Gaussian 16 GINC-ESTREMERA APULGAR Optimization flumorph_Z CONF3 gas EM64L-G16RevC.01 19-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 49 49 98 98 726 (5D, 7F) 6-311+G(d,p) 141 141 C1[X(C21H22FNO4)] C1[X(C21H22FNO4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 349.22740319999974 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nF0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.3662,.9526,-.0646;3.5794,-1.7312,1.8053;.7472,-3.3933,-1.7703;1.0008,3.2557,1.2454;2.9278,3.1075,-.4465;1.4264,-2.6708,.2601;1.1992,-2.0926,1.5675;2.7461,-3.2542,.1172;2.3185,-1.1189,1.9053;3.7976,-2.2292,.5097;.5223,-2.7756,-.7459;-1.0843,-.8252,-.506;-.8174,-2.1364,-.5759;-.0271,.2052,-.5501;-2.4815,-.3553,-.3801;-.0512,1.2619,.372;.9991,.1538,-1.4757;.9431,2.2205,.3917;-3.3956,-1.0157,.4392;-2.9177,.7687,-1.0824;2.0013,2.1427,-.5405;2.0065,1.1153,-1.4681;-4.7079,-.5848,.5484;-4.2264,1.2105,-.99;-5.1044,.5248,-.1716;-.0445,3.4146,2.1678;4.0182,3.0683,-1.329;1.1751,-2.8944,2.3163;.239,-1.5844,1.6023;2.8886,-3.5778,-.9113;2.8293,-4.1388,.7597;2.2525,-.246,1.2422;2.2091,-.7689,2.9333;4.7882,-2.6873,.5015;3.7941,-1.4113,-.2263;-1.6423,-2.836,-.659;-.8675,1.3088,1.0811;1.0198,-.6261,-2.2249;-3.0727,-1.871,1.019;-2.2239,1.2991,-1.7216;2.7909,1.0463,-2.2092;-5.4113,-1.0954,1.1922;-4.5629,2.0746,-1.5468;-1.0148,3.5406,1.6766;.1777,4.3154,2.7349;-.1142,2.5726,2.8644;4.6015,2.1479,-1.2224;4.6531,3.9134,-1.074;3.7086,3.1673,-2.3745; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4714001/Gau-28943.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4714001/" chk=/home/apulgar/almacen/pesticidas/H/flumorph_Z/gaussian/gas/CONF3/opt-b3lyp- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 flumorph_Z CONF3 gas 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 19 16 16 16 16 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 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 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 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 -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 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 23 23 24 24 26 26 26 27 27 27 25 9 10 11 18 26 21 27 7 8 11 9 28 29 10 30 31 32 33 34 35 13 13 14 15 36 16 17 19 20 18 37 22 38 21 23 39 24 40 22 41 25 42 25 43 44 45 46 47 48 49 1.3367 1.4053 1.405 1.2172 1.343 1.4031 1.3408 1.4033 1.4475 1.45 1.3566 1.5215 1.0973 1.0869 1.52 1.0876 1.0965 1.0982 1.0914 1.0915 1.1003 1.494 1.3399 1.4769 1.4795 1.0848 1.4027 1.3829 1.3939 1.3953 1.3813 1.0823 1.3926 1.0817 1.4125 1.3856 1.0826 1.3843 1.0822 1.3842 1.0814 1.3809 1.0816 1.3823 1.0816 1.0949 1.0874 1.095 1.0949 1.0873 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 9 18 21 7 7 8 6 6 6 9 9 28 6 6 6 10 10 30 2 2 2 7 7 32 2 2 2 8 8 34 3 3 6 13 13 14 11 11 12 12 12 16 12 12 19 14 14 18 14 14 22 4 4 16 15 15 23 15 15 24 5 5 18 17 17 21 19 19 25 20 20 25 1 1 23 4 4 4 44 44 45 5 5 5 47 47 48 2 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 10 26 27 8 11 11 9 28 29 28 29 29 10 30 31 30 31 31 7 32 33 32 33 33 8 34 35 34 35 35 6 13 13 14 15 15 12 36 36 16 17 17 19 20 20 18 37 37 22 38 38 16 21 21 23 39 39 24 40 40 18 22 22 21 41 41 25 42 42 25 43 43 23 24 24 44 45 46 45 46 46 47 48 49 48 49 49 111.063 118.2343 118.2099 113.1122 126.5871 120.1624 109.9221 109.1408 110.7505 109.4028 110.0951 107.4811 109.4425 109.4006 109.6279 110.7451 109.8919 107.7071 111.4346 110.9303 107.2635 109.2885 109.9119 107.9307 111.7002 107.2567 110.6649 110.0511 109.0455 108.0461 122.6912 118.5958 118.6941 122.5894 120.2245 117.1861 127.0995 113.4066 118.9191 119.5824 121.6842 118.732 121.2527 120.5483 118.1989 121.3232 118.4444 120.2304 120.4989 120.3045 119.1897 125.0971 115.4546 119.4482 121.3356 119.5744 119.0784 121.2656 119.4504 119.2796 115.5778 125.3446 119.0751 120.893 118.4888 120.6165 118.7357 121.0632 120.1972 118.797 120.9754 120.2274 119.1102 119.2264 121.6608 112.2313 106.5208 112.2459 108.6424 108.5171 108.5564 112.0979 106.5326 112.2264 108.6285 108.6385 108.5912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 10 10 10 9 9 9 26 26 18 18 18 27 27 21 21 21 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 6 6 6 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 3 3 6 6 14 14 15 15 13 13 15 15 13 13 14 14 12 12 17 17 12 12 16 16 12 12 20 20 12 12 19 19 14 14 37 37 14 14 38 38 4 4 16 16 15 15 39 39 15 15 40 40 5 5 18 18 19 19 42 42 20 20 43 43 2 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 9 9 9 10 10 10 18 18 26 26 26 21 21 27 27 27 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 25 25 25 25 25 25 25 25 7 32 33 8 34 35 16 21 44 45 46 18 22 47 48 49 9 28 29 9 28 29 10 30 31 10 30 31 3 13 3 13 2 32 33 2 32 33 2 32 33 2 34 35 2 34 35 2 34 35 12 36 12 36 11 36 11 36 16 17 16 17 19 20 19 20 18 37 18 37 22 38 22 38 23 39 23 39 24 40 24 40 4 21 4 21 21 41 21 41 5 22 5 22 25 42 25 42 25 43 25 43 17 41 17 41 1 24 1 24 1 23 1 23 58.8996 -63.1123 179.2406 -59.4 179.9348 62.2988 -2.1455 177.9219 -59.5336 -178.3127 63.0048 178.7566 -1.8241 -60.0409 -178.7356 62.5429 52.7015 -67.2868 174.5797 -131.6051 108.4066 -9.7269 -52.7688 -174.2725 67.8264 131.2302 9.7265 -108.1746 -172.4807 5.9136 2.9374 -178.6682 -54.8607 68.0954 -173.6309 64.9684 -172.0756 -53.8018 -177.1283 -54.1723 64.1015 55.3756 174.3962 -67.2532 176.0647 -64.9146 53.4359 -65.0587 53.962 172.3125 -114.3384 56.7904 67.2006 -121.6706 -1.9845 -172.6798 177.9761 7.2808 -134.0039 45.562 46.0344 -134.3998 40.2754 -139.81 -139.7619 40.1527 177.8339 -1.6502 -1.7448 178.7711 -177.955 3.014 1.6144 -177.4166 -179.3672 1.8878 0.7162 -178.0288 179.0966 -0.1376 -0.9862 179.7796 -179.4672 0.4629 0.0077 179.9378 -0.2179 -179.7408 178.8238 -0.6991 0.346 -179.1121 -179.5907 0.9513 -0.1718 -179.4557 178.5793 -0.7046 0.703 -179.1751 179.9384 0.0604 179.5185 -0.9688 -1.0808 178.4319 -179.5353 -0.1304 -0.2449 179.16 179.273 -0.1313 -0.848 179.7477 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 753 A 726 A 1148 753 2542.8552597831 49 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= 726 RedAO= T EigKep= 1.19D-06 NBF= 726 NBsUse= 721 1.00D-06 EigRej= 8.99D-07 NBFU= 721 Berny optimization. local minimum Step number 14 out of a maximum of 262 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00697 0.00874 0.01004 0.01260 0.01473 0.01608 0.01645 0.01850 0.01874 0.01968 0.02054 0.02091 0.02151 0.02176 0.02190 0.02206 0.02212 0.02230 0.02239 0.02245 0.02260 0.02272 0.02279 0.02283 0.02306 0.02312 0.02322 0.02341 0.02470 0.02629 0.03180 0.03582 0.04264 0.05016 0.05169 0.05290 0.05716 0.05942 0.06332 0.06568 0.07484 0.09099 0.09115 0.09190 0.09279 0.10136 0.10161 0.10751 0.10760 0.11063 0.11603 0.11782 0.13357 0.15043 0.15708 0.15998 0.15998 0.15999 0.16000 0.16000 0.16000 0.16008 0.16024 0.16038 0.16063 0.16097 0.16143 0.16766 0.16946 0.21826 0.22014 0.22424 0.22484 0.23296 0.23569 0.23671 0.24374 0.24651 0.24951 0.24997 0.24999 0.25010 0.25020 0.25280 0.25743 0.26208 0.28795 0.29769 0.30189 0.31752 0.33284 0.33693 0.33954 0.34058 0.34152 0.34242 0.34256 0.34262 0.34585 0.34669 0.34954 0.35076 0.35101 0.35121 0.35311 0.35388 0.35507 0.35692 0.35742 0.35768 0.35784 0.35796 0.35866 0.36535 0.36714 0.36874 0.38720 0.39870 0.42164 0.42704 0.43297 0.43386 0.43644 0.44834 0.45082 0.46038 0.46795 0.47556 0.47739 0.48240 0.48568 0.48972 0.50700 0.53328 0.56468 0.56778 0.57711 0.62416 0.69813 0.96919 -2.26409171e-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 A82 A83 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 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2.10976 2.07661 2.09681 2.06810 2.12519 2.08982 2.06902 2.12479 2.08937 2.07522 2.07530 2.13262 1.94583 1.84495 1.94496 1.90964 1.90888 1.90827 1.94308 1.84452 1.94508 1.90954 1.91136 1.90888 1.03393 -1.09296 3.13242 -1.04134 3.13707 1.07982 -0.00829 3.13713 -1.06091 -3.13440 1.07739 3.10867 -0.03822 -1.04805 -3.11970 1.09157 0.92778 -1.15242 3.05784 -2.23683 1.96615 -0.10677 -0.92804 -3.05262 1.16376 2.23484 0.11026 -1.95654 -3.05646 0.06345 0.06075 -3.10253 -0.96096 1.16823 -3.01821 1.11508 -3.03892 -0.94217 -3.08722 -0.95803 1.13871 0.96773 3.03028 -1.15589 3.06277 -1.15787 0.93914 -1.11997 0.94258 3.03959 -1.98734 0.98887 1.17507 -2.13191 -0.03372 -2.99989 3.09740 0.13123 -2.33846 0.78829 0.81332 -2.34311 0.67990 -2.45881 -2.47165 0.67282 3.09620 -0.03250 -0.03100 3.12350 -3.10381 0.04330 0.02309 -3.11299 -3.12064 0.03954 0.01813 -3.10486 3.11717 -0.01248 -0.02163 3.13191 -3.12222 0.01541 0.00631 -3.13925 0.00008 -3.13716 3.13618 -0.00105 -0.00038 -3.13702 -3.13837 