222.5375 226.8096 243.2862 263.9323 274.6457 285.6748 297.9159 315.6696 332.0949 347.6894 362.2349 391.3196 395.8249 432.2604 451.8302 463.2285 490.3909 502.3876 507.5533 520.3751 530.5959 561.7534 571.2902 577.5669 586.9988 602.9414 616.6951 628.7541 656.2618 684.3759 695.2029 711.1617 729.3882 741.7898 753.0110 772.2434 780.5318 786.8752 814.5793 819.7354 834.2666 838.9611 853.1496 878.2803 889.3657 898.3360 915.5095 933.1406 956.4986 967.3442 974.3271 987.9815 1006.0797 1008.2013 1013.3555 1042.4115 1045.4325 1048.1678 1057.6481 1064.1618 1075.5446 1101.9900 1122.4725 1125.7335 1140.8204 1172.4290 1177.2182 1179.8073 1187.2470 1212.0518 1213.7234 1254.5055 1255.4138 1263.2844 1283.9499 1289.2869 1291.4656 1296.8138 1303.9775 1317.7258 1319.1276 1323.2628 1365.0403 1394.3620 1410.6924 1443.9801 1460.8655 1464.3133 1466.2191 1472.2565 1475.9144 1479.5663 1486.4693 1490.4512 1503.4361 1511.5634 1605.7454 1609.2414 1618.2998 1619.0567 1622.1774 1627.7559 1643.0100 1651.6524 3034.7675 3051.9628 3077.0339 3112.4484 3140.1585 3148.0634 3151.3089 3180.7640 3185.3778 3190.0664 3195.6784 3199.2395 3203.9016 3206.4443 3207.5555 3209.0077 6.4665 6.0189 8.4805 6.8030 7.3221 6.7367 6.9491 5.5523 5.7863 4.4337 4.6741 6.8695 4.0370 5.1165 3.0630 2.1294 5.7345 2.7113 10.4050 6.7364 6.2690 7.2151 6.7675 5.0128 6.3253 3.4239 6.4085 4.4988 8.1914 8.1311 5.4591 6.5748 3.7256 3.8257 7.3824 7.1089 7.9659 6.2153 4.5859 4.5453 4.4961 3.8023 6.4065 7.4207 6.3157 7.4934 8.0799 6.9853 5.7527 5.1235 3.4855 5.4382 1.8691 2.1313 3.2376 3.1211 4.3724 3.8889 4.0865 5.1444 6.3432 1.6020 1.6687 7.3552 3.6160 4.1798 4.5532 1.3826 1.4098 1.4527 1.3157 1.3524 5.2897 4.2493 3.8295 4.1634 3.4752 3.3077 2.9460 4.7188 1.9410 1.8385 1.5082 1.2597 1.1147 1.1032 10.3996 2.5204 1.7837 2.4377 2.3611 1.5742 2.6191 2.1770 1.1589 2.1369 5.9303 3.3249 8.1874 5.2283 1.8625 1.8030 1.7668 11.4787 1.1182 1.9995 1.0632 2.2007 1.0982 2.3272 1.0567 1.1146 2.6790 2.8043 6.5944 7.4342 7.8381 10.1419 9.0578 6.9359 9.2673 8.5319 1.0298 1.0659 1.0617 1.1087 1.1021 1.1052 1.1082 1.0875 1.0878 1.0910 1.0910 1.0950 1.0945 1.0975 1.0932 1.0983 0.0018 0.0028 0.0059 0.0054 0.0072 0.0101 0.0174 0.0148 0.0213 0.0208 0.0320 0.0511 0.0390 0.0666 0.0444 0.0346 0.1076 0.0543 0.3036 0.2042 0.2186 0.2961 0.3008 0.2410 0.3308 0.2010 0.4164 0.3204 0.6333 0.7336 0.5039 0.7238 0.4481 0.4837 1.0460 1.0571 1.2091 0.9916 0.7607 0.8451 0.8646 0.7473 1.3006 1.5894 1.4152 1.7454 2.0503 1.9276 1.6381 1.5267 1.0925 1.7631 0.6244 0.7488 1.1621 1.1386 1.7094 1.5396 1.6757 2.1334 2.7203 0.7281 0.7777 3.4972 1.7857 2.1444 2.4543 0.7623 0.7885 0.8355 0.7847 0.8099 3.2004 2.7205 2.4659 2.6950 2.2904 2.2069 2.0079 3.3763 1.4409 1.3727 1.1565 1.0202 0.9102 0.9047 8.6367 2.1815 1.5482 2.2603 2.1925 1.4801 2.5439 2.1321 1.1389 2.1173 5.9412 3.4016 8.3940 5.3939 2.0447 2.0654 2.0716 14.1015 1.4060 2.5260 1.3466 2.8105 1.4095 3.0016 1.3757 1.4588 3.5678 3.7750 10.0180 11.3429 12.0942 15.6637 14.0433 10.8276 14.7396 13.7130 5.5877 5.8495 5.9224 6.3283 6.4031 6.4535 6.4844 6.4822 6.5028 6.5413 6.5642 6.6032 6.6194 6.6483 6.6265 6.6635 2.3178 6.9163 0.7003 0.2802 1.8580 1.8290 3.3189 3.2692 0.2075 2.1590 1.8620 6.6289 0.7827 0.6207 9.9547 0.4109 4.9100 9.2634 1.1851 2.8625 0.9333 1.4270 3.6809 0.2270 7.4487 4.2037 4.5852 27.6804 2.9963 2.9685 1.2000 29.7704 11.4758 4.0700 15.7604 5.2180 5.1086 12.1733 0.8365 18.5028 25.1595 3.9353 1.0152 4.3719 8.3961 11.2972 6.6967 42.4403 7.1821 18.4222 6.0840 8.6158 84.5212 24.1675 75.2912 53.6338 60.8553 113.9832 22.1972 24.2339 43.0856 7.4047 53.9981 14.0397 259.2648 58.8600 6.4590 5.0765 4.0639 7.7944 0.0526 6.2236 256.6551 181.2592 171.0519 115.0392 134.5409 163.1978 230.8626 101.2998 5.7135 131.2731 19.1683 1.1420 5.0623 0.1640 173.1615 202.8885 106.8543 134.1535 473.6009 77.5434 7.0638 122.6822 7.4500 422.0646 36.8702 19.2095 5.7518 12.2173 6.9133 41.5467 3.0891 622.7350 3.8587 446.7780 22.0324 107.0920 6.9698 17.8476 43.5859 9.0353 201.2075 117.4817 543.0240 195.3246 45.4369 143.1477 6.2256 179.5093 20.2297 15.3095 85.9528 39.0263 30.6484 40.4839 12.1418 16.1826 12.2636 0.5519 1.7974 7.0777 7.6303 11.0871 1.2419 4.0233 9.1784 3.3090 0.04 -0.08 0.17 -0.05 0.01 -0.01 0.06 -0.10 -0.06 -0.02 -0.04 -0.01 0.09 -0.05 -0.06 -0.05 0.11 0.07 -0.08 -0.01 0.03 0.04 -0.02 -0.02 -0.05 -0.02 0.02 0.00 0.02 0.04 -0.01 0.08 0.06 -0.03 -0.01 -0.01 -0.03 -0.02 -0.00 -0.02 -0.02 -0.00 0.03 -0.05 -0.02 -0.04 0.01 -0.02 0.12 -0.16 -0.12 -0.03 -0.01 -0.01 0.17 -0.09 -0.12 -0.04 0.02 -0.02 -0.04 0.01 -0.02 -0.02 0.00 0.02 -0.03 0.03 0.02 -0.03 0.07 0.05 -0.02 0.09 0.01 0.02 0.00 0.04 -0.03 0.16 -0.09 0.01 0.05 0.05 0.06 -0.02 -0.03 0.00 0.14 -0.16 0.05 0.05 -0.13 -0.11 -0.01 0.06 -0.04 0.02 -0.02 0.17 -0.18 -0.16 0.07 -0.22 -0.12 -0.03 -0.01 -0.00 0.21 -0.13 -0.16 0.22 -0.02 -0.11 -0.05 0.04 -0.03 -0.05 0.02 -0.02 -0.07 0.23 -0.12 0.09 -0.08 -0.00 -0.00 0.20 -0.24 0.02 0.06 0.06 0.08 0.04 -0.18 -0.11 0.00 0.05 -0.14 0.00 0.07 -0.10 -0.04 0.08 -0.04 0.03 -0.07 -0.01 -0.08 -0.04 -0.03 0.03 0.20 -0.00 -0.08 -0.01 0.19 -0.07 -0.08 -0.01 -0.05 -0.04 -0.07 -0.04 0.00 0.16 -0.07 -0.11 -0.02 -0.05 0.02 0.00 -0.03 0.05 0.00 -0.01 0.04 0.00 0.01 -0.02 -0.01 -0.02 -0.01 0.02 -0.03 -0.00 0.06 -0.03 0.02 -0.02 0.08 -0.03 0.02 0.05 0.27 -0.03 0.01 -0.00 0.02 -0.01 0.08 -0.04 0.11 -0.03 -0.05 0.08 -0.01 -0.00 -0.05 0.01 -0.01 -0.06 -0.01 -0.00 -0.04 0.00 -0.00 0.01 -0.04 -0.01 0.05 -0.05 0.02 0.02 -0.02 0.01 -0.01 0.06 -0.00 0.12 -0.06 0.03 0.09 -0.03 0.02 0.13 -0.05 -0.12 -0.06 0.05 -0.01 0.10 -0.04 -0.11 0.09 0.39 0.19 0.08 0.35 -0.04 -0.01 0.00 0.08 0.00 0.13 -0.15 -0.04 0.00 -0.06 0.17 -0.04 -0.07 0.11 -0.01 0.02 -0.01 -0.01 -0.01 0.15 -0.08 0.04 0.10 -0.02 0.01 0.01 0.09 0.03 0.19 -0.05 -0.14 -0.06 0.05 -0.16 -0.05 0.04 -0.10 -0.09 0.09 0.16 0.17 0.12 -0.08 0.03 0.04 -0.03 0.04 0.03 -0.05 -0.10 -0.07 0.05 -0.05 -0.11 -0.09 0.14 0.14 0.10 -0.05 -0.11 0.07 -0.07 -0.13 0.09 -0.04 -0.10 -0.01 -0.07 -0.08 -0.03 0.05 0.03 0.03 -0.02 -0.04 -0.03 -0.05 -0.03 0.06 -0.03 -0.07 0.03 -0.02 -0.06 0.05 0.02 0.01 -0.04 0.08 0.09 -0.06 -0.04 0.02 -0.07 0.01 -0.01 0.01 0.04 0.06 -0.04 0.01 0.06 -0.03 -0.05 -0.05 -0.06 0.02 0.02 -0.06 0.07 0.06 -0.06 0.05 0.08 0.05 0.05 0.06 -0.15 -0.05 0.04 -0.01 -0.02 -0.04 0.06 -0.05 0.01 -0.14 -0.16 -0.01 -0.03 -0.15 -0.03 0.10 -0.04 -0.10 0.09 0.05 -0.00 -0.13 0.12 0.15 0.06 0.12 0.13 -0.11 -0.06 0.03 -0.07 0.03 0.01 -0.18 -0.03 -0.06 0.02 0.08 0.09 -0.07 0.02 0.10 -0.24 -0.05 0.05 0.15 -0.04 -0.01 -0.21 -0.24 -0.04 0.01 -0.03 -0.06 -0.02 -0.23 -0.07 0.07 -0.05 -0.09 0.13 -0.05 -0.13 0.12 0.01 -0.08 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/fluoxastrobin_Z/wat #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 fluoxastrobin_Z CONF5 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 16 16 16 16 16 14 14 14 14 12 12 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 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 3 1 0 0 0 0 0 2 2 2 2 0 0 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 14.2400000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 840 A 808 A 808 1297 840 118 118 3578.8792928296 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 -0.0592002064 PCM SMD-Coulomb. 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AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;8;9;10;11;3;4;5;6;7;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6792,1.1634,1.2664;.2362,.7174,-2.3659;-.5244,2.1755,.8339;-1.9966,-.6973,-1.7285;-2.1975,3.4816,-.9476;2.6405,-.0947,-1.4433;-1.6834,-1.3236,2.3584;-2.5289,2.2204,-.4265;-1.3237,-.0709,1.9102;-.7057,-2.2418,-.5456;1.6465,-1.9137,-.3588;-3.2063,-.3912,.3575;-3.1303,-.9262,-.9322;-2.0627,.3572,.9494;-1.7013,1.6851,.4049;-4.3809,-.592,1.0873;-.048,3.3408,.1138;-4.1867,-1.62,-1.5008;-1.2299,4.2267,-.1767;-5.4526,-1.2858,.5303;-5.3567,-1.7963,-.764;-.794,-1.1378,-1.2819;.33,-.4036,-1.6298;1.551,-.8328,-1.1236;3.8271,-.3017,-.7313;3.9971,.2674,.531;4.86,-1.0044,-1.3341;.5087,-2.5658,-.1095;5.2064,.1216,1.2029;6.0739,-1.1477,-.6655;6.2439,-.5878,.6002;-.6923,-1.8157,3.2795;-4.4511,-.188,2.09;.6768,3.8261,.7642;.4347,3.0018,-.8048;-4.0823,-2.0128,-2.5045;-.9557,5.0809,-.7942;-1.6996,4.5656,.7514;-6.3601,-1.4249,1.1053;-6.1878,-2.3364,-1.2017;4.697,-1.4303,-2.3164;5.3313,.5635,2.1833;6.8818,-1.6964,-1.1337;.5842,-3.4541,.5055;7.1856,-.6978,1.1243;-.6216,-1.1607,4.1509;-1.0472,-2.8015,3.5777;.2781,-1.8994,2.7847; 0.2349826 0.0967869 0.0880121 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= 808 RedAO= T EigKep= 1.12D-06 NBF= 808 NBsUse= 804 1.00D-06 EigRej= 9.62D-07 NBFU= 804 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= 824 824 824 824 824 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1965.37990802647 -1965.37990802632 0.000000000147 -1965.37990803 2 1.958507802007e+03 -1.177276690064e+04 4.270046754602e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245292571 LenY= 4244586131 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. PT3003.500S Wed May 4 21:45:29 2022 -101.56531 -24.72020 -19.19965 -19.19465 -19.18588 -19.18382 -19.18053 -14.38722 -14.37229 -14.33885 -14.33731 -10.30837 -10.30603 -10.28884 -10.28611 -10.26142 -10.26004 -10.25637 -10.25001 -10.24491 -10.23417 -10.22871 -10.21398 -10.20796 -10.19439 -10.19186 -10.18992 -10.18831 -10.18777 -10.18719 -10.18652 -10.18252 -9.48017 -7.24477 -7.23500 -7.23454 -1.26003 -1.12788 -1.12573 -1.12061 -1.11422 -1.07587 -1.01067 -0.92023 -0.91663 -0.90330 -0.87923 -0.87183 -0.85218 -0.82266 -0.77980 -0.77688 -0.76173 -0.75886 -0.74903 -0.72634 -0.69770 -0.69167 -0.68116 -0.65371 -0.64103 -0.63125 -0.61363 -0.60140 -0.59198 -0.58293 -0.57660 -0.56227 -0.55363 -0.54619 -0.53503 -0.52618 -0.52220 -0.51223 -0.50444 -0.49376 -0.49284 -0.49002 -0.47950 -0.47352 -0.46901 -0.46093 -0.45221 -0.45038 -0.44791 -0.44569 -0.44333 -0.43600 -0.43467 -0.43026 -0.42001 -0.41771 -0.41575 -0.40069 -0.39692 -0.38963 -0.38462 -0.38449 -0.37757 -0.37032 -0.36893 -0.36075 -0.35692 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0.25951 0.26009 0.26235 0.26504 0.26893 0.27015 0.27108 0.27429 0.27496 0.27786 0.28118 0.28193 0.28803 0.29052 0.29471 0.29620 0.29861 0.30149 0.30467 0.30656 0.30986 0.31255 0.31660 0.31825 0.32134 0.32138 0.32746 0.32837 0.33270 0.33572 0.33928 0.33942 0.34396 0.34612 0.34852 0.35116 0.35423 0.35620 0.35935 0.36133 0.36357 0.36688 0.37052 0.37200 0.37545 0.38190 0.38612 0.39080 0.39556 0.39818 0.40212 0.40869 0.41461 0.41986 0.42183 0.42825 0.43254 0.43685 0.44159 0.44312 0.44841 0.45017 0.45794 0.45938 0.46972 0.47237 0.47629 0.47921 0.48410 0.49222 0.49574 0.50250 0.50497 0.51721 0.52256 0.52823 0.53080 0.53235 0.53947 0.54106 0.54818 0.54908 0.55123 0.55394 0.55621 0.55964 0.56619 0.56983 0.57428 0.57897 0.58011 0.58498 0.58618 0.58992 0.59674 0.59798 0.60102 0.60489 0.61030 0.61903 0.62239 0.62853 0.63182 0.64225 0.64426 0.65148 0.66213 0.66374 0.66753 0.67157 0.67915 0.68258 0.68479 0.68833 0.69180 0.69581 0.69904 0.70345 0.70599 0.70765 0.71139 0.71586 0.71791 0.72572 0.72807 0.72928 0.73535 0.73865 0.74263 0.75131 0.75487 0.76144 0.76563 0.76736 0.77049 0.77771 0.78784 0.79023 0.79888 0.80728 0.80944 0.81058 0.81965 0.82344 0.82674 0.83393 0.83702 0.84272 0.84331 0.85058 0.85134 0.85653 0.86127 0.86811 0.87634 0.87976 0.88253 0.89421 0.90104 0.90269 0.90712 0.91339 0.92230 0.92600 0.92958 0.93553 0.93891 0.95604 0.95917 0.96334 0.96590 0.97561 0.98037 0.98168 0.99495 1.00336 1.00513 1.01064 1.01396 1.01765 1.01905 1.02855 1.03152 1.03773 1.04222 1.04785 1.05197 1.05404 1.06015 1.06628 1.07141 1.07876 1.08591 1.09062 1.09442 1.09885 1.10963 1.11160 1.11727 1.12312 1.12993 1.13665 1.14442 1.14777 1.16111 1.16557 1.17204 1.18122 1.18787 1.18962 1.19385 1.20152 1.21029 1.21756 1.22717 1.23724 1.24943 1.26511 1.26982 1.28060 1.28642 1.30115 1.30525 1.31837 1.32338 1.32718 1.34173 1.34762 1.35184 1.37027 1.37842 1.39040 1.39639 1.40863 1.41355 1.42206 1.43767 1.44164 1.45024 1.45995 