0.00818 -0.00518 -3.13342 3.11786 -0.01039 0.01204 -3.12684 -3.14151 0.00280 3.13112 -0.01488 -0.01593 3.12125 -3.13634 -0.00500 -0.00782 3.12353 3.13296 0.00161 -0.01129 3.14054 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.001741 0.000337 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.129667e-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 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 23 23 24 24 26 26 26 27 27 27 25 9 10 11 18 26 21 27 7 8 11 9 28 29 10 30 31 32 33 34 35 13 13 14 15 36 16 17 19 20 18 37 22 38 21 23 39 24 40 22 41 25 42 25 43 44 45 46 47 48 49 1.3555 1.4262 1.4258 1.2291 1.359 1.4217 1.3563 1.4225 1.4623 1.4637 1.3672 1.5292 1.0979 1.0872 1.5272 1.0888 1.097 1.0964 1.0916 1.0915 1.0998 1.498 1.3472 1.4859 1.4881 1.085 1.4089 1.3915 1.4026 1.4035 1.3879 1.0812 1.3978 1.0827 1.4189 1.3922 1.0837 1.3911 1.0833 1.3916 1.0814 1.3858 1.0828 1.3865 1.0828 1.0959 1.0886 1.0963 1.0959 1.0886 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 9 18 21 7 7 8 6 6 6 9 9 28 6 6 6 10 10 30 2 2 2 7 7 32 2 2 2 8 8 34 3 3 6 13 13 14 11 11 12 12 12 16 12 12 19 14 14 18 14 14 22 4 4 16 15 15 23 15 15 24 5 5 18 17 17 21 19 19 25 20 20 25 1 1 23 4 4 4 44 44 45 5 5 5 47 47 48 2 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 10 26 27 8 11 11 9 28 29 28 29 29 10 30 31 30 31 31 7 32 33 32 33 33 8 34 35 34 35 35 6 13 13 14 15 15 12 36 36 16 17 17 19 20 20 18 37 37 22 38 38 16 21 21 23 39 39 24 40 40 18 22 22 21 41 41 25 42 42 25 43 43 23 24 24 44 45 46 45 46 46 47 48 49 48 49 49 111.14 118.3258 118.4123 113.3471 126.7156 119.9243 109.7891 108.6617 110.2136 109.0497 110.5805 108.502 109.3782 108.5898 109.1658 111.3742 109.5482 108.7488 111.0425 110.0726 106.478 109.8478 110.4141 108.9143 111.3429 106.496 109.8119 110.5598 109.5698 108.9949 122.3639 118.413 119.2118 122.3791 120.2439 117.3743 127.0819 112.7241 119.5299 119.7048 121.639 118.651 121.2821 120.4808 118.2369 121.3625 118.6812 119.9522 120.5468 119.9844 119.4681 124.858 115.681 119.4606 121.283 119.4628 119.2457 121.2397 119.3442 119.4126 115.7545 125.1705 119.0743 120.8808 118.9808 120.138 118.494 121.7639 119.7377 118.5467 121.7406 119.7125 118.9015 118.9069 122.189 111.4883 105.7074 111.4381 109.4136 109.3707 109.3365 111.3308 105.6827 111.445 109.4088 109.5128 109.3704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 10 10 10 9 9 9 26 26 18 18 18 27 27 21 21 21 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 6 6 6 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 3 3 6 6 14 14 15 15 13 13 15 15 13 13 14 14 12 12 17 17 12 12 16 16 12 12 20 20 12 12 19 19 14 14 37 37 14 14 38 38 4 4 16 16 15 15 39 39 15 15 40 40 5 5 18 18 19 19 42 42 20 20 43 2 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 9 9 9 10 10 10 18 18 26 26 26 21 21 27 27 27 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 25 25 25 25 25 25 25 7 32 33 8 34 35 16 21 44 45 46 18 22 47 48 49 9 28 29 9 28 29 10 30 31 10 30 31 3 13 3 13 2 32 33 2 32 33 2 32 33 2 34 35 2 34 35 2 34 35 12 36 12 36 11 36 11 36 16 17 16 17 19 20 19 20 18 37 18 37 22 38 22 38 23 39 23 39 24 40 24 40 4 21 4 21 21 41 21 41 5 22 5 22 25 42 25 42 25 43 25 43 17 41 17 41 1 24 1 24 1 23 1 59.2425 -62.6202 179.4763 -59.6667 179.7399 61.8679 -0.4469 179.7721 -60.8082 -179.6101 61.7075 178.1105 -2.1919 -60.0462 -178.743 62.5451 53.1575 -66.0283 175.2024 -128.1676 112.6467 -6.1227 -53.1709 -174.9005 66.6807 128.0546 6.3251 -112.0937 -175.1143 3.6428 3.482 -177.7609 -55.0603 66.9334 -172.93 63.887 -174.1193 -53.9827 -176.8863 -54.8926 65.2439 55.4466 173.6207 -66.2288 175.4831 -66.3427 53.8078 -64.1699 54.0043 174.1548 -113.8714 56.6477 67.3222 -122.1587 -1.9298 -171.8735 177.4619 7.5182 -133.9801 45.1715 46.6118 -134.2366 38.9439 -140.8903 -141.6346 38.5311 177.4007 -1.8599 -1.7762 178.9632 -177.8374 2.4763 1.3228 -178.3634 -178.7988 2.2679 1.0391 -177.8942 178.6004 -0.7151 -1.2388 179.4457 -178.8894 0.8839 0.3619 -179.8648 0.0038 -179.7468 179.6917 -0.0589 -0.0221 -179.7393 -179.8157 0.4672 -0.2972 -179.5321 178.6384 -0.5965 0.689 -179.1552 -179.996 0.1599 179.4003 -0.852 -0.9114 178.8363 -179.6999 -0.2859 -0.449 178.9649 179.5066 0.0927 -0.646 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0581051365 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 349.22740319999974 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0.000000 10.469729 0.000000 8.508680 4.854778 0.000000 7.829032 5.642010 7.305396 0.000000 9.548143 5.376595 6.983358 2.568569 0.000000 8.599949 2.811811 2.259568 6.022976 6.011823 0.000000 8.317010 2.419218 3.610711 5.361693 5.838200 1.447543 0.000000 10.038161 2.421469 2.752749 6.833603 6.389169 1.449973 2.417762 0.000000 9.143098 1.405298 4.599167 4.616211 4.874892 2.431322 1.521515 2.817751 0.000000 10.665641 1.404976 3.982264 6.200576 5.490949 2.424861 2.808730 1.519977 2.316895 0.000000 7.862252 4.116513 1.217188 6.369580 6.362900 1.356609 2.505341 2.433004 3.605602 3.550047 0.000000 5.590589 5.283254 3.398211 4.906053 5.618352 3.208785 3.334640 4.578198 4.180865 5.180238 2.538191 0.000000 6.371310 5.016555 2.335446 5.974820 6.445236 2.453292 2.943218 3.798415 4.126190 4.741789 1.493994 1.339918 0.000000 6.401445 4.722808 3.877875 3.685959 4.143066 3.322758 3.356819 4.483715 3.644817 4.655936 3.037349 1.476935 2.471543 0.000000 4.111112 6.588145 4.646179 5.273345 6.422997 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4.281463 5.124218 2.805115 5.134349 2.412760 2.415505 1.412454 6.329476 5.135992 0.000000 8.491078 4.614229 4.690894 3.599409 2.420969 4.202076 4.489613 4.706625 4.058162 4.278408 4.226501 3.774102 4.398149 2.409631 4.846462 2.764292 1.392578 2.410646 6.112356 4.951403 1.384194 0.000000 2.342939 8.460151 6.559163 6.915586 8.539673 6.485680 6.181110 7.929308 7.176153 8.663054 5.816323 3.781590 4.336821 4.872446 2.423156 5.012618 6.100181 6.310981 1.385617 2.774221 7.323879 7.213842 0.000000 2.345592 8.797570 6.822041 6.041815 7.421273 6.969962 6.847457 8.353101 7.526230 8.857961 6.204655 3.775066 4.795268 4.340230 2.422422 4.391948 5.353282 5.445427 2.772864 1.384322 6.313106 6.251887 2.412764 0.000000 1.336665 9.187298 7.221422 6.836637 8.441626 7.283490 7.043481 8.717484 7.881302 9.343089 6.548421 4.253930 5.062053 5.101385 2.774463 5.135493 6.252250 6.305953 2.380442 2.381329 7.296928 7.252181 1.380870 1.382320 0.000000 7.142045 6.304213 7.904594 1.403112 3.970273 6.544829 5.677656 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nF0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.5433,.3712,.1171;3.7681,-1.3029,1.6118;.9069,-3.3768,-1.7295;.721,3.3669,1.151;2.5975,3.3355,-.6443;1.6134,-2.5504,.2697;1.41,-1.9162,1.5715;2.986,-3.0128,.0579;2.4414,-.8053,1.7731;3.9542,-1.8595,.3124;.6679,-2.7555,-.6962;-1.1009,-.9401,-.4342;-.7193,-2.2312,-.4844;-.1325,.181,-.5497;-2.5378,-.589,-.2711;-.2067,1.2631,.3494;.8664,.1858,-1.5185;.7127,2.302,.3068;-3.3763,-1.3274,.5769;-3.0896,.4953,-.9707;1.7386,2.2862,-.6732;1.7932,1.2304,-1.5782;-4.7262,-1.0142,.7106;-4.4371,.8199,-.8522;-5.2314,.0552,-.0116;-.2856,3.4419,2.1522;3.6724,3.3562,-1.5758;1.5413,-2.6735,2.3555;.4008,-1.5181,1.6419;3.073,-3.3864,-.9611;3.2011,-3.833,.7538;2.2557,.0084,1.0621;2.3806,-.4089,2.7883;4.9871,-2.2097,.2702;3.8087,-1.0811,-.4509;-1.4732,-3.0103,-.5287;-.993,1.2682,1.0915;.927,-.6217,-2.2372;-2.9634,-2.1472,1.1528;-2.4561,1.0835,-1.6236;2.5563,1.2107,-2.344;-5.3788,-1.5743,1.3685;-4.8742,1.6463,-1.3986;-1.288,3.4836,1.7114;-.0912,4.3641,2.697;-.2273,2.5929,2.8433;4.3248,2.4846,-1.4511;4.234,4.2627,-1.3568;3.3072,3.3954,-2.6082; 0.2396932 0.1370077 0.1032630 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= 749 749 749 749 749 MxSgAt= 49 MxSgA2= 49. 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= 726 RedAO= T EigKep= 1.27D-06 NBF= 726 NBsUse= 721 1.00D-06 EigRej= 9.69D-07 NBFU= 721 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= 749 749 749 749 749 MxSgAt= 49 MxSgA2= 49. 1 3.39035426e-01 9.52600990e-01 7.10622753e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 9 8 8 8 8 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 1 1 1 1 1 1 -0.013385030 0.004627847 0.000903325 0.008265550 0.000639732 0.008491410 0.003931592 -0.008746047 -0.015681703 0.005645506 0.008019820 0.002771592 0.002307876 0.008396071 0.005206235 0.001366945 -0.000160300 0.001086573 -0.005567822 0.001756713 0.006953195 0.005011931 -0.005848489 -0.002788620 -0.009169064 0.008526582 0.003821591 0.006516950 -0.003728098 -0.010389470 -0.009099558 0.005185310 0.007188752 -0.000377445 0.002082470 0.000146354 -0.002189995 -0.004825260 -0.000282985 -0.001865931 -0.000888081 0.000287007 0.002030295 -0.000835343 -0.000314808 -0.004951881 -0.000311007 0.003955733 0.002074809 -0.002599400 -0.004574063 0.000089539 -0.005294024 -0.004329589 0.000519602 -0.004332214 0.003455251 0.002660270 0.003115489 -0.003326764 -0.004805771 -0.004565562 -0.000109948 0.003622958 -0.002395443 -0.005097053 -0.003151482 -0.003234890 0.003362082 -0.001206929 0.004502969 -0.003117926 0.007753905 -0.002553621 -0.000689664 -0.008295282 0.003047900 0.008814904 0.010591755 0.001326364 -0.007015944 0.001223807 -0.001113205 0.000693629 -0.000111803 0.000254793 -0.000886477 -0.001108083 0.000319093 -0.001339144 -0.000012141 -0.000294143 0.001549734 0.001096356 -0.000118395 -0.001095381 0.000780307 -0.000257351 0.000890353 0.000598941 -0.000137676 0.000958367 -0.000596789 0.001505702 0.000540479 0.000672814 -0.001226794 -0.000406995 0.000746914 0.000395192 -0.000346734 -0.000156937 -0.001089689 0.000078363 0.000482770 -0.000705714 0.000376547 0.000767800 0.000433309 -0.000303939 0.000327629 0.000682542 0.000323137 -0.001451190 0.000366256 0.000293917 -0.001505895 0.000647718 0.000023882 -0.000622586 0.000026759 -0.001810725 0.001147369 0.001185849 0.000212732 0.000914286 -0.001760786 0.000372595 -0.000011372 -0.001556072 0.001036768 0.000148780 0.001343125 0.001063739 -0.001654271 0.000190000 -0.000950314 0.015681703 0.003993551 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1269.33028144998 -1269.33028554131 -0.000004091327 -1269.33028545532 0.000000085987 -1269.33028560396 -0.000000148641 -1269.33028560773 -0.000000003774 -1269.33028560880 -0.000000001065 -1269.33028560885 -0.000000000048 -1269.33028560898 -0.000000000130 -1269.33028560881 0.000000000171 -1269.33028561 9 1.264219043350e+03 -8.025572167756e+03 2.961235589528e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323472452 LenY= 11322904690 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) PT84494.100S 2023-01-19T15:35:17.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 F O O O O 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 H H H H H H -0.172542 -0.119547 -0.263736 -0.125044 -0.135522 0.143117 -0.164288 -0.058013 -0.349097 -0.307986 -0.583101 1.498656 -0.223044 0.744622 1.354119 -0.104208 -0.860785 -0.886340 -0.739437 -0.868067 -0.386473 0.119938 0.129417 -0.002663 -0.555655 -0.220690 -0.224519 0.156798 0.172349 0.188654 0.152946 0.156959 0.158465 0.158097 0.141730 0.157218 0.139743 0.166762 0.136599 0.142549 0.125314 0.135216 0.134747 0.151531 0.165264 0.148021 0.155980 0.164446 0.151503 -0.00000 -24.69731 -19.16697 -19.16591 -19.13193 -19.08689 -14.34894 -10.27683 -10.27181 -10.24917 -10.24824 -10.23560 -10.23543 -10.22421 -10.22290 -10.21508 -10.20658 -10.20655 -10.20177 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2.12369 2.13436 2.15055 2.16224 2.17711 2.19067 2.20143 2.21761 2.22109 2.22399 2.23251 2.23961 2.25991 2.26667 2.27697 2.28564 2.30651 2.31709 2.31990 2.32826 2.34065 2.36595 2.38443 2.39684 2.41202 2.41711 2.42947 2.43692 2.44819 2.45696 2.46740 2.47317 2.49062 2.49706 2.51456 2.51942 2.53170 2.53786 2.53961 2.54619 2.55167 2.56161 2.57655 2.58706 2.60304 2.60570 2.62190 2.62591 2.64441 2.65028 2.66197 2.68081 2.68289 2.70657 2.71104 2.71675 2.72035 2.72526 2.73129 2.74683 2.75278 2.75935 2.77530 2.77911 2.79196 2.80235 2.80840 2.82008 2.82149 2.82777 2.82877 2.83257 2.84824 2.84845 2.86454 2.87224 2.87668 2.88591 2.88713 2.89911 2.91743 2.91944 2.92688 2.93694 2.94014 2.94574 2.95614 2.96335 2.97661 2.98699 2.99669 3.01765 3.03047 3.04410 3.05382 3.05544 3.06194 3.07713 3.09395 3.10117 3.11893 3.12096 3.12983 3.15510 3.16911 3.17154 3.18770 3.19476 3.19831 3.20365 3.21180 3.23141 3.24354 3.26611 3.28424 3.32971 3.33970 3.35705 3.36192 3.37025 3.38424 3.41394 3.41835 3.43742 3.46962 3.50681 3.52554 3.53823 3.56743 3.59165 3.61025 3.63697 3.65484 3.67465 3.72011 3.74120 3.75817 3.76432 3.76809 3.78263 3.79674 3.82027 3.83197 3.83609 3.83733 3.85091 3.85343 3.87310 3.96856 3.97659 3.98753 4.00364 4.03365 4.07185 4.08371 4.10545 4.11155 4.12367 4.14740 4.15486 4.16319 4.16887 4.20749 4.23280 4.27015 4.32098 4.43550 4.45315 4.83238 4.85631 4.86148 4.86828 5.00345 5.02061 5.07102 5.13242 5.15246 5.28353 5.35174 5.41528 5.50756 5.66061 5.72112 5.81351 5.87888 6.32620 6.43804 6.73264 23.56879 23.68753 23.80279 23.83467 23.89168 23.90755 23.91145 23.91213 23.92080 23.92867 23.93208 23.93514 23.95796 23.98542 24.03340 24.05778 24.08662 24.09524 24.16743 24.17310 24.23641 35.56091 49.93352 49.94440 50.01028 50.05202 66.79136 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 49 F O O O O 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 H H H H H H -0.180407 -0.134747 -0.263175 -0.130110 -0.138899 0.139926 -0.188292 -0.052832 -0.310854 -0.310234 -0.603834 1.481435 -0.185083 0.736466 1.352106 -0.094582 -0.830920 -0.858604 -0.744206 -0.883207 -0.473465 0.127386 0.156155 -0.008226 -0.563136 -0.216122 -0.224604 0.158887 0.171389 0.190935 0.154002 0.158193 0.160381 0.160089 0.145759 0.159375 0.139066 0.170093 0.138293 0.146405 0.126070 0.137882 0.137427 0.152224 0.167143 0.150789 0.158632 0.166243 0.152792 -0.00000 3.89249676e-01 9.24499790e-01 7.17259819e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9894 2.3498 1.8231 3.1344 -164.9474 -163.7422 -156.9159 3.4189 -12.2226 -12.7082 -3.0789 -1.8737 4.9526 3.4189 -12.2226 -12.7082 141.9968 46.6107 25.9065 -8.4914 3.3541 -51.3408 -8.7472 50.7973 43.9911 -9.2298 -8746.3751 -4491.8065 -1382.1589 165.8044 -235.9825 1.5608 -121.1489 -36.1481 -8.5822 -1847.0486 -1557.2169 -954.1024 -111.6702 -58.6652 51.6563 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1269.3302856 6.79E-9 4.656E-6 -0.9503415,-1.5459894,2.4963308,3.136791,-10.031393,-8.5700455 C01 [X(C21H22F1N1O4)] 0.4361465 0.8740155 0.7526952 -0.000010214 0.000004763 0.000001260 -0.000000260 0.000001474 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nF0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.4327,.9421,-.1438;3.6165,-1.6598,1.7552;.7367,-3.4153,-1.7487;1.0121,3.2676,1.2634;2.9567,3.1021,-.4502;1.423,-2.6891,.296;1.218,-2.0622,1.601;2.758,-3.2669,.1333;2.3323,-1.0501,1.87;3.8109,-2.208,.4534;.5071,-2.7933,-.7137;-1.1064,-.8339,-.4893;-.8371,-2.1525,-.5504;-.0397,.1993,-.5395;-2.513,-.3604,-.3804;-.059,1.2679,.3784;.9979,.1328,-1.4643;.9485,2.2223,.3972;-3.4496,-1.0367,.415;-2.9363,.7803,-1.0799;2.0117,2.1332,-.5381;2.0141,1.0926,-1.462;-4.7716,-.6081,.4975;-4.2544,1.2202,-1.0124;-5.149,.514,-.2229;-.0276,3.4136,2.222;4.0698,3.0442,-1.3341;1.2476,-2.8416,2.3737;.2452,-1.578,1.6365;2.8573,-3.629,-.8887;2.8696,-4.1149,.8203;2.2502,-.211,1.1692;2.2613,-.6676,2.8899;4.8102,-2.6472,.4481;3.768,-1.4067,-.2987;-1.6534,-2.8613,-.6434;-.8741,1.3294,1.0861;1.0198,-.6642,-2.1966;-3.1359,-1.8996,.9906;-2.2255,1.3216,-1.6924;2.806,1.019,-2.1947;-5.4992,-1.1198,1.1148;-4.5928,2.0913,-1.5593;-1.0019,3.5511,1.7396;.2221,4.3056,2.794;-.0745,2.5509,2.8968;4.6374,2.1164,-1.2001;4.6981,3.8937,-1.0721;3.7557,3.1333,-2.3801; Gaussian 16 GINC-ESTREMERA APULGAR Optimization flumorph_Z CONF3 gas EM64L-G16RevC.01 141 C1[X(C21H22FNO4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 349.22740319999974 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nF0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.4327,.9421,-.1438;3.6165,-1.6598,1.7552;.7367,-3.4153,-1.7487;1.0121,3.2676,1.2634;2.9567,3.1021,-.4502;1.423,-2.6891,.296;1.218,-2.0622,1.601;2.758,-3.2669,.1333;2.3323,-1.0501,1.87;3.8109,-2.208,.4534;.5071,-2.7933,-.7137;-1.1064,-.8339,-.4893;-.8371,-2.1525,-.5504;-.0397,.1993,-.5395;-2.513,-.3604,-.3804;-.059,1.2679,.3784;.9979,.1328,-1.4643;.9485,2.2223,.3972;-3.4496,-1.0367,.415;-2.9363,.7803,-1.0799;2.0117,2.1332,-.5381;2.0141,1.0926,-1.462;-4.7716,-.6081,.4975;-4.2544,1.2202,-1.0124;-5.149,.514,-.2229;-.0276,3.4136,2.222;4.0698,3.0442,-1.3341;1.2476,-2.8416,2.3737;.2452,-1.578,1.6365;2.8573,-3.629,-.8887;2.8696,-4.1149,.8203;2.2502,-.211,1.1692;2.2613,-.6676,2.8899;4.8102,-2.6472,.4481;3.768,-1.4067,-.2987;-1.6534,-2.8613,-.6434;-.8741,1.3294,1.0861;1.0198,-.6642,-2.1966;-3.1359,-1.8996,.9906;-2.2255,1.3216,-1.6924;2.806,1.019,-2.1947;-5.4992,-1.1198,1.1148;-4.5928,2.0913,-1.5593;-1.0019,3.5511,1.7396;.2221,4.3056,2.794;-.0745,2.5509,2.8968;4.6374,2.1164,-1.2001;4.6981,3.8937,-1.0721;3.7557,3.1333,-2.3801; Optimization flumorph_Z CONF3 gas 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 49 19 16 16 16 16 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 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 