1.46407 1.47000 1.48132 1.48827 1.49205 1.50220 1.50558 1.51215 1.51503 1.51721 1.52380 1.53357 1.54057 1.54393 1.55791 1.56436 1.56594 1.57266 1.57632 1.58015 1.58520 1.58795 1.59442 1.60058 1.60447 1.60946 1.61197 1.61992 1.62951 1.63902 1.64539 1.64952 1.65495 1.66314 1.66665 1.67424 1.68096 1.68207 1.68470 1.69496 1.70181 1.70789 1.71594 1.71982 1.73012 1.74177 1.74510 1.74789 1.75192 1.75828 1.76381 1.76661 1.78200 1.78500 1.78696 1.79462 1.80481 1.81349 1.83248 1.84299 1.84808 1.85510 1.86427 1.87422 1.88627 1.89277 1.90059 1.90651 1.90987 1.91504 1.92029 1.92066 1.93252 1.93866 1.94214 1.95142 1.95570 1.95920 1.96302 1.97146 1.97815 1.97978 1.98876 1.99159 2.00351 2.01940 2.02267 2.02752 2.03364 2.03828 2.04445 2.04775 2.05848 2.06446 2.07404 2.08712 2.09441 2.13670 2.14456 2.15128 2.16676 2.17398 2.18466 2.19820 2.20243 2.21453 2.22338 2.22767 2.23756 2.24797 2.25486 2.27100 2.28204 2.29757 2.30093 2.30367 2.31937 2.32623 2.32833 2.33584 2.34745 2.36196 2.37241 2.38778 2.40281 2.41152 2.42288 2.42681 2.43297 2.45626 2.47077 2.48543 2.48925 2.50040 2.50295 2.51606 2.52801 2.54444 2.55460 2.56015 2.57290 2.58247 2.59148 2.59524 2.61180 2.61504 2.63401 2.65178 2.66672 2.67547 2.67658 2.68894 2.69476 2.70065 2.70910 2.71459 2.72851 2.73055 2.73880 2.74333 2.75305 2.75907 2.76298 2.77168 2.77812 2.78253 2.78344 2.78805 2.79871 2.80779 2.80956 2.81087 2.81663 2.82752 2.83062 2.83818 2.84366 2.85331 2.85533 2.86410 2.86774 2.87866 2.88907 2.89190 2.89747 2.90066 2.90684 2.91527 2.93299 2.94456 2.96988 2.98526 2.99693 3.01258 3.02086 3.04195 3.04582 3.05693 3.06584 3.07922 3.09209 3.09639 3.10607 3.11067 3.11994 3.13279 3.14772 3.15233 3.16129 3.16780 3.17277 3.19692 3.22040 3.22498 3.23214 3.24134 3.27078 3.28836 3.30648 3.32064 3.33588 3.34331 3.35179 3.35586 3.37948 3.38953 3.40863 3.41973 3.42588 3.46103 3.47086 3.52569 3.53284 3.55259 3.55526 3.58866 3.61154 3.63647 3.64110 3.67680 3.70913 3.74920 3.77238 3.77475 3.80747 3.81177 3.82790 3.83450 3.84242 3.84431 3.88796 3.89685 3.95093 3.96645 3.97848 3.99987 4.01087 4.01374 4.02288 4.02895 4.03350 4.04530 4.05985 4.07243 4.08738 4.10970 4.12530 4.13973 4.15878 4.17570 4.20386 4.23653 4.29528 4.32104 4.37351 4.40723 4.44700 4.56502 4.67405 4.76147 4.82238 4.82859 4.84427 4.94116 5.06400 5.07373 5.10801 5.16295 5.20667 5.28965 5.37115 5.45554 5.46655 5.47292 5.48038 5.67172 5.80475 5.82282 5.82897 5.96142 6.41536 6.49433 6.80836 9.88175 23.52675 23.61653 23.67027 23.83419 23.87214 23.90455 23.91233 23.92259 23.93677 23.93974 23.94385 23.94964 23.96455 24.00377 24.03248 24.04025 24.07867 24.08016 24.10034 24.17487 24.18632 26.09383 26.37665 26.88987 35.57741 35.60687 35.64038 35.68496 49.91314 49.92876 49.94812 49.96230 49.98007 66.82487 215.89064 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 O O O O O N N N N C C 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 0.553317 -0.149966 0.078782 -0.014102 0.192007 0.059691 0.204411 -0.493056 -0.381050 0.003216 0.083363 0.593258 -0.572904 0.616357 -0.659499 -0.175326 0.049317 0.057243 -0.472340 -0.214059 -0.289754 -0.023832 -0.416251 -0.273220 -1.243689 0.797857 0.013493 -0.086951 -0.170759 -0.162885 -0.232281 -0.274301 0.172745 0.209875 0.223781 0.171429 0.212481 0.201682 0.172572 0.176999 0.177568 0.187905 0.178294 0.195828 0.177581 0.178558 0.186814 0.179804 -0.00000 5.3525 -0.9641 3.1030 6.2616 -155.2012 -168.9648 -181.6040 6.5226 -5.5881 6.8072 13.3888 -0.3748 -13.0140 6.5226 -5.5881 6.8072 131.8035 121.7449 29.7016 15.3518 -108.2658 27.4332 10.6126 -34.9889 18.6244 -13.5512 -9449.9785 -3020.6748 -2020.4851 98.5394 26.7545 5.1285 -17.7508 -18.4695 -41.6187 -2606.2190 -2125.4849 -894.5900 214.3583 -46.4862 26.4329 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-325 APULGAR 2022-05-04T00:00:00.000 0 Wavefunction fluoxastrobin_Z CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1965.379908 RMSD=5.091e-10 Dipole=2.0676611,-0.4659559,1.2555598 Quadrupole=10.0702939,-1.1753255,-8.8949684,5.1424661,-3.0754742,5.9935223 PG=C01 [X(C21H16Cl1F1N4O5)] 0 2.6367982014 1.0896760968 1.4958854542 0 0.329321994 0.9560535392 -2.2481808459 0 -0.5652968131 2.0980295265 1.04406783 0 -1.9017304493 -0.5397966517 -1.8268377245 0 -2.1956456196 3.5445441261 -0.6672997517 0 2.7124881403 0.0909824196 -1.319006135 0 -1.7214828939 -1.5428413593 2.1923972493 0 -2.5250526642 2.2359676737 -0.2784407905 0 -1.3661265678 -0.2492825201 1.8763954923 0 -0.628689421 -2.1723208189 -0.7473161299 0 1.7101220286 -1.8339500462 -0.4456332854 0 -3.188185639 -0.4458403067 0.2334109152 0 -3.0588096616 -0.8565080264 -1.0970126162 0 -2.0778816112 0.2579361037 0.9335482256 0 -1.7186005777 1.635422969 0.528829455 0 -4.3841448529 -0.7288395901 0.8982265532 0 -0.0824725169 3.3314858163 0.4535189849 0 -4.0835967323 -1.5070049349 -1.7657173848 0 -1.2674041032 4.2260095002 0.2043048604 0 -5.4246882165 -1.3805668846 0.2404805329 0 -5.2757110343 -1.7661213594 -1.0913962354 0 -0.7086093465 -1.0052799836 -1.3800800179 0 0.415050446 -0.2278451684 -1.6170152227 0 1.624317457 -0.6873467424 -1.109155146 0 3.8766736771 -0.1671881896 -0.5868393984 0 3.993489828 0.2830672976 0.7283284092 0 4.9409512495 -0.7972999032 -1.2148184577 0 0.5747400065 -2.5207417247 -0.2995921682 0 5.1808289414 0.0898770246 1.4270753891 0 6.132837232 -0.9875991343 -0.5190084148 0 6.2497528001 -0.5468737229 0.7987152889 0 -0.7554380879 -2.1067779409 3.0988839466 0 -4.4956818165 -0.421551082 1.93105183 0 0.6114696226 3.7626323404 1.1722120535 0 0.4372890389 3.0862525156 -0.4745674168 0 -3.9380749188 -1.8025482006 -2.7972726856 0 -0.9852388315 5.1377336913 -0.3204571855 0 -1.7744205203 4.4705280374 1.1423725372 0 -6.3494739427 -1.5842741413 0.7667956562 0 -6.0823764778 -2.2730761155 -1.6074006327 0 4.8190808198 -1.131194073 -2.2378685902 0 5.2644664878 0.4394684029 2.4482615406 0 6.9651880076 -1.4799240752 -1.0067898589 0 0.642721437 -3.4617487051 0.2321590995 0 7.1741715308 -0.6938461774 1.3440502927 0 -0.7255129023 -1.535606645 4.0295878337 0 -1.1050196161 -3.1205840896 3.2907135192 0 0.2327582512 -2.131681545 2.6338962183 Gaussian 16 4-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C21H16ClFN4O5)] 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 0 442.69990319999965 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;8;9;10;11;3;4;5;6;7;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6368,1.0897,1.4959;.3293,.9561,-2.2482;-.5653,2.098,1.0441;-1.9017,-.5398,-1.8268;-2.1956,3.5445,-.6673;2.7125,.091,-1.319;-1.7215,-1.5428,2.1924;-2.5251,2.236,-.2784;-1.3661,-.2493,1.8764;-.6287,-2.1723,-.7473;1.7101,-1.8339,-.4456;-3.1882,-.4458,.2334;-3.0588,-.8565,-1.097;-2.0779,.2579,.9335;-1.7186,1.6354,.5288;-4.3841,-.7288,.8982;-.0825,3.3315,.4535;-4.0836,-1.507,-1.7657;-1.2674,4.226,.2043;-5.4247,-1.3806,.2405;-5.2757,-1.7661,-1.0914;-.7086,-1.0053,-1.3801;.415,-.2278,-1.617;1.6243,-.6873,-1.1092;3.8767,-.1672,-.5868;3.9935,.2831,.7283;4.941,-.7973,-1.2148;.5747,-2.5207,-.2996;5.1808,.0899,1.4271;6.1328,-.9876,-.519;6.2498,-.5469,.7987;-.7554,-2.1068,3.0989;-4.4957,-.4216,1.9311;.6115,3.7626,1.1722;.4373,3.0863,-.4746;-3.9381,-1.8025,-2.7973;-.9852,5.1377,-.3205;-1.7744,4.4705,1.1424;-6.3495,-1.5843,.7668;-6.0824,-2.2731,-1.6074;4.8191,-1.1312,-2.2379;5.2645,.4395,2.4483;6.9652,-1.4799,-1.0068;.6427,-3.4617,.2322;7.1742,-.6938,1.344;-.7255,-1.5356,4.0296;-1.105,-3.1206,3.2907;.2328,-2.1317,2.6339; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/fluoxastrobin_Z/wat #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 fluoxastrobin_Z CONF5 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 16 16 16 16 16 14 14 14 14 12 12 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 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 3 1 0 0 0 0 0 2 2 2 2 0 0 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 14.2400000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 840 A 808 A 808 1297 840 118 118 3578.8792928296 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 -0.0592002064 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.400038 0.000000 3.387378 3.597687 0.000000 5.856101 2.718951 4.121442 0.000000 5.835946 3.946509 2.771141 4.255908 0.000000 2.987764 2.700221 4.511788 4.684740 6.036687 0.000000 5.139055 5.492632 3.988906 4.146425 5.855270 5.887226 0.000000 5.577358 3.696689 2.368269 3.238971 1.404312 5.754613 4.585866 0.000000 4.238043 4.619471 2.616099 3.753026 4.642371 5.192444 1.378198 3.487535 0.000000 5.131860 3.599598 4.631303 2.334767 5.928263 4.075885 3.198806 4.821726 3.335529 0.000000 3.629850 3.597208 4.780921 4.077749 6.650741 2.339419 4.338186 5.876129 4.167289 2.382341 0.000000 6.154843 4.527302 3.742724 2.430724 4.209464 6.125041 2.681838 2.809596 2.461287 3.239380 5.136280 0.000000 6.553679 4.011235 4.419403 1.404202 4.505437 5.852768 3.616589 3.243202 3.474918 2.785522 4.911456 1.398361 0.000000 4.820396 4.050358 2.384548 2.878739 3.657646 5.296179 2.225875 2.362517 1.285623 3.291141 4.541707 1.489385 2.515429 0.000000 4.494723 3.516719 1.345208 3.211586 2.302833 5.043247 3.587315 1.289459 2.343563 4.161174 4.974160 2.564880 3.263318 1.479983 0.000000 7.277214 5.912319 4.753531 3.691083 5.049971 7.480002 3.070382 3.691998 3.208617 4.346826 6.337769 1.397278 2.398706 2.508749 3.582083 0.000000 3.675142 3.620972 1.450270 4.847324 2.401485 4.631902 5.428547 2.775270 4.061311 5.659704 5.541083 4.895109 5.366752 3.695780 2.357799 5.931980 0.000000 7.908509 5.076739 5.767981 2.387419 5.503547 6.995705 4.609505 4.318668 4.715029 3.662809 5.951193 2.433998 1.385821 3.797887 4.553351 2.791499 6.659204 0.000000 5.171805 4.388261 2.393001 5.219274 1.444203 5.937884 6.118688 2.403121 4.778480 6.500167 6.783155 5.051379 5.543875 4.115128 2.649534 5.894585 1.505438 6.684264 0.000000 8.524418 6.690431 6.029931 4.170363 5.958817 8.414933 4.189277 4.664385 4.519728 4.960264 7.182049 2.423986 2.767834 3.790270 4.786901 1.392878 7.126577 2.416473 6.979829 0.000000 8.800989 6.337569 6.455995 3.664491 6.153847 8.204387 4.844140 4.923793 5.137454 4.677414 7.015944 2.802859 2.396264 4.292240 5.181570 2.414424 7.439226 1.393911 7.324684 1.394540 0.000000 4.883827 2.382799 3.940503 1.356394 4.839445 3.592969 3.751997 3.875405 3.407124 1.329948 2.722158 3.010751 2.371856 2.970437 3.411353 4.333205 4.749913 3.433800 5.494444 5.000846 4.639034 0.000000 4.045019 1.344372 3.667715 2.347086 4.684935 2.338521 4.561317 4.062802 3.921348 2.372078 2.372534 4.056465 3.568378 3.599454 3.553714 5.441481 4.147708 4.679336 5.097517 6.235512 5.918390 1.386778 0.000000 3.311973 2.382259 4.145974 3.601368 5.718064 1.354234 4.777709 5.143260 4.248314 2.722520 1.327525 5.002099 4.686197 4.332721 4.387864 6.335055 4.637467 5.803723 5.850496 7.210447 6.983872 2.370027 1.389745 0.000000 2.730337 4.074976 5.246158 5.921688 7.117337 1.399303 6.399682 6.844879 5.793205 4.934025 2.737148 7.117773 6.988302 6.160279 5.983412 8.412015 5.384970 8.157865 6.810847 9.416585 9.304693 4.728261 3.612171 2.369913 0.000000 1.755099 4.768505 4.916942 6.477623 7.133751 2.422693 6.175626 6.878866 5.506990 5.437922 3.327719 7.235517 7.373292 6.074891 5.873384 8.440236 5.097239 8.640830 6.595332 9.576416 9.665850 5.311776 4.308932 3.151353 1.395006 0.000000 4.027122 5.040755 6.618479 6.874821 8.371523 2.401239 7.520172 8.112874 7.045222 5.755879 3.479159 8.264609 8.000847 7.415728 7.301238 9.561750 6.713048 9.069159 8.111179 10.483538 10.263237 5.655803 4.579281 3.320138 1.387114 2.416753 0.000000 4.528901 3.993161 4.943496 3.519876 6.678169 3.525660 3.526888 5.677627 3.696135 1.330450 1.334954 4.330002 4.075320 4.034611 4.818651 5.407053 5.936975 4.987714 7.011851 6.130646 5.951822 2.260766 2.649241 2.262375 4.065033 4.539363 4.782436 0.000000 2.734305 6.147755 6.098962 7.819660 8.410322 3.692380 7.133961 8.178943 6.571114 6.602728 4.387933 8.470669 8.669389 7.277410 7.127250 9.614505 6.257650 9.928421 7.757736 10.772521 10.914516 6.615510 5.663928 4.436814 2.413039 1.391166 2.797182 5.568911 0.000000 4.538409 6.359922 7.538522 8.152621 9.482929 3.674523 8.327686 9.241662 7.906803 6.868328 4.503566 9.367022 9.210735 8.430728 8.344057 10.615198 7.630883 10.305318 9.081215 11.589117 11.449397 6.895444 5.871621 4.556882 2.401656 2.783388 1.393183 5.769845 2.419611 0.000000 4.027131 6.825970 7.314411 8.563893 9.498087 4.171792 8.153214 9.268316 7.697504 7.235002 4.879879 9.455393 9.504683 8.367520 8.266191 10.635920 7.433566 10.690008 8.924202 11.717476 11.742887 7.305894 6.323076 5.005432 2.774063 2.405094 2.414538 6.108044 1.393875 1.394383 0.000000 4.928914 6.256896 4.683890 5.294540 6.942318 6.031121 1.439787 5.779040 2.306016 3.848846 4.326318 4.109490 4.947145 3.468344 4.640790 4.461964 6.084862 5.924586 6.981754 5.522658 6.173116 4.612657 5.209620 5.038414 6.229207 5.820929 7.264407 3.672925 6.546717 7.860664 7.536364 0.000000 7.303797 6.530271 4.752152 4.567746 5.269868 7.923590 3.003627 3.978397 3.134770 5.019211 6.793784 2.142923 3.379787 2.702309 3.729551 1.083326 5.978696 3.874807 5.916355 2.154251 3.398751 5.064213 6.061484 6.838706 8.746474 8.602852 9.954282 5.923812 9.703113 10.921933 10.805659 4.265354 0.000000 3.369186 4.433461 2.042573 5.815614 3.363222 4.909324 5.884853 3.777945 4.527938 6.359737 5.928423 5.747171 6.321138 4.424078 3.219967 6.723433 1.088101 7.644878 2.163730 7.984724 8.387487 5.566848 4.872605 5.102236 5.403638 4.872624 6.725720 6.453553 5.867975 7.477327 7.106446 6.326964 6.645767 0.000000 3.564666 2.774006 2.070753 4.521933 2.679463 3.855029 5.762075 3.088190 4.461516 5.372457 5.082257 5.110869 5.306176 4.038347 2.785601 6.299660 1.091621 6.572936 2.160068 7.404495 7.520929 4.344384 3.505556 4.006468 4.735699 4.685229 5.992739 5.611407 5.924161 7.002679 6.971771 6.415584 6.513516 1.788774 0.000000 8.368102 5.110975 6.430088 2.585147 6.013671 7.071119 5.466035 4.964953 5.556143 3.910382 6.118278 3.404120 2.135178 4.650262 5.273392 3.874086 7.196640 1.082880 7.244685 3.408230 2.168089 3.615732 4.777279 5.918921 8.284366 8.926891 9.074789 5.207659 10.226475 10.357505 10.876566 6.707190 4.957331 8.211358 6.959823 0.000000 5.727567 4.788595 3.358285 5.945039 2.030674 6.335612 7.175415 3.285276 5.830196 7.331182 7.475628 6.027939 6.390123 5.155465 3.677674 6.888718 2.162535 7.472694 1.089143 7.906428 8.164907 6.239867 5.694849 6.431438 7.200788 7.032459 8.434704 7.815767 8.158132 9.392877 9.268895 8.014216 6.949687 2.582333 2.501182 7.938600 0.000000 5.569020 5.317247 2.664656 5.825442 2.076004 6.735811 6.104586 2.752348 4.793966 7.000790 7.376330 5.195731 5.919613 4.228667 2.901271 5.822688 2.152818 7.037058 1.093995 6.955083 7.492967 6.122352 5.872198 6.574532 7.512220 7.139681 8.854523 7.515030 8.224759 9.750696 9.469941 6.937378 5.653293 2.488871 3.069588 7.717104 1.791045 0.000000 9.403971 7.755621 6.862430 5.253598 6.753939 9.448609 4.842763 5.505721 5.277041 5.946908 8.154104 3.402099 3.851220 4.654895 5.645181 2.147454 7.971082 3.399087 7.739717 1.083390 2.153813 6.063305 7.299400 8.240450 10.412231 10.510249 11.489988 7.068161 11.669903 12.562540 12.641904 6.083164 2.478702 8.786837 8.331564 4.308720 8.668479 7.598210 0.000000 9.846954 7.207479 7.521637 4.531028 7.059403 9.111618 5.830017 5.895097 6.202869 5.522010 7.890853 3.886350 3.377738 5.375725 6.235574 3.398062 8.465067 2.146404 8.288809 2.154946 1.083500 5.525971 6.811727 7.883902 10.230298 10.654228 11.128602 6.788881 11.901739 12.330795 12.682688 7.110066 4.297254 9.432052 8.515383 2.497042 9.086096 8.461438 2.486483 0.000000 4.861640 4.951226 7.084526 6.759290 8.575290 2.603028 7.910479 8.313449 7.480757 5.743160 3.656720 8.407928 7.964808 7.717231 7.619059 9.731205 7.154321 8.923106 8.468125 10.542258 10.179507 5.595267 4.538390 3.417237 2.131510 3.388224 1.083037 4.868489 3.879909 2.168192 3.407212 7.778686 10.229775 7.299464 6.332155 8.800649 8.755915 9.288680 11.574537 10.979215 0.000000 2.869570 6.832209 6.221634 8.401774 8.660340 4.563589 7.266258 8.446237 6.690753 7.194612 5.116290 8.782748 9.139226 7.499159 7.340147 9.841913 6.397853 10.437081 7.876457 11.065480 11.335305 7.240244 6.363067 5.213023 3.392026 2.144298 3.879744 6.189271 1.082604 3.405184 2.159783 6.568556 9.811695 5.858507 6.232980 10.827236 8.294475 8.215882 11.908252 12.351402 4.962375 0.000000 5.621493 7.177030 8.585801 8.954248 10.453775 4.544302 9.257268 10.217779 8.901575 7.629791 5.296787 10.280974 10.043770 9.410748 9.352631 11.532587 8.657464 11.074852 10.089599 12.452895 12.244537 7.697519 6.696595 5.400329 3.382093 3.866492 2.146342 6.513160 3.401751 1.083108 2.154595 8.766845 11.878662 8.520692 7.984153 11.054006 10.366954 10.789232 13.432674 13.085441 2.498588 4.302778 0.000000 5.127262 5.076148 5.747142 4.387654 7.612719 4.394536 3.621353 6.539073 4.130245 2.058757 2.061183 4.875608 4.717553 4.661511 5.625390 5.760367 6.835418 5.490958 7.921552 6.414425 6.297205 3.234138 3.732213 3.234186 4.688639 5.049503 5.260020 1.082994 5.885260 6.068529 6.344784 3.465387 6.207433 7.285352 6.589232 5.737081 8.769649 8.342187 7.259583 7.072755 5.382797 6.441361 6.740638 0.000000 4.877680 7.904319 8.233100 9.615106 10.478691 5.254945 8.976255 10.261152 8.568414 8.212450 5.861624 10.424657 10.521366 9.309935 9.228839 11.566964 8.345971 11.707657 9.836880 12.665730 12.731094 8.346024 7.393969 6.067878 3.857356 3.383816 3.397909 7.042131 2.143485 2.154450 1.083301 8.243454 11.687780 7.934657 7.936126 11.910575 10.166311 10.333863 13.565216 13.672640 4.309045 2.480052 2.487578 7.180350 0.000000 4.961541 6.836039 4.705562 6.055811 7.073187 6.563010 2.089803 6.001852 2.588678 4.820124 5.103815 4.654386 5.673401 3.825070 4.826693 4.882815 6.073743 6.697993 6.937050 6.038511 6.854336 5.435627 5.907220 5.713836 6.660637 6.039443 7.756140 4.626332 6.655835 8.247849 7.750514 1.092402 4.456360 6.166316 6.557523 7.549691 7.970183 6.746101 6.502086 7.811241 8.377773 6.502412 9.193208 4.472421 8.386041 0.000000 5.911759 7.025358 5.707245 5.786583 