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 1 1 1 1 1 1 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 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 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/H/flumorph_Z/gaussian/gas/CONF3/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 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 23 23 24 24 26 26 26 27 27 27 25 9 10 11 18 26 21 27 7 8 11 9 28 29 10 30 31 32 33 34 35 13 13 14 15 36 16 17 19 20 18 37 22 38 21 23 39 24 40 22 41 25 42 25 43 44 45 46 47 48 49 1.3555 1.4262 1.4258 1.2291 1.359 1.4217 1.3563 1.4225 1.4623 1.4637 1.3672 1.5292 1.0979 1.0872 1.5272 1.0888 1.097 1.0964 1.0916 1.0915 1.0998 1.498 1.3472 1.4859 1.4881 1.085 1.4089 1.3915 1.4026 1.4035 1.3879 1.0812 1.3978 1.0827 1.4189 1.3922 1.0837 1.3911 1.0833 1.3916 1.0814 1.3858 1.0828 1.3865 1.0828 1.0959 1.0886 1.0963 1.0959 1.0886 1.0958 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 9 18 21 7 7 8 6 6 6 9 9 28 6 6 6 10 10 30 2 2 2 7 7 32 2 2 2 8 8 34 3 3 6 13 13 14 11 11 12 12 12 16 12 12 19 14 14 18 14 14 22 4 4 16 15 15 23 15 15 24 5 5 18 17 17 21 19 19 25 20 20 25 1 1 23 4 4 4 44 44 45 5 5 5 47 47 48 2 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 10 26 27 8 11 11 9 28 29 28 29 29 10 30 31 30 31 31 7 32 33 32 33 33 8 34 35 34 35 35 6 13 13 14 15 15 12 36 36 16 17 17 19 20 20 18 37 37 22 38 38 16 21 21 23 39 39 24 40 40 18 22 22 21 41 41 25 42 42 25 43 43 23 24 24 44 45 46 45 46 46 47 48 49 48 49 49 111.14 118.3258 118.4123 113.3471 126.7156 119.9243 109.7891 108.6617 110.2136 109.0497 110.5805 108.502 109.3782 108.5898 109.1658 111.3742 109.5482 108.7488 111.0425 110.0726 106.478 109.8478 110.4141 108.9143 111.3429 106.496 109.8119 110.5598 109.5698 108.9949 122.3639 118.413 119.2118 122.3791 120.2439 117.3743 127.0819 112.7241 119.5299 119.7048 121.639 118.651 121.2821 120.4808 118.2369 121.3625 118.6812 119.9522 120.5468 119.9844 119.4681 124.858 115.681 119.4606 121.283 119.4628 119.2457 121.2397 119.3442 119.4126 115.7545 125.1705 119.0743 120.8808 118.9808 120.138 118.494 121.7639 119.7377 118.5467 121.7406 119.7125 118.9015 118.9069 122.189 111.4883 105.7074 111.4381 109.4136 109.3707 109.3365 111.3308 105.6827 111.445 109.4088 109.5128 109.3704 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 10 10 10 9 9 9 26 26 18 18 18 27 27 21 21 21 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 6 6 6 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 3 3 6 6 14 14 15 15 13 13 15 15 13 13 14 14 12 12 17 17 12 12 16 16 12 12 20 20 12 12 19 19 14 14 37 37 14 14 38 38 4 4 16 16 15 15 39 39 15 15 40 40 5 5 18 18 19 19 42 42 20 20 43 43 2 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 9 9 9 10 10 10 18 18 26 26 26 21 21 27 27 27 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 25 25 25 25 25 25 25 25 7 32 33 8 34 35 16 21 44 45 46 18 22 47 48 49 9 28 29 9 28 29 10 30 31 10 30 31 3 13 3 13 2 32 33 2 32 33 2 32 33 2 34 35 2 34 35 2 34 35 12 36 12 36 11 36 11 36 16 17 16 17 19 20 19 20 18 37 18 37 22 38 22 38 23 39 23 39 24 40 24 40 4 21 4 21 21 41 21 41 5 22 5 22 25 42 25 42 25 43 25 43 17 41 17 41 1 24 1 24 1 23 1 23 59.2425 -62.6202 179.4763 -59.6667 179.7399 61.8679 -0.4469 179.7721 -60.8082 -179.6101 61.7075 178.1105 -2.1919 -60.0462 -178.743 62.5451 53.1575 -66.0283 175.2024 -128.1676 112.6467 -6.1227 -53.1709 -174.9005 66.6807 128.0546 6.3251 -112.0937 -175.1143 3.6428 3.482 -177.7609 -55.0603 66.9334 -172.93 63.887 -174.1193 -53.9827 -176.8863 -54.8926 65.2439 55.4466 173.6207 -66.2288 175.4831 -66.3427 53.8078 -64.1699 54.0043 174.1548 -113.8714 56.6477 67.3222 -122.1587 -1.9298 -171.8735 177.4619 7.5182 -133.9801 45.1715 46.6118 -134.2366 38.9439 -140.8903 -141.6346 38.5311 177.4007 -1.8599 -1.7762 178.9632 -177.8374 2.4763 1.3228 -178.3634 -178.7988 2.2679 1.0391 -177.8942 178.6004 -0.7151 -1.2388 179.4457 -178.8894 0.8839 0.3619 -179.8648 0.0038 -179.7468 179.6917 -0.0589 -0.0221 -179.7393 -179.8157 0.4672 -0.2972 -179.5321 178.6384 -0.5965 0.689 -179.1552 -179.996 0.1599 179.4003 -0.852 -0.9114 178.8363 -179.6999 -0.2859 -0.449 178.9649 179.5066 0.0927 -0.646 179.9401 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00175 0.00384 0.00400 0.00536 0.00682 0.00793 0.01043 0.01311 0.01363 0.01431 0.01504 0.01617 0.01748 0.01770 0.01793 0.01870 0.01926 0.02039 0.02184 0.02210 0.02263 0.02302 0.02462 0.02512 0.02532 0.02639 0.02652 0.02706 0.02820 0.02897 0.03150 0.03298 0.03444 0.03807 0.04433 0.04580 0.04692 0.05134 0.05274 0.05859 0.06846 0.07477 0.07699 0.07780 0.08649 0.08661 0.08670 0.08700 0.08708 0.09061 0.10124 0.10242 0.10430 0.10558 0.10956 0.11587 0.11677 0.11917 0.11963 0.12275 0.12562 0.12595 0.12949 0.13070 0.16313 0.17405 0.17880 0.18222 0.18335 0.18462 0.18489 0.18559 0.18597 0.19032 0.19197 0.19309 0.19334 0.19493 0.19624 0.19791 0.21550 0.21776 0.22180 0.22345 0.24051 0.24560 0.25084 0.26277 0.27031 0.27235 0.27726 0.29217 0.29627 0.30601 0.30953 0.31197 0.31625 0.32326 0.32411 0.32423 0.32432 0.32767 0.32901 0.32953 0.33439 0.33706 0.34284 0.34323 0.34638 0.34659 0.34839 0.35026 0.35477 0.35751 0.35827 0.35840 0.35927 0.36041 0.36054 0.36076 0.36598 0.36939 0.37064 0.37360 0.39346 0.40298 0.41119 0.42269 0.43808 0.44500 0.45673 0.45808 0.46482 0.46849 0.48961 0.51141 0.54523 0.55184 0.56866 0.77145 0.77607 Angle between quadratic step and forces= 68.75 degrees. 1 2 0.00069708 0.00000063 0.00000032 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 A82 A83 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.56150 2.69504 2.69433 2.32275 2.56810 2.68662 2.56303 2.68817 2.76328 2.76603 2.58364 2.88975 2.07470 2.05446 2.88599 2.05756 2.07308 2.07186 2.06285 2.06266 2.07838 2.83090 2.54590 2.80801 2.81219 2.05040 2.66238 2.62956 2.65049 2.65216 2.62278 2.04319 2.64144 2.04596 2.68131 2.63085 2.04780 2.62886 2.04706 2.62974 2.04346 2.61875 2.04611 2.62015 2.04617 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3.283811 2.158002 3.111440 5.318671 4.412398 5.378171 6.671587 6.143862 5.173520 6.635554 7.040728 7.828297 6.451389 5.749722 8.413663 9.086942 9.317303 8.187629 7.571974 2.581736 3.740229 1.776746 0.000000 8.856954 2.075875 4.590488 3.693542 3.754751 2.754623 2.163084 3.266435 1.096380 2.633663 3.640348 3.795451 4.032165 2.886395 5.011175 2.853963 2.936226 2.865585 5.808482 5.739456 2.909819 2.945944 7.065062 7.008348 7.563831 4.408461 4.491497 3.062045 2.471223 4.035662 3.968130 0.000000 9.347681 2.026994 5.602772 4.437571 5.084386 3.393772 2.166688 3.821242 1.091613 3.272705 4.536722 4.773668 4.862208 4.219775 5.795106 3.929110 4.603874 4.035965 6.235024 6.698599 4.433785 4.700991 7.428940 7.825946 8.123901 4.726708 5.906851 2.453588 2.542490 4.837684 4.066604 1.780331 0.000000 11.816685 2.026829 4.691427 7.076301 6.107072 3.390818 3.817724 2.166695 3.272873 1.091513 4.459550 6.258786 5.756173 5.709484 7.716511 6.248345 5.091018 6.215091 8.415377 8.607586 5.626374 5.045062 9.796466 9.962683 10.470323 7.955091 6.009670 4.054324 4.836710 2.562182 2.461445 3.606690 4.046934 0.000000 10.468761 2.074955 3.914865 5.646613 4.583734 2.738131 3.246739 2.160369 2.625175 1.099830 3.567717 4.911688 4.671949 4.139521 6.368125 4.717903 3.376693 4.648043 7.262283 7.095202 3.958930 3.267458 8.613793 8.471645 9.121847 6.632959 4.579700 3.943758 4.022973 2.473106 3.064925 2.426568 3.603311 1.783956 0.000000 6.128393 5.913399 2.690892 6.950138 7.540086 3.221227 3.731061 4.497561 5.048133 5.611433 2.162689 2.105534 1.085027 3.461527 2.657567 4.542781 4.082667 5.804847 2.770581 3.885586 6.195916 5.454751 4.012732 4.853879 4.877380 7.087203 8.252662 4.185565 3.232589 4.582134 4.916392 5.054484 5.711503 6.558555 5.623740 0.000000 5.706105 5.435914 5.757024 2.710337 4.492007 4.695751 4.018122 5.935208 4.069210 5.904526 4.705752 2.686225 3.847566 2.148506 2.773464 1.081207 3.382448 2.143309 3.561150 3.040687 3.407671 3.858912 4.392142 3.980121 4.544516 2.520055 5.765421 4.853555 3.163705 6.512302 6.612641 3.484450 4.131941 6.966463 5.563628 4.600090 0.000000 7.895133 4.832291 2.801605 5.237495 4.581207 3.236646 4.051637 3.901796 4.290611 4.146866 2.644755 2.732143 2.893624 2.148096 3.983923 3.395310 1.082678 3.881463 5.189883 4.357134 3.400090 2.148248 6.387610 5.724512 6.583124 6.103294 4.878419 5.067611 4.015923 3.725215 4.942734 3.612243 5.235891 5.029297 3.421466 3.792797 4.282302 0.000000 4.497830 6.799774 4.979812 6.631743 8.013294 4.678662 4.399489 6.110889 5.603278 6.974382 4.120100 2.728473 2.779100 4.041431 2.153295 4.458143 5.219764 