7.828108 6.792425 2.018811 6.591510 3.211362 4.175138 4.851880 4.565187 5.309941 4.232858 5.533904 4.711380 7.122112 6.086300 7.970240 5.566967 6.199365 5.142758 5.896130 5.720906 6.969593 6.644205 7.889945 4.008952 7.300144 8.452821 8.180875 1.089408 4.542031 7.403584 7.421649 6.843025 9.014140 7.917604 6.019527 7.034477 8.343732 7.345342 9.289163 3.539173 8.844408 1.789445 0.000000 4.177514 5.777379 4.588562 5.195025 7.001041 5.168630 2.088232 5.929889 2.583344 3.489461 3.428520 4.506356 5.136163 3.733700 4.736051 5.127993 5.890638 6.194977 6.969479 6.188644 6.659930 4.273986 4.661338 4.246525 5.245044 4.858529 6.225774 2.978871 5.556541 6.786801 6.487197 1.092413 5.077074 6.084643 6.077106 6.855784 7.940788 7.059928 6.863782 7.608516 6.765310 5.653615 7.681471 2.775876 7.205157 1.794866 1.788571 0.000000 C21H16ClFN4O5 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 0 442.69990319999965 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;8;9;10;11;3;4;5;6;7;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6792,1.1634,1.2664;.2362,.7174,-2.3659;-.5244,2.1755,.8339;-1.9966,-.6973,-1.7285;-2.1975,3.4816,-.9476;2.6405,-.0947,-1.4433;-1.6834,-1.3236,2.3584;-2.5289,2.2204,-.4265;-1.3237,-.0709,1.9102;-.7057,-2.2418,-.5456;1.6465,-1.9137,-.3588;-3.2063,-.3912,.3575;-3.1303,-.9262,-.9322;-2.0627,.3572,.9494;-1.7013,1.6851,.4049;-4.3809,-.592,1.0873;-.048,3.3408,.1138;-4.1867,-1.62,-1.5008;-1.2299,4.2267,-.1767;-5.4526,-1.2858,.5303;-5.3567,-1.7963,-.764;-.794,-1.1378,-1.2819;.33,-.4036,-1.6298;1.551,-.8328,-1.1236;3.8271,-.3017,-.7313;3.9971,.2674,.531;4.86,-1.0044,-1.3341;.5087,-2.5658,-.1095;5.2064,.1216,1.2029;6.0739,-1.1477,-.6655;6.2439,-.5878,.6002;-.6923,-1.8157,3.2795;-4.4511,-.188,2.09;.6768,3.8261,.7642;.4347,3.0018,-.8048;-4.0823,-2.0128,-2.5045;-.9557,5.0809,-.7942;-1.6996,4.5656,.7514;-6.3601,-1.4249,1.1053;-6.1878,-2.3364,-1.2017;4.697,-1.4303,-2.3164;5.3313,.5635,2.1833;6.8818,-1.6964,-1.1337;.5842,-3.4541,.5055;7.1856,-.6978,1.1243;-.6216,-1.1607,4.1509;-1.0472,-2.8015,3.5777;.2781,-1.8994,2.7847; 0.2349826 0.0967869 0.0880121 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= 808 RedAO= T EigKep= 1.12D-06 NBF= 808 NBsUse= 804 1.00D-06 EigRej= 9.62D-07 NBFU= 804 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= 824 824 824 824 824 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1965.37990802647 -1965.37990802638 0.000000000095 -1965.37990803 2 1.958507802007e+03 -1.177276690064e+04 4.270046754601e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245292571 LenY= 4244586131 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.3945 282.13 0.0289 0.000 115 119 0.12385 117 119 0.66923 118 119 0.15072 -1965.21841206 2 Singlet-A 4.5283 273.80 0.2073 0.000 117 119 -0.15815 118 119 0.65493 118 120 0.13352 3 Singlet-A 4.6863 264.57 0.0084 0.000 114 119 0.11525 115 119 0.63951 116 119 0.18683 117 119 -0.11262 4 Singlet-A 4.7882 258.94 0.0063 0.000 113 119 -0.11066 114 119 -0.10521 115 119 -0.14312 116 119 0.63778 118 121 -0.15420 5 Singlet-A 4.8178 257.35 0.0277 0.000 116 119 0.16408 118 120 0.30881 118 121 0.59399 6 Singlet-A 4.8615 255.03 0.0205 0.000 118 119 -0.10582 118 120 0.59947 118 121 -0.32350 7 Singlet-A 4.9303 251.47 0.0174 0.000 110 119 0.13931 113 119 0.48818 114 119 0.38056 115 119 -0.12885 116 119 0.12403 117 120 -0.17125 8 Singlet-A 5.0159 247.18 0.0785 0.000 111 121 0.10587 117 121 0.66031 9 Singlet-A 5.0460 245.71 0.0746 0.000 110 119 0.22727 111 120 0.13893 112 119 0.11850 113 119 0.12186 115 121 0.11848 116 120 0.18912 117 120 0.50965 117 122 -0.11296 10 Singlet-A 5.0782 244.15 0.0158 0.000 110 119 -0.15721 112 119 -0.10202 114 122 -0.11457 114 123 -0.15102 114 124 -0.10190 116 120 0.39720 116 121 -0.35963 116 122 0.14334 116 124 -0.15254 117 120 -0.14066 PT108751.700S Wed May 4 23:01:11 2022 -101.56531 -24.72020 -19.19965 -19.19465 -19.18588 -19.18382 -19.18053 -14.38722 -14.37229 -14.33885 -14.33731 -10.30837 -10.30603 -10.28884 -10.28611 -10.26142 -10.26004 -10.25637 -10.25001 -10.24491 -10.23417 -10.22871 -10.21398 -10.20796 -10.19439 -10.19186 -10.18992 -10.18831 -10.18777 -10.18719 -10.18652 -10.18252 -9.48017 -7.24477 -7.23500 -7.23454 -1.26003 -1.12788 -1.12573 -1.12061 -1.11422 -1.07587 -1.01067 -0.92023 -0.91663 -0.90330 -0.87923 -0.87183 -0.85218 -0.82266 -0.77980 -0.77688 -0.76173 -0.75886 -0.74903 -0.72634 -0.69770 -0.69167 -0.68116 -0.65371 -0.64103 -0.63125 -0.61363 -0.60140 -0.59198 -0.58293 -0.57660 -0.56227 -0.55363 -0.54619 -0.53503 -0.52618 -0.52220 -0.51223 -0.50444 -0.49376 -0.49284 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0.60102 0.60489 0.61030 0.61903 0.62239 0.62853 0.63182 0.64225 0.64426 0.65148 0.66213 0.66374 0.66753 0.67157 0.67915 0.68258 0.68479 0.68833 0.69180 0.69581 0.69904 0.70345 0.70599 0.70765 0.71139 0.71586 0.71791 0.72572 0.72807 0.72928 0.73535 0.73865 0.74263 0.75131 0.75487 0.76144 0.76563 0.76736 0.77049 0.77771 0.78784 0.79023 0.79888 0.80728 0.80944 0.81058 0.81965 0.82344 0.82674 0.83393 0.83702 0.84272 0.84331 0.85058 0.85134 0.85653 0.86127 0.86811 0.87634 0.87976 0.88253 0.89421 0.90104 0.90269 0.90712 0.91339 0.92230 0.92600 0.92958 0.93553 0.93891 0.95604 0.95917 0.96334 0.96590 0.97561 0.98037 0.98168 0.99495 1.00336 1.00513 1.01064 1.01396 1.01765 1.01905 1.02855 1.03152 1.03773 1.04222 1.04785 1.05197 1.05404 1.06015 1.06628 1.07141 1.07876 1.08591 1.09062 1.09442 1.09885 1.10963 1.11160 1.11727 1.12312 1.12993 1.13665 1.14442 1.14777 1.16111 1.16557 1.17204 1.18122 1.18787 1.18962 1.19385 1.20152 1.21029 1.21756 1.22717 1.23724 1.24943 1.26511 1.26982 1.28060 1.28642 1.30115 1.30525 1.31837 1.32338 1.32718 1.34173 1.34762 1.35184 1.37027 1.37842 1.39040 1.39639 1.40863 1.41355 1.42206 1.43767 1.44164 1.45024 1.45995 1.46407 1.47000 1.48132 1.48827 1.49205 1.50220 1.50558 1.51215 1.51503 1.51721 1.52380 1.53357 1.54057 1.54393 1.55791 1.56436 1.56594 1.57266 1.57632 1.58015 1.58520 1.58795 1.59442 1.60058 1.60447 1.60946 