5.833045 1.083650 3.392415 6.715528 6.441401 2.141632 3.872462 3.369013 6.277543 9.042506 4.692052 3.457274 6.514752 6.403338 5.647432 5.852741 7.999586 7.040588 2.406885 3.943481 5.380938 0.000000 4.499112 7.409737 5.587118 4.796493 5.618661 5.775082 5.844202 7.015939 6.252229 7.314466 5.035622 2.710402 3.911709 2.714229 2.152493 2.997516 3.443273 3.905435 3.391328 1.083256 4.466038 4.252081 3.873225 2.142149 3.370210 4.952787 6.536557 6.777019 5.059047 7.140737 7.863168 5.529017 6.714652 8.356677 6.731201 4.350230 3.089754 3.837946 4.289919 0.000000 9.463857 4.840945 4.913610 4.498112 2.721353 4.676128 5.140334 4.877590 4.585585 4.293720 4.691652 4.652815 5.102390 3.392561 5.786734 3.858945 2.141923 3.408348 7.083005 5.854412 2.148710 1.081351 8.204598 7.161479 8.211258 5.768100 2.537594 6.180860 5.289592 4.828270 5.954079 3.624598 5.384717 4.943879 3.225584 6.111386 4.940008 2.454336 7.346466 5.065584 0.000000 2.589745 9.154141 7.235724 7.852972 9.580034 7.144998 6.800424 8.588105 7.868233 9.396830 6.497714 4.685262 5.057172 5.855226 3.424881 5.986607 7.101697 7.297797 2.167392 3.872395 8.350360 8.245332 1.082756 3.398574 2.140396 7.191420 10.719227 7.075953 5.786297 8.952237 8.893512 7.802752 7.973783 10.443233 9.378848 4.573287 5.233647 7.326029 2.491737 4.955602 9.192612 0.000000 2.590183 9.615077 7.665631 6.384905 7.697270 7.904737 7.810549 9.252571 8.341874 9.651832 7.112207 4.675140 5.756151 5.035007 3.424368 4.998815 5.924659 5.878041 3.871559 2.166223 6.683165 6.682717 3.398360 1.082787 2.140822 6.073552 8.717769 8.597216 6.861745 9.416827 9.993337 7.718320 8.624740 10.719097 9.150373 5.831594 4.626797 6.284950 4.954946 2.492845 7.503088 4.275892 0.000000 6.312429 6.963071 7.982617 2.088923 4.546172 6.848748 6.037949 7.950039 5.683860 7.614816 6.967625 4.920103 6.148442 4.165934 4.698719 2.820435 5.094021 2.715083 5.365961 4.401028 4.034888 5.038980 5.749155 4.856410 5.502140 1.095876 5.952037 6.806567 5.279587 8.564850 8.637255 5.005537 5.456184 8.594605 7.175475 6.871877 2.319344 6.111523 5.901254 4.271631 6.032504 6.514118 5.090031 0.000000 8.014277 6.941705 8.972890 2.011057 4.410375 7.523839 6.554652 8.417404 5.830151 7.796455 7.923334 6.241713 7.349440 5.295476 6.271272 3.891173 6.012205 3.257602 6.905080 6.116392 4.361739 5.625696 7.372599 6.636734 7.233655 1.088631 5.782496 7.232567 5.996379 9.135905 9.044859 5.210818 5.375901 8.654139 7.400590 8.166844 3.602217 7.088159 7.282276 5.918023 6.508920 8.061485 6.858398 1.783013 0.000000 7.229074 5.714647 7.604899 2.088619 4.549098 6.038623 4.962910 7.036131 4.451396 6.611643 6.475707 4.897690 5.881118 4.164045 5.016196 2.826387 5.100599 2.720699 5.515555 5.209545 4.040436 5.048606 6.148113 5.875676 6.295382 1.096269 5.942959 5.576800 4.328805 7.817765 7.577137 4.002128 3.976816 7.541613 6.374876 6.657201 2.325956 6.121916 5.728212 5.215284 6.047130 6.788044 6.362656 1.788767 1.782484 0.000000 11.182117 4.902643 6.790859 4.531725 2.087727 5.971875 6.082687 5.855769 4.976507 4.702951 6.434333 6.496196 6.972501 5.097665 7.611462 5.026700 4.153262 4.021277 8.828903 7.691589 2.707882 2.828089 9.941509 8.938725 9.964696 5.929201 1.095876 6.988867 6.401986 6.022903 6.785006 4.090090 5.488636 5.043613 3.739049 8.041194 6.018538 4.670326 9.019480 6.926285 2.355320 10.889556 9.237222 6.519359 6.343535 6.259004 0.000000 11.552771 6.324965 8.340947 4.408291 2.011400 7.478708 7.397925 7.516057 6.220469 6.351780 7.899895 7.508795 8.213848 6.031448 8.400932 5.623940 5.290432 4.360272 9.638712 8.244851 3.255916 3.898913 10.602119 9.343277 10.445482 5.780467 1.088583 8.315257 7.556688 7.746814 8.429848 5.278632 6.514731 6.716128 5.436656 9.281953 6.502543 5.963981 9.959318 7.411936 3.619968 11.571643 9.476662 6.365011 5.928880 6.350826 1.782920 0.000000 10.658561 6.332027 7.238606 4.562958 2.089042 6.819371 7.020179 6.948079 6.131139 6.046649 6.960967 6.553968 7.237546 5.138223 7.449959 5.063736 4.176956 4.052676 8.781695 7.211848 2.726688 2.835561 9.746487 8.348145 9.529322 5.964175 1.095785 8.036728 7.117084 6.982892 7.972751 5.103785 6.667395 6.521113 4.994431 8.258927 6.058405 4.684066 9.175306 6.287328 2.325257 10.768353 8.453271 6.307280 6.374369 6.546415 1.789942 1.782423 0.000000 C21H22FNO4 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 0 349.22740319999974 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nF0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.5433,.3712,.1171;3.7681,-1.3029,1.6118;.9069,-3.3768,-1.7295;.721,3.3669,1.151;2.5975,3.3355,-.6443;1.6134,-2.5504,.2697;1.41,-1.9162,1.5715;2.986,-3.0128,.0579;2.4414,-.8053,1.7731;3.9542,-1.8595,.3124;.6679,-2.7555,-.6962;-1.1009,-.9401,-.4342;-.7193,-2.2312,-.4844;-.1325,.181,-.5497;-2.5378,-.589,-.2711;-.2067,1.2631,.3494;.8664,.1858,-1.5185;.7127,2.302,.3068;-3.3763,-1.3274,.5769;-3.0896,.4953,-.9707;1.7386,2.2862,-.6732;1.7932,1.2304,-1.5782;-4.7262,-1.0142,.7106;-4.4371,.8199,-.8522;-5.2314,.0552,-.0116;-.2856,3.4419,2.1522;3.6724,3.3562,-1.5758;1.5413,-2.6735,2.3555;.4008,-1.5181,1.6419;3.073,-3.3864,-.9611;3.2011,-3.833,.7538;2.2557,.0084,1.0621;2.3806,-.4089,2.7883;4.9871,-2.2097,.2702;3.8087,-1.0811,-.4509;-1.4732,-3.0103,-.5287;-.993,1.2682,1.0915;.927,-.6217,-2.2372;-2.9634,-2.1472,1.1528;-2.4561,1.0835,-1.6236;2.5563,1.2107,-2.344;-5.3788,-1.5743,1.3685;-4.8742,1.6463,-1.3986;-1.288,3.4836,1.7114;-.0912,4.3641,2.697;-.2273,2.5929,2.8433;4.3248,2.4846,-1.4511;4.234,4.2627,-1.3568;3.3072,3.3954,-2.6082; 0.2396932 0.1370077 0.1032630 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= 726 RedAO= T EigKep= 1.27D-06 NBF= 726 NBsUse= 721 1.00D-06 EigRej= 9.69D-07 NBFU= 721 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= 744 744 744 744 744 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1269.33028560920 -1269.33028560909 0.000000000113 -1269.33028561 2 1.264219043271e+03 -8.025572168981e+03 2.961235590831e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323472452 LenY= 11322904690 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= 49. Will process 50 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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. 15177 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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= 780000000 NMat= 147 IRICut= 367 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 75.95% of shell-pairs survive, threshold= 0.20 IRatSp=76. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 6.11D-14 1.00D-09 XBig12= 3.38D+02 8.13D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 6.11D-14 1.00D-09 XBig12= 9.36D+01 1.09D+00. 147 vectors produced by pass 2 Test12= 6.11D-14 1.00D-09 XBig12= 1.37D+00 7.73D-02. 147 vectors produced by pass 3 Test12= 6.11D-14 1.00D-09 XBig12= 8.09D-03 7.56D-03. 147 vectors produced by pass 4 Test12= 6.11D-14 1.00D-09 XBig12= 1.80D-05 2.68D-04. 132 vectors produced by pass 5 Test12= 6.11D-14 1.00D-09 XBig12= 2.43D-08 9.81D-06. 52 vectors produced by pass 6 Test12= 6.11D-14 1.00D-09 XBig12= 2.92D-11 3.47D-07. 3 vectors produced by pass 7 Test12= 6.11D-14 1.00D-09 XBig12= 3.78D-14 1.69D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 922 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 273.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 327.332 2.353 277.496 -19.068 1.726 217.152 446.366 5.493 442.047 -37.185 9.146 368.376 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT73733.200S 2023-01-19T18:09:05.000 -24.69731 -19.16697 -19.16591 -19.13193 -19.08689 -14.34894 -10.27683 -10.27181 -10.24917 -10.24824 -10.23560 -10.23543 -10.22421 -10.22290 -10.21508 -10.20658 -10.20655 -10.20177 -10.19800 -10.19641 -10.19556 -10.19499 -10.19446 -10.18767 -10.18708 -10.18642 -10.18284 -1.23586 -1.09301 -1.07310 -1.04984 -1.03764 -0.94101 -0.89057 -0.87256 -0.82704 -0.78777 -0.77846 -0.77503 -0.76470 -0.75780 -0.72823 -0.72185 -0.70491 -0.67241 -0.65528 -0.64220 -0.62197 -0.61707 -0.61555 -0.58243 -0.56163 -0.55965 -0.55123 -0.52940 -0.52377 -0.51168 -0.50202 -0.49477 -0.49207 -0.48730 -0.48358 -0.48139 -0.47899 -0.47671 -0.46725 -0.46552 -0.46379 -0.45328 -0.44844 -0.44105 -0.43594 -0.43017 -0.41930 -0.41874 -0.41119 -0.40740 -0.40370 -0.39408 -0.38650 -0.37906 -0.37411 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1.73566 1.74493 1.75199 1.75398 1.76187 1.76627 1.76867 1.77612 1.78018 1.78379 1.79120 1.80893 1.81714 1.82172 1.83189 1.85383 1.86373 1.87020 1.88885 1.89382 1.89482 1.90591 1.91277 1.91456 1.91679 1.91941 1.92914 1.93610 1.94218 1.95208 1.95708 1.96710 1.97229 1.98000 1.98667 1.98898 1.99887 