1.61197 1.61992 1.62951 1.63902 1.64539 1.64952 1.65495 1.66314 1.66665 1.67424 1.68096 1.68207 1.68470 1.69496 1.70181 1.70789 1.71594 1.71982 1.73012 1.74177 1.74510 1.74789 1.75192 1.75828 1.76381 1.76661 1.78200 1.78500 1.78696 1.79462 1.80481 1.81349 1.83248 1.84299 1.84808 1.85510 1.86427 1.87422 1.88627 1.89277 1.90059 1.90651 1.90987 1.91504 1.92029 1.92066 1.93252 1.93866 1.94214 1.95142 1.95570 1.95920 1.96302 1.97146 1.97815 1.97978 1.98876 1.99159 2.00351 2.01940 2.02267 2.02752 2.03364 2.03828 2.04445 2.04775 2.05848 2.06446 2.07404 2.08712 2.09441 2.13670 2.14456 2.15128 2.16676 2.17398 2.18466 2.19820 2.20243 2.21453 2.22338 2.22767 2.23756 2.24797 2.25486 2.27100 2.28204 2.29757 2.30093 2.30367 2.31937 2.32623 2.32833 2.33584 2.34745 2.36196 2.37241 2.38778 2.40281 2.41152 2.42288 2.42681 2.43297 2.45626 2.47077 2.48543 2.48925 2.50040 2.50295 2.51606 2.52801 2.54444 2.55460 2.56015 2.57290 2.58247 2.59148 2.59524 2.61180 2.61504 2.63401 2.65178 2.66672 2.67547 2.67658 2.68894 2.69476 2.70065 2.70910 2.71459 2.72851 2.73055 2.73880 2.74333 2.75305 2.75907 2.76298 2.77168 2.77812 2.78253 2.78344 2.78805 2.79871 2.80779 2.80956 2.81087 2.81663 2.82752 2.83062 2.83818 2.84366 2.85331 2.85533 2.86410 2.86774 2.87866 2.88907 2.89190 2.89747 2.90066 2.90684 2.91527 2.93299 2.94456 2.96988 2.98526 2.99693 3.01258 3.02086 3.04195 3.04582 3.05693 3.06584 3.07922 3.09209 3.09639 3.10607 3.11067 3.11994 3.13279 3.14772 3.15233 3.16129 3.16780 3.17277 3.19692 3.22040 3.22498 3.23214 3.24134 3.27078 3.28836 3.30648 3.32064 3.33588 3.34331 3.35179 3.35586 3.37948 3.38953 3.40863 3.41973 3.42588 3.46103 3.47086 3.52569 3.53284 3.55259 3.55526 3.58866 3.61154 3.63647 3.64110 3.67680 3.70913 3.74920 3.77238 3.77475 3.80747 3.81177 3.82790 3.83450 3.84242 3.84431 3.88796 3.89685 3.95093 3.96645 3.97848 3.99987 4.01087 4.01374 4.02288 4.02895 4.03350 4.04530 4.05985 4.07243 4.08738 4.10970 4.12530 4.13973 4.15878 4.17570 4.20386 4.23653 4.29528 4.32104 4.37351 4.40723 4.44700 4.56502 4.67405 4.76147 4.82238 4.82859 4.84427 4.94116 5.06400 5.07373 5.10801 5.16295 5.20667 5.28965 5.37115 5.45554 5.46655 5.47292 5.48038 5.67172 5.80475 5.82282 5.82897 5.96142 6.41536 6.49433 6.80836 9.88175 23.52675 23.61653 23.67027 23.83419 23.87214 23.90455 23.91233 23.92259 23.93677 23.93974 23.94385 23.94964 23.96455 24.00377 24.03248 24.04025 24.07867 24.08016 24.10034 24.17487 24.18632 26.09383 26.37665 26.88987 35.57741 35.60687 35.64038 35.68496 49.91314 49.92876 49.94812 49.96230 49.98007 66.82487 215.89064 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 O O O O O N N N N C C 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 0.553317 -0.149966 0.078782 -0.014102 0.192007 0.059691 0.204411 -0.493056 -0.381050 0.003216 0.083363 0.593258 -0.572904 0.616357 -0.659499 -0.175326 0.049317 0.057243 -0.472340 -0.214059 -0.289754 -0.023832 -0.416251 -0.273220 -1.243689 0.797857 0.013493 -0.086951 -0.170759 -0.162885 -0.232281 -0.274301 0.172745 0.209875 0.223781 0.171429 0.212481 0.201682 0.172572 0.176999 0.177568 0.187905 0.178294 0.195828 0.177581 0.178558 0.186814 0.179804 -0.00000 5.3525 -0.9641 3.1030 6.2616 -155.2012 -168.9648 -181.6040 6.5226 -5.5881 6.8072 13.3888 -0.3748 -13.0140 6.5226 -5.5881 6.8072 131.8035 121.7449 29.7016 15.3518 -108.2658 27.4332 10.6126 -34.9889 18.6244 -13.5512 -9449.9785 -3020.6748 -2020.4851 98.5394 26.7545 5.1285 -17.7508 -18.4695 -41.6187 -2606.2190 -2125.4849 -894.5900 214.3583 -46.4862 26.4329 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-325 APULGAR 2022-05-04T00:00:00.000 0 Electronic spectrum fluoxastrobin_Z CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1965.379908 RMSD=4.974e-10 PG=C01 [X(C21H16Cl1F1N4O5)] 0 2.6367982014 1.0896760968 1.4958854542 0 0.329321994 0.9560535392 -2.2481808459 0 -0.5652968131 2.0980295265 1.04406783 0 -1.9017304493 -0.5397966517 -1.8268377245 0 -2.1956456196 3.5445441261 -0.6672997517 0 2.7124881403 0.0909824196 -1.319006135 0 -1.7214828939 -1.5428413593 2.1923972493 0 -2.5250526642 2.2359676737 -0.2784407905 0 -1.3661265678 -0.2492825201 1.8763954923 0 -0.628689421 -2.1723208189 -0.7473161299 0 1.7101220286 -1.8339500462 -0.4456332854 0 -3.188185639 -0.4458403067 0.2334109152 0 -3.0588096616 -0.8565080264 -1.0970126162 0 -2.0778816112 0.2579361037 0.9335482256 0 -1.7186005777 1.635422969 0.528829455 0 -4.3841448529 -0.7288395901 0.8982265532 0 -0.0824725169 3.3314858163 0.4535189849 0 -4.0835967323 -1.5070049349 -1.7657173848 0 -1.2674041032 4.2260095002 0.2043048604 0 -5.4246882165 -1.3805668846 0.2404805329 0 -5.2757110343 -1.7661213594 -1.0913962354 0 -0.7086093465 -1.0052799836 -1.3800800179 0 0.415050446 -0.2278451684 -1.6170152227 0 1.624317457 -0.6873467424 -1.109155146 0 3.8766736771 -0.1671881896 -0.5868393984 0 3.993489828 0.2830672976 0.7283284092 0 4.9409512495 -0.7972999032 -1.2148184577 0 0.5747400065 -2.5207417247 -0.2995921682 0 5.1808289414 0.0898770246 1.4270753891 0 6.132837232 -0.9875991343 -0.5190084148 0 6.2497528001 -0.5468737229 0.7987152889 0 -0.7554380879 -2.1067779409 3.0988839466 0 -4.4956818165 -0.421551082 1.93105183 0 0.6114696226 3.7626323404 1.1722120535 0 0.4372890389 3.0862525156 -0.4745674168 0 -3.9380749188 -1.8025482006 -2.7972726856 0 -0.9852388315 5.1377336913 -0.3204571855 0 -1.7744205203 4.4705280374 1.1423725372 0 -6.3494739427 -1.5842741413 0.7667956562 0 -6.0823764778 -2.2730761155 -1.6074006327 0 4.8190808198 -1.131194073 -2.2378685902 0 5.2644664878 0.4394684029 2.4482615406 0 6.9651880076 -1.4799240752 -1.0067898589 0 0.642721437 -3.4617487051 0.2321590995 0 7.1741715308 -0.6938461774 1.3440502927 0 -0.7255129023 -1.535606645 4.0295878337 0 -1.1050196161 -3.1205840896 3.2907135192 0 0.2327582512 -2.131681545 2.6338962183 Gaussian 16 4-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C21H16ClFN4O5)] 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 0 442.69990319999965 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/fluoxastrobin_Z/wat #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 fluoxastrobin_Z CONF5 water Redundant internal coordinates found in file. 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0.2349826 0.0967869 0.0880121 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= 1400 RedAO= T EigKep= 1.08D-06 NBF= 1400 NBsUse= 1393 1.00D-06 EigRej= 9.35D-07 NBFU= 1393 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= 1534 1534 1534 1534 1534 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1965.38464256110 -1965.49097308514 -0.106330524041 -1965.49102388815 -0.000050803010 -1965.49161504868 -0.000591160529 -1965.49169352568 -0.000078477008 -1965.49169893315 -0.000005407466 -1965.49169968959 -0.000000756444 -1965.49169978607 -0.000000096480 -1965.49169979624 -0.000000010169 -1965.49169979588 0.000000000365 -1965.49169979638 -0.000000000498 -1965.49169979600 0.000000000377 -1965.49169979630 -0.000000000302 -1965.49169980 13 1.957964413339e+03 -1.177292797261e+04 4.270639423463e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4241611579 LenY= 4239075523 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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7.37822 7.38518 7.39402 7.40686 7.41075 7.42469 7.43407 7.44584 7.44807 7.45902 7.46304 7.47526 7.48249 7.48364 7.50077 7.50931 7.52981 7.53687 7.53896 7.54553 7.59451 7.60345 7.61732 7.62565 7.63618 7.64677 7.65390 7.67104 7.67365 7.67978 7.70767 7.72501 7.73578 7.76613 7.79356 7.79933 7.84865 7.86886 7.87830 7.88065 7.90089 7.91564 7.93828 7.94949 7.95068 7.95434 7.96488 7.97271 7.97516 7.98594 7.98781 8.02728 8.03862 8.06333 8.09097 8.11266 8.13798 8.14952 8.18218 8.20102 8.22141 8.26555 8.28597 8.28878 8.30423 8.33002 8.35934 8.40410 8.41552 8.42712 8.45994 8.47132 8.47729 8.49393 8.54097 8.58475 8.62474 8.68442 8.84582 8.94581 9.37303 9.38528 10.17312 10.31830 10.33826 10.41027 10.44185 10.47295 10.50054 10.55114 10.58473 10.58951 10.64642 10.69002 10.73252 11.04316 11.08416 11.13649 11.16157 11.20402 11.29329 11.32164 11.72012 14.42267 14.42986 14.43826 14.44301 14.46040 14.47885 14.49828 14.50312 14.50808 14.51390 14.52032 14.56499 14.58275 14.63049 14.67467 14.87940 14.94044 15.00988 15.02663 15.04150 15.09839 15.11525 15.12533 15.14030 15.17767 19.35792 19.36857 19.42353 19.50727 19.77371 23.89494 24.07268 24.27226 24.30489 24.53734 24.65533 24.93717 24.95028 24.95446 24.98190 25.03699 25.11887 25.21439 25.25965 25.36201 25.37872 25.39866 25.41916 25.58609 25.79440 25.79924 26.37508 27.57091 28.49483 36.24884 36.27714 36.32617 36.40158 50.26028 50.26596 50.29268 50.30654 50.33627 67.06093 216.21986 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 O O O O O N N N N C C 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 -0.082260 -0.553786 -0.523851 -0.805895 -0.477524 -0.683718 -0.210675 -0.807362 -0.788010 -1.012257 -0.876685 0.816922 0.391330 0.529812 0.815980 -0.118592 0.246439 -0.099482 -0.209526 -0.345879 -0.281770 1.164375 0.219271 0.799474 -0.343855 1.311058 -0.048768 0.366083 -0.564514 -0.081089 -0.351828 -0.189016 0.165390 0.184890 0.224961 0.160951 0.179237 0.179617 0.160415 0.160311 0.166235 0.164834 0.161855 0.191009 0.160464 0.173157 0.159531 0.202742 -0.00000 5.2100 -0.8403 2.8377 5.9919 -155.3208 -168.9013 -180.7854 6.4873 -5.5204 6.2724 13.0150 -0.5654 -12.4496 6.4873 -5.5204 6.2724 129.6335 120.0331 26.6067 14.3199 -104.4251 25.2476 9.7210 -33.3282 17.6274 -12.6090 -9495.3461 -3028.4117 -2016.9785 94.9042 23.9562 2.1254 -21.9469 -18.8147 -41.7631 -2599.1611 -2123.4890 -892.4034 206.4351 -44.1591 26.0468 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-325 APULGAR 2022-05-05T00:00:00.000 0 Single Point fluoxastrobin_Z CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1965.4916998 RMSD=2.502e-09 Dipole=2.0145321,-0.4083802,1.1542237 Quadrupole=9.7901375,-1.2386488,-8.5514887,5.1249955,-3.0447776,5.5502126 PG=C01 [X(C21H16Cl1F1N4O5)] 0 2.6367982014 1.0896760968 1.4958854542 0 0.329321994 0.9560535392 -2.2481808459 0 -0.5652968131 2.0980295265 1.04406783 0 -1.9017304493 -0.5397966517 -1.8268377245 0 -2.1956456196 3.5445441261 -0.6672997517 0 2.7124881403 0.0909824196 -1.319006135 0 -1.7214828939 -1.5428413593 2.1923972493 0 -2.5250526642 2.2359676737 -0.2784407905 0 -1.3661265678 -0.2492825201 1.8763954923 0 -0.628689421 -2.1723208189 -0.7473161299 0 1.7101220286 -1.8339500462 -0.4456332854 0 -3.188185639 -0.4458403067 0.2334109152 0 -3.0588096616 -0.8565080264 -1.0970126162 0 -2.0778816112 0.2579361037 0.9335482256 0 -1.7186005777 1.635422969 0.528829455 0 -4.3841448529 -0.7288395901 0.8982265532 0 -0.0824725169 3.3314858163 0.4535189849 0 -4.0835967323 -1.5070049349 -1.7657173848 0 -1.2674041032 4.2260095002 0.2043048604 0 -5.4246882165 -1.3805668846 0.2404805329 0 -5.2757110343 -1.7661213594 -1.0913962354 0 -0.7086093465 -1.0052799836 -1.3800800179 0 0.415050446 -0.2278451684 -1.6170152227 0 1.624317457 -0.6873467424 -1.109155146 0 3.8766736771 -0.1671881896 -0.5868393984 0 3.993489828 0.2830672976 0.7283284092 0 4.9409512495 -0.7972999032 -1.2148184577 0 0.5747400065 -2.5207417247 -0.2995921682 0 5.1808289414 0.0898770246 1.4270753891 0 6.132837232 -0.9875991343 -0.5190084148 0 6.2497528001 -0.5468737229 0.7987152889 0 -0.7554380879 -2.1067779409 3.0988839466 0 -4.4956818165 -0.421551082 1.93105183 0 0.6114696226 3.7626323404 1.1722120535 0 0.4372890389 3.0862525156 -0.4745674168 0 -3.9380749188 -1.8025482006 -2.7972726856 0 -0.9852388315 5.1377336913 -0.3204571855 0 -1.7744205203 4.4705280374 1.1423725372 0 -6.3494739427 -1.5842741413 0.7667956562 0 -6.0823764778 -2.2730761155 -1.6074006327 0 4.8190808198 -1.131194073 -2.2378685902 0 5.2644664878 0.4394684029 2.4482615406 0 6.9651880076 -1.4799240752 -1.0067898589 0 0.642721437 -3.4617487051 0.2321590995 0 7.1741715308 -0.6938461774 1.3440502927 0 -0.7255129023 -1.535606645 4.0295878337 0 -1.1050196161 -3.1205840896 3.2907135192 0 0.2327582512 -2.131681545 2.6338962183