2.01120 2.02167 2.02484 2.03555 2.03773 2.05267 2.05570 2.06941 2.07589 2.08926 2.08974 2.09539 2.10692 2.11241 2.11717 2.12369 2.13436 2.15055 2.16224 2.17711 2.19067 2.20143 2.21761 2.22109 2.22399 2.23251 2.23961 2.25991 2.26667 2.27697 2.28564 2.30651 2.31709 2.31990 2.32826 2.34065 2.36595 2.38443 2.39684 2.41202 2.41711 2.42947 2.43692 2.44819 2.45696 2.46740 2.47317 2.49062 2.49706 2.51456 2.51942 2.53170 2.53786 2.53961 2.54619 2.55167 2.56161 2.57655 2.58706 2.60304 2.60570 2.62190 2.62591 2.64441 2.65028 2.66197 2.68081 2.68289 2.70657 2.71104 2.71675 2.72035 2.72526 2.73129 2.74683 2.75278 2.75935 2.77530 2.77911 2.79196 2.80235 2.80840 2.82008 2.82149 2.82777 2.82877 2.83257 2.84824 2.84845 2.86454 2.87224 2.87668 2.88591 2.88713 2.89911 2.91743 2.91944 2.92688 2.93694 2.94014 2.94574 2.95614 2.96335 2.97661 2.98699 2.99669 3.01765 3.03047 3.04410 3.05382 3.05544 3.06194 3.07713 3.09395 3.10117 3.11893 3.12096 3.12983 3.15510 3.16911 3.17154 3.18770 3.19476 3.19831 3.20365 3.21180 3.23141 3.24354 3.26611 3.28424 3.32971 3.33970 3.35705 3.36192 3.37025 3.38424 3.41394 3.41835 3.43742 3.46962 3.50681 3.52554 3.53823 3.56743 3.59165 3.61025 3.63697 3.65484 3.67465 3.72011 3.74120 3.75817 3.76432 3.76809 3.78263 3.79674 3.82027 3.83197 3.83609 3.83733 3.85091 3.85343 3.87310 3.96856 3.97659 3.98753 4.00364 4.03365 4.07185 4.08371 4.10545 4.11155 4.12367 4.14740 4.15486 4.16319 4.16887 4.20749 4.23280 4.27015 4.32098 4.43550 4.45315 4.83238 4.85631 4.86148 4.86828 5.00345 5.02061 5.07102 5.13242 5.15246 5.28353 5.35174 5.41528 5.50756 5.66061 5.72112 5.81351 5.87888 6.32620 6.43804 6.73264 23.56879 23.68753 23.80279 23.83467 23.89168 23.90755 23.91145 23.91213 23.92080 23.92867 23.93208 23.93514 23.95796 23.98542 24.03340 24.05778 24.08662 24.09524 24.16743 24.17310 24.23641 35.56091 49.93352 49.94440 50.01028 50.05202 66.79136 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 49 F O O O O 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 H H H H H H -0.180407 -0.134747 -0.263175 -0.130110 -0.138899 0.139926 -0.188292 -0.052832 -0.310854 -0.310234 -0.603834 1.481435 -0.185083 0.736466 1.352106 -0.094582 -0.830920 -0.858604 -0.744206 -0.883207 -0.473466 0.127386 0.156155 -0.008226 -0.563135 -0.216122 -0.224604 0.158887 0.171389 0.190935 0.154002 0.158192 0.160381 0.160089 0.145759 0.159375 0.139066 0.170093 0.138293 0.146405 0.126070 0.137882 0.137427 0.152224 0.167143 0.150789 0.158632 0.166243 0.152792 -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 F O O O O N C C C C C C C C C C C C C C C C C C C C C -0.180407 -0.134747 -0.263175 -0.130110 -0.138899 0.139926 0.141983 0.292105 0.007720 -0.004386 -0.603834 1.481435 -0.025708 0.736466 1.352106 0.044483 -0.660827 -0.858604 -0.605913 -0.736803 -0.473466 0.253456 0.294037 0.129200 -0.563135 0.254033 0.253062 0.00000 3.89249409e-01 9.24500283e-01 7.17259948e-01 3.27331624e+02 2.35319585e+00 2.77496478e+02 -1.90683236e+01 1.72567014e+00 2.17151691e+02 -1.3499 -0.0002 0.0002 0.0007 2.3195 3.2258 28.5055 33.9167 36.4179 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.5047 33.9157 36.4175 46.6661 53.5078 55.4452 77.6603 85.4688 87.2992 113.6954 137.8581 139.2584 158.3709 191.5376 204.7916 210.6513 223.2326 238.9667 262.0453 289.7525 295.0209 325.7858 331.2567 345.1215 364.0399 378.8855 387.6540 417.5650 428.9619 432.4984 459.4986 474.6028 480.5830 495.4771 520.8560 541.0268 555.3749 582.5686 604.7732 624.4415 636.2871 649.2460 662.8324 692.0861 730.1824 743.3815 760.0255 763.4166 781.5579 825.3709 830.0931 836.7953 850.0555 857.9945 860.0569 879.2781 880.8995 906.0502 926.1061 958.4320 963.0677 965.3169 982.0777 996.4080 1027.3925 1030.8686 1049.0542 1063.2699 1078.7127 1088.5546 1120.6394 1127.1046 1139.8499 1164.4099 1171.0420 1171.2705 1179.5663 1183.1015 1204.2228 1208.9439 1216.6302 1243.2848 1245.0344 1257.3296 1265.0681 1273.2026 1288.7419 1298.0672 1306.0653 1320.5674 1325.0305 1327.3715 1353.5068 1355.9535 1379.1190 1390.1202 1392.6674 1418.0588 1434.9960 1440.2801 1458.9045 1477.7220 1483.2567 1485.6282 1488.7403 1496.4957 1496.9746 1497.7680 1501.9593 1504.0590 1504.4312 1535.8079 1549.3297 1610.5862 1621.9024 1635.8974 1640.7438 1652.7926 1680.3395 2980.6309 2996.5066 2997.7507 2999.1499 3011.7908 3031.5998 3055.4819 3059.1532 3090.6218 3095.2701 3127.7444 3132.8805 3133.8613 3142.7798 3162.8428 3177.8062 3183.0221 3188.4359 3199.7132 3200.6946 3203.8961 3207.6109 4.8736 4.9064 5.0266 6.2507 3.7849 3.6615 5.7561 3.8127 5.7732 4.1885 5.0850 5.0735 4.0039 3.6988 3.0456 4.0125 2.7213 4.5084 1.2095 1.5792 3.1765 3.5542 3.1185 4.8143 5.1599 6.5390 4.1492 5.4731 3.0256 1.9181 4.3265 3.3601 2.9702 5.5416 3.8410 6.8494 3.5345 3.8717 2.7739 4.3968 4.6790 6.5724 4.1432 3.3230 3.2216 4.7291 4.1813 3.5821 4.8114 4.6973 1.2633 1.5697 2.4426 2.2120 1.6770 1.6342 1.8355 4.5667 2.5978 1.8253 1.6580 1.6778 1.3460 3.1928 2.3300 2.4716 7.1356 5.4740 2.6070 1.8283 5.7573 1.3114 2.1985 2.3252 1.2769 1.2773 1.5500 1.2888 1.5963 1.3480 2.7328 1.2591 2.3156 2.7417 1.7668 2.2498 4.3038 1.6294 1.9154 2.4388 1.4156 1.2300 3.5575 1.2774 2.7935 1.2473 1.3846 1.3353 2.9875 2.7535 2.8028 1.1928 1.2980 1.0778 1.0838 1.0454 1.0452 1.1487 1.1039 1.0558 1.0769 2.5674 2.8746 6.5574 7.0658 5.6517 5.9215 9.3548 9.7953 1.0699 1.0353 1.0725 1.0350 1.0702 1.0608 1.1060 1.1063 1.0955 1.1036 1.0931 1.0991 1.0993 1.0900 1.0881 1.0886 1.0888 1.0895 1.0944 1.0951 1.0894 1.0927 0.0023 0.0033 0.0039 0.0080 0.0064 0.0066 0.0205 0.0164 0.0259 0.0319 0.0569 0.0580 0.0592 0.0799 0.0753 0.1049 0.0799 0.1517 0.0489 0.0781 0.1629 0.2223 0.2016 0.3378 0.4029 0.5531 0.3674 0.5623 0.3280 0.2114 0.5382 0.4459 0.4042 0.8016 0.6140 1.1812 0.6423 0.7742 0.5978 1.0101 1.1161 1.6323 1.0725 0.9378 1.0120 1.5398 1.4230 1.2300 1.7316 1.8854 0.5129 0.6476 1.0399 0.9594 0.7309 0.7444 0.8392 2.2088 1.3128 0.9879 0.9060 0.9212 0.7648 1.8677 1.4491 1.5475 4.6268 3.6462 1.7873 1.2764 4.2599 0.9816 1.6830 1.8575 1.0317 1.0324 1.2706 1.0629 1.3639 1.1608 2.3832 1.1467 2.1149 2.5537 1.6659 2.1488 4.2114 1.6176 1.9251 2.5059 1.4644 1.2769 3.8398 1.3837 3.1304 1.4201 1.5822 1.5821 3.6246 3.3654 3.5148 1.5346 1.6826 1.4015 1.4152 1.3794 1.3800 1.5183 1.4672 1.4073 1.4360 3.5679 4.0655 10.0218 10.9512 8.9112 9.3922 15.0565 16.2953 5.6003 5.4772 5.6785 5.4853 5.7195 5.7443 6.0835 6.1001 6.1651 6.2299 6.3005 6.3557 6.3611 6.3432 6.4135 6.4773 6.4992 6.5260 6.6017 6.6101 6.5884 6.6239 0.1168 0.2495 0.3323 0.0474 0.2977 0.1413 8.3851 7.3199 1.8545 0.5441 0.2524 0.5884 0.5017 3.1773 0.1699 6.7487 0.2581 1.2765 0.0171 0.2411 9.4032 11.3427 3.6959 3.0606 0.8439 0.2642 3.4759 1.1979 0.2940 0.2389 4.3473 0.9085 1.9147 1.2065 13.3327 29.9356 10.6252 7.8076 14.4151 5.2912 13.0113 3.6453 5.9957 8.8172 2.5906 1.6439 8.3200 6.3118 12.7974 15.5287 1.5763 31.1807 52.1781 12.1614 0.0270 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oldchk=/home/apulgar/almacen/pesticidas/H/flumorph_Z/gaussian/gas/CONF3/opt-b3l #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction flumorph_Z CONF3 gas Redundant internal coordinates found in file. 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nF0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.5433,.3712,.1171;3.7681,-1.3029,1.6118;.9069,-3.3768,-1.7295;.721,3.3669,1.151;2.5975,3.3355,-.6443;1.6134,-2.5504,.2697;1.41,-1.9162,1.5715;2.986,-3.0128,.0579;2.4414,-.8053,1.7731;3.9542,-1.8595,.3124;.6679,-2.7555,-.6962;-1.1009,-.9401,-.4342;-.7193,-2.2312,-.4844;-.1325,.181,-.5497;-2.5378,-.589,-.2711;-.2067,1.2631,.3494;.8664,.1858,-1.5185;.7127,2.302,.3068;-3.3763,-1.3274,.5769;-3.0896,.4953,-.9707;1.7386,2.2862,-.6732;1.7932,1.2304,-1.5782;-4.7262,-1.0142,.7106;-4.4371,.8199,-.8522;-5.2314,.0552,-.0116;-.2856,3.4419,2.1522;3.6724,3.3562,-1.5758;1.5413,-2.6735,2.3555;.4008,-1.5181,1.6419;3.073,-3.3864,-.9611;3.2011,-3.833,.7538;2.2557,.0084,1.0621;2.3806,-.4089,2.7883;4.9871,-2.2097,.2702;3.8087,-1.0811,-.4509;-1.4732,-3.0103,-.5287;-.993,1.2682,1.0915;.927,-.6217,-2.2372;-2.9634,-2.1472,1.1528;-2.4561,1.0835,-1.6236;2.5563,1.2107,-2.344;-5.3788,-1.5743,1.3685;-4.8742,1.6463,-1.3986;-1.288,3.4836,1.7114;-.0912,4.3641,2.697;-.2273,2.5929,2.8433;4.3248,2.4846,-1.4511;4.234,4.2627,-1.3568;3.3072,3.3954,-2.6082; 0.2396932 0.1370077 0.1032630 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= 726 RedAO= T EigKep= 1.27D-06 NBF= 726 NBsUse= 721 1.00D-06 EigRej= 9.69D-07 NBFU= 721 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= 744 744 744 744 744 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1269.33028560878 -1269.33028560879 -0.000000000010 -1269.33028561 2 1.264219043213e+03 -8.025572166820e+03 2.961235588728e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323472452 LenY= 11322904690 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.01857 1.02482 1.02672 1.03665 1.04165 1.04441 1.04950 1.05356 1.06601 1.07242 1.07443 1.07938 1.09419 1.09992 1.10651 1.11197 1.11563 1.12868 1.13348 1.14176 1.14677 1.14992 1.17114 1.17494 1.17846 1.18888 1.20194 1.21044 1.23106 1.24254 1.25455 1.26043 1.26909 1.27899 1.28669 1.29141 1.30248 1.30610 1.31319 1.33108 1.33284 1.33885 1.34456 1.36486 1.38468 1.39072 1.39552 1.40807 1.41244 1.41909 1.42830 1.43314 1.43774 1.44233 1.45516 1.46740 1.47621 1.48523 1.48938 1.50268 1.50803 1.50923 1.51833 1.52083 1.52538 1.52592 1.53994 1.54505 1.55129 1.55402 1.56155 1.56727 1.56834 1.58038 1.58409 1.58945 1.59202 1.60162 1.60848 1.61077 1.61985 1.62399 1.63070 1.63536 1.64330 1.65247 1.66014 1.66250 1.66492 1.66750 1.67430 1.68056 1.68785 1.69370 1.69945 1.70650 1.70962 1.71881 1.72674 1.73167 1.73566 1.74493 1.75199 1.75398 1.76187 1.76627 1.76867 1.77612 1.78018 1.78379 1.79120 1.80893 1.81714 1.82172 1.83189 1.85383 1.86373 1.87020 1.88885 1.89382 1.89482 1.90591 1.91277 1.91456 1.91679 1.91941 1.92914 1.93610 1.94218 1.95208 1.95708 1.96710 1.97229 1.98000 1.98667 1.98898 1.99887 2.01120 2.02167 2.02484 2.03555 2.03773 2.05267 2.05570 2.06941 2.07589 2.08926 2.08974 2.09539 2.10692 2.11241 2.11717 2.12369 2.13436 2.15055 2.16224 2.17711 2.19067 2.20143 2.21761 2.22109 2.22399 2.23251 2.23961 2.25991 2.26667 2.27697 2.28564 2.30651 2.31709 2.31990 2.32826 2.34065 2.36595 2.38443 2.39684 2.41202 2.41711 2.42947 2.43692 2.44819 2.45696 2.46740 2.47317 2.49062 2.49706 2.51456 2.51942 2.53170 2.53786 2.53961 2.54619 2.55167 2.56161 2.57655 2.58706 2.60304 2.60570 2.62190 2.62591 2.64441 2.65028 2.66197 2.68081 2.68289 2.70657 2.71104 2.71675 2.72035 2.72526 2.73129 2.74683 2.75278 2.75935 2.77530 2.77911 2.79196 2.80235 2.80840 2.82008 2.82149 2.82777 2.82877 2.83257 2.84824 2.84845 2.86454 2.87224 2.87668 2.88591 2.88713 2.89911 2.91743 2.91944 2.92688 2.93694 2.94014 2.94574 2.95614 2.96335 2.97661 2.98699 2.99669 3.01765 3.03047 3.04410 3.05382 3.05544 3.06194 3.07713 3.09395 3.10117 3.11893 3.12096 3.12983 3.15510 3.16911 3.17154 3.18770 3.19476 3.19831 3.20365 3.21180 3.23141 3.24354 3.26611 3.28424 3.32971 3.33970 3.35705 3.36192 3.37025 3.38424 3.41394 3.41835 3.43742 3.46962 3.50681 3.52554 3.53823 3.56743 3.59165 3.61025 3.63697 3.65484 3.67465 3.72011 3.74120 3.75817 3.76432 3.76809 3.78263 3.79674 3.82027 3.83197 3.83609 3.83733 3.85091 3.85343 3.87310 3.96856 3.97659 3.98753 4.00364 4.03365 4.07185 4.08371 4.10545 4.11155 4.12367 4.14740 4.15486 4.16319 4.16887 4.20749 4.23280 4.27015 4.32098 4.43550 4.45315 4.83238 4.85631 4.86148 4.86828 5.00345 5.02061 5.07102 5.13242 5.15246 5.28353 5.35174 5.41528 5.50756 5.66061 5.72112 5.81351 5.87888 6.32620 6.43804 6.73264 23.56879 23.68753 23.80279 23.83467 23.89168 23.90755 23.91145 23.91213 23.92080 23.92867 23.93208 23.93514 23.95796 23.98542 24.03340 24.05778 24.08662 24.09524 24.16743 24.17310 24.23641 35.56091 49.93352 49.94440 50.01028 50.05202 66.79136 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 49 F O O O O 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 H H H H H H -0.180407 -0.134747 -0.263175 -0.130110 -0.138899 0.139926 -0.188292 -0.052832 -0.310854 -0.310234 -0.603834 1.481435 -0.185083 0.736466 1.352106 -0.094582 -0.830920 -0.858604 -0.744206 -0.883207 -0.473465 0.127386 0.156155 -0.008226 -0.563135 -0.216122 -0.224604 0.158887 0.171389 0.190935 0.154002 0.158192 0.160381 0.160089 0.145759 0.159375 0.139066 0.170093 0.138293 0.146405 0.126070 0.137882 0.137427 0.152224 0.167143 0.150789 0.158632 0.166243 0.152792 0.00000 0.9894 2.3498 1.8231 3.1344 -164.9474 -163.7422 -156.9159 3.4189 -12.2226 -12.7082 -3.0789 -1.8737 4.9526 3.4189 -12.2226 -12.7082 141.9967 46.6107 25.9065 -8.4914 3.3541 -51.3408 -8.7472 50.7973 43.9911 -9.2298 -8746.3747 -4491.8065 -1382.1589 165.8043 -235.9825 1.5608 -121.1489 -36.1481 -8.5822 -1847.0486 -1557.2169 -954.1024 -111.6702 -58.6652 51.6563 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2023-01-19T00:00:00.000 0 Wavefunction flumorph_Z CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1269.3302856 RMSD=1.307e-09 Dipole=0.4361463,0.874016,0.7526953 Quadrupole=-0.9503374,-1.5459891,2.4963265,3.136788,-10.031392,-8.5700479 PG=C01 [X(C21H22F1N1O4)] 0 -6.4326508829 0.9421163416 -0.1437972515 0 3.6164836661 -1.659843663 1.7551800053 0 0.7366701123 -3.4152879699 -1.7487251751 0 1.0121223621 3.2675886903 1.2634088184 0 2.9567229267 3.1021128791 -0.4501642395 0 1.423014697 -2.6891309952 0.2959705054 0 1.2179857216 -2.0622040511 1.6010140284 0 2.757997704 -3.2669185478 0.1333103553 0 2.3323487636 -1.0501468416 1.8699972172 0 3.8108964205 -2.2080165847 0.4534302676 0 0.5070979789 -2.7932988112 -0.7137253063 0 -1.1064169905 -0.8339211242 -0.4892602946 0 -0.8371206949 -2.1525444526 -0.5504347678 0 -0.0396527616 0.1992771854 -0.5394563132 0 -2.5130176758 -0.3604200068 -0.380393769 0 -0.059028753 1.2679333307 0.3784302866 0 0.9979487694 0.1328219182 -1.464253797 0 0.948468413 2.2223467352 0.3972423384 0 -3.4496122618 -1.0366724099 0.4150285193 0 -2.9363438078 0.7802835492 -1.0798948912 0 2.0117016351 2.1332253567 -0.5380836471 0 2.0141137767 1.0926260719 -1.4620429166 0 -4.7716266935 -0.6081138044 0.4974547487 0 -4.2543520292 1.2202180529 -1.0123803074 0 -5.1489865994 0.5139871745 -0.222876723 0 -0.0276048238 3.4136094897 2.2219866438 0 4.0697577949 3.0441969146 -1.3341059547 0 1.2475815948 -2.8415906365 2.3736934884 0 0.2452398081 -1.5779942633 1.6364782961 0 2.8573218386 -3.6290317676 -0.8887102388 0 2.8695642485 -4.1149255243 0.8202609295 0 2.2502074386 -0.210991959 1.1691968903 0 2.2612726145 -0.6676482971 2.8899294377 0 4.8101574061 -2.6471629989 0.448130824 0 3.7680350872 -1.4067054424 -0.2986926371 0 -1.6533773978 -2.8613191698 -0.6434249316 0 -0.8741480267 1.3294260508 1.0861081589 0 1.0197680846 -0.664248837 -2.1966423327 0 -3.1359196823 -1.899554236 0.9906413405 0 -2.2255428262 1.3215898858 -1.6924252946 0 2.805982104 1.0189631646 -2.1947350025 0 -5.4992476772 -1.1197962863 1.1147944495 0 -4.5928479276 2.0912760487 -1.5592856743 0 -1.0019401383 3.5511334129 1.7395944564 0 0.2220575595 4.3055518312 2.7940229908 0 -0.074502863 2.5509181578 2.8967972104 0 4.6373541272 2.1163903574 -1.2001188373 0 4.6980713166 3.8936750093 -1.0721481473 0 3.7556941503 3.1333178762 -2.380129531 Gaussian 16 19-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C21H22FNO4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=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 0 349.22740319999974 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nF0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.4327,.9421,-.1438;3.6165,-1.6598,1.7552;.7367,-3.4153,-1.7487;1.0121,3.2676,1.2634;2.9567,3.1021,-.4502;1.423,-2.6891,.296;1.218,-2.0622,1.601;2.758,-3.2669,.1333;2.3323,-1.0501,1.87;3.8109,-2.208,.4534;.5071,-2.7933,-.7137;-1.1064,-.8339,-.4893;-.8371,-2.1525,-.5504;-.0397,.1993,-.5395;-2.513,-.3604,-.3804;-.059,1.2679,.3784;.9979,.1328,-1.4643;.9485,2.2223,.3972;-3.4496,-1.0367,.415;-2.9363,.7803,-1.0799;2.0117,2.1332,-.5381;2.0141,1.0926,-1.462;-4.7716,-.6081,.4975;-4.2544,1.2202,-1.0124;-5.149,.514,-.2229;-.0276,3.4136,2.222;4.0698,3.0442,-1.3341;1.2476,-2.8416,2.3737;.2452,-1.578,1.6365;2.8573,-3.629,-.8887;2.8696,-4.1149,.8203;2.2502,-.211,1.1692;2.2613,-.6676,2.8899;4.8102,-2.6472,.4481;3.768,-1.4067,-.2987;-1.6534,-2.8613,-.6434;-.8741,1.3294,1.0861;1.0198,-.6642,-2.1966;-3.1359,-1.8996,.9906;-2.2255,1.3216,-1.6924;2.806,1.019,-2.1947;-5.4992,-1.1198,1.1148;-4.5928,2.0913,-1.5593;-1.0019,3.5511,1.7396;.2221,4.3056,2.794;-.0745,2.5509,2.8968;4.6374,2.1164,-1.2001;4.6981,3.8937,-1.0721;3.7557,3.1333,-2.3801; oldchk=/home/apulgar/almacen/pesticidas/H/flumorph_Z/gaussian/gas/CONF3/opt-b3l #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 flumorph_Z CONF3 gas 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 49 19 16 16 16 16 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 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 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 1 1 1 1 1 1 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 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 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 753 A 726 A 726 1148 753 98 98 2530.8455987186 49 49 49 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 -0.0583494485 0.000000 10.552792 0.000000 8.541776 4.863359 0.000000 7.925446 5.595009 7.335507 0.000000 9.639491 5.289145 7.006526 2.597150 0.000000 8.665497 2.828433 2.275775 6.048742 6.037175 0.000000 8.402532 2.436894 3.644620 5.344441 5.822432 1.462263 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0.2396932 0.1370077 0.1032630 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= 726 RedAO= T EigKep= 1.27D-06 NBF= 726 NBsUse= 721 1.00D-06 EigRej= 9.69D-07 NBFU= 721 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= 744 744 744 744 744 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1269.33028560878 -1269.33028561 1 1.264219043064e+03 -8.025572166535e+03 2.961235588592e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323472452 LenY= 11322904690 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 3.8525 321.83 0.0827 0.000 97 99 0.10900 98 99 0.68736 -1269.18870776 2 Singlet-A 4.3242 286.72 0.0071 0.000 98 100 0.67970 3 Singlet-A 4.3398 285.69 0.0145 0.000 96 99 0.42135 97 99 0.53818 4 Singlet-A 4.3775 283.23 0.1150 0.000 95 99 0.21605 96 99 0.51641 97 99 -0.37604 5 Singlet-A 4.6741 265.26 0.0279 0.000 94 99 0.20063 95 99 0.44810 98 101 0.37050 98 102 0.24116 6 Singlet-A 4.7570 260.63 0.0310 0.000 94 99 0.14114 95 99 -0.39733 96 100 -0.12360 97 99 -0.12743 97 100 0.19889 98 101 0.44438 7 Singlet-A 4.8393 256.20 0.0681 0.000 93 99 0.21941 94 99 -0.21018 95 99 0.21907 96 99 -0.10071 96 100 -0.27902 97 99 0.11809 97 100 0.46894 8 Singlet-A 4.9183 252.09 0.2404 0.000 94 99 0.28079 96 99 0.10902 97 100 0.10552 97 101 0.13610 98 101 -0.33504 98 102 0.45577 9 Singlet-A 5.0103 247.46 0.0475 0.000 94 99 0.48215 96 100 0.17653 97 100 0.24237 97 101 -0.20308 98 102 -0.29734 10 Singlet-A 5.0380 246.10 0.0071 0.000 93 99 -0.11730 94 99 -0.19555 96 100 0.52363 97 100 0.33727 97 102 -0.10601 98 102 0.13082 PT27431.200S 2023-01-19T19:07:53.000 -24.69731 -19.16697 -19.16591 -19.13193 -19.08689 -14.34894 -10.27683 -10.27181 -10.24917 -10.24824 -10.23560 -10.23543 -10.22421 -10.22290 -10.21508 -10.20658 -10.20655 -10.20177 -10.19800 -10.19641 -10.19556 -10.19499 -10.19446 -10.18767 -10.18708 -10.18642 -10.18284 -1.23586 -1.09301 -1.07310 -1.04984 -1.03764 -0.94101 -0.89057 -0.87256 -0.82704 -0.78777 -0.77846 -0.77503 -0.76470 -0.75780 -0.72823 -0.72185 -0.70491 -0.67241 -0.65528 -0.64220 -0.62197 -0.61707 -0.61555 -0.58243 -0.56163 -0.55965 -0.55123 -0.52940 -0.52377 -0.51168 -0.50202 -0.49477 -0.49207 -0.48730 -0.48358 -0.48139 -0.47899 -0.47671 -0.46725 -0.46552 -0.46379 -0.45328 -0.44844 -0.44105 -0.43594 -0.43017 -0.41930 -0.41874 -0.41119 -0.40740 -0.40370 -0.39408 -0.38650 -0.37906 -0.37411 -0.37102 -0.36490 -0.36087 -0.34931 -0.34308 -0.34209 -0.33953 -0.32406 -0.30401 -0.28280 -0.28011 -0.26352 -0.26266 -0.24348 -0.24046 -0.21991 -0.05857 -0.03888 -0.02487 -0.01578 -0.00919 -0.00364 0.00282 0.00653 0.01053 0.01227 0.01826 0.02189 0.02503 0.02726 0.03382 0.03479 0.03927 0.04356 0.04475 0.04641 0.05087 0.05385 0.05701 0.06054 0.06254 0.06807 0.07129 0.07684 0.07789 0.08357 0.08820 0.08981 0.09247 0.09669 0.09939 0.10334 0.10684 0.11005 0.11025 0.11208 0.11537 0.11883 0.12064 0.12480 0.12749 0.12992 0.13287 0.13453 0.13725 0.13874 0.14060 0.14585 0.14945 0.15116 0.15283 0.15492 0.15579 0.15919 0.16337 0.16452 0.16995 0.17168 0.17298 0.17570 0.17672 0.18159 0.18351 0.18540 0.18676 0.18858 0.19190 0.19482 0.19665 0.19791 0.20098 0.20133 0.20695 0.20804 0.21010 0.21186 0.21385 0.21724 0.21893 0.22076 0.22554 0.22703 0.22785 0.23263 0.23468 0.23744 0.24204 0.24550 0.24651 0.24909 0.25011 0.25370 0.25538 0.26158 0.26217 0.26484 0.26539 0.26908 0.27327 0.27459 0.27493 0.27812 0.28424 0.28546 0.29220 0.29632 0.30009 0.30268 0.30381 0.30815 0.30875 0.31176 0.31496 0.31812 0.32033 0.32368 0.32663 0.32925 0.33197 0.33401 0.33946 0.34235 0.34466 0.34932 0.35040 0.35297 0.35714 0.36263 0.36380 0.36735 0.37337 0.37537 0.37736 0.38091 0.38572 0.38795 0.39144 0.39543 0.40053 0.40481 0.40994 0.41774 0.42049 0.42754 0.43537 0.44343 0.44713 0.44996 0.45490 0.46003 0.46361 0.47420 0.48016 0.48686 0.49456 0.49714 0.50087 0.50146 0.51104 0.51978 0.52014 0.52571 0.53250 0.55017 0.55294 0.55540 0.55865 0.56389 0.56493 0.57533 0.57844 0.58225 0.58508 0.59257 0.59695 0.59775 0.60140 0.60846 0.61263 0.62121 0.62539 0.62687 0.63151 0.63663 0.64009 0.64570 0.64999 0.65499 0.65855 0.66157 0.66574 0.67150 0.67272 0.67698 0.68177 0.68253 0.68904 0.69268 0.69658 0.70392 0.70586 0.70868 0.71092 0.71382 0.72145 0.72321 0.73012 0.73125 0.73672 0.73808 0.74271 0.74534 0.74778 0.75034 0.75670 0.76403 0.76524 0.77920 0.78080 0.78439 0.79160 0.79613 0.80129 0.80560 0.81884 0.82294 0.82922 0.84124 0.84341 0.85062 0.86451 0.86976 0.88425 0.88749 0.89309 0.89607 0.90234 0.91091 0.91153 0.91983 0.93063 0.93358 0.94623 0.96546 0.97050 0.97506 0.97892 0.98409 0.98839 0.99373 0.99979 1.01167 1.01857 1.02482 1.02672 1.03665 1.04165 1.04441 1.04950 1.05356 1.06601 1.07242 1.07443 1.07938 1.09419 1.09992 1.10651 1.11197 1.11563 1.12868 1.13348 1.14176 1.14677 1.14992 1.17114 1.17494 1.17846 1.18888 1.20194 1.21044 1.23106 1.24254 1.25455 1.26043 1.26909 1.27899 1.28669 1.29141 1.30248 1.30610 1.31319 1.33108 1.33284 1.33885 1.34456 1.36486 1.38468 1.39072 1.39552 1.40807 1.41244 1.41909 1.42830 1.43314 1.43774 1.44233 1.45516 1.46740 1.47621 1.48523 1.48938 1.50268 1.50803 1.50923 1.51833 1.52083 1.52538 1.52592 1.53994 1.54505 1.55129 1.55402 1.56155 1.56727 1.56834 1.58038 1.58409 1.58945 1.59202 1.60162 1.60848 1.61077 1.61985 1.62399 1.63070 1.63536 1.64330 1.65247 1.66014 1.66250 1.66492 1.66750 1.67430 1.68056 1.68785 1.69370 1.69945 1.70650 1.70962 1.71881 1.72674 1.73167 1.73566 1.74493 1.75199 1.75398 1.76187 1.76627 1.76867 1.77612 1.78018 1.78379 1.79120 1.80893 1.81714 1.82172 1.83189 1.85383 1.86373 1.87020 1.88885 1.89382 1.89482 1.90591 1.91277 1.91456 1.91679 1.91941 1.92914 1.93610 1.94218 1.95208 1.95708 1.96710 1.97229 1.98000 1.98667 1.98898 1.99887 2.01120 2.02167 2.02484 2.03555 2.03773 2.05267 2.05570 2.06941 2.07589 2.08926 2.08974 2.09539 2.10692 2.11241 2.11717 2.12369 2.13436 2.15055 2.16224 2.17711 2.19067 2.20143 2.21761 2.22109 2.22399 2.23251 2.23961 2.25991 2.26667 2.27697 2.28564 2.30651 2.31709 2.31990 2.32826 2.34065 2.36595 2.38443 2.39684 2.41202 2.41711 2.42947 2.43692 2.44819 2.45696 2.46740 2.47317 2.49062 2.49706 2.51456 2.51942 2.53170 2.53786 2.53961 2.54619 2.55167 2.56161 2.57655 2.58706 2.60304 2.60570 2.62190 2.62591 2.64441 2.65028 2.66197 2.68081 2.68289 2.70657 2.71104 2.71675 2.72035 2.72526 2.73129 2.74683 2.75278 2.75935 2.77530 2.77911 2.79196 2.80235 2.80840 2.82008 2.82149 2.82777 2.82877 2.83257 2.84824 2.84845 2.86454 2.87224 2.87668 2.88591 2.88713 2.89911 2.91743 2.91944 2.92688 2.93694 2.94014 2.94574 2.95614 2.96335 2.97661 2.98699 2.99669 3.01765 3.03047 3.04410 3.05382 3.05544 3.06194 3.07713 3.09395 3.10117 3.11893 3.12096 3.12983 3.15510 3.16911 3.17154 3.18770 3.19476 3.19831 3.20365 3.21180 3.23141 3.24354 3.26611 3.28424 3.32971 3.33970 3.35705 3.36192 3.37025 3.38424 3.41394 3.41835 3.43742 3.46962 3.50681 3.52554 3.53823 3.56743 3.59165 3.61025 3.63697 3.65484 3.67465 3.72011 3.74120 3.75817 3.76432 3.76809 3.78263 3.79674 3.82027 3.83197 3.83609 3.83733 3.85091 3.85343 3.87310 3.96856 3.97659 3.98753 4.00364 4.03365 4.07185 4.08371 4.10545 4.11155 4.12367 4.14740 4.15486 4.16319 4.16887 4.20749 4.23280 4.27015 4.32098 4.43550 4.45315 4.83238 4.85631 4.86148 4.86828 5.00345 5.02061 5.07102 5.13242 5.15246 5.28353 5.35174 5.41528 5.50756 5.66061 5.72112 5.81351 5.87888 6.32620 6.43804 6.73264 23.56879 23.68753 23.80279 23.83467 23.89168 23.90755 23.91145 23.91213 23.92080 23.92867 23.93208 23.93514 23.95796 23.98542 24.03340 24.05778 24.08662 24.09524 24.16743 24.17310 24.23641 35.56091 49.93352 49.94440 50.01028 50.05202 66.79136 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 49 F O O O O 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 H H H H H H -0.180407 -0.134747 -0.263175 -0.130110 -0.138899 0.139926 -0.188292 -0.052832 -0.310854 -0.310234 -0.603834 1.481435 -0.185083 0.736466 1.352106 -0.094582 -0.830920 -0.858604 -0.744206 -0.883207 -0.473465 0.127386 0.156155 -0.008226 -0.563135 -0.216122 -0.224604 0.158887 0.171389 0.190935 0.154002 0.158192 0.160381 0.160089 0.145759 0.159375 0.139066 0.170093 0.138293 0.146405 0.126070 0.137882 0.137427 0.152224 0.167143 0.150789 0.158632 0.166243 0.152792 -0.00000 0.9894 2.3498 1.8231 3.1344 -164.9474 -163.7422 -156.9159 3.4189 -12.2226 -12.7082 -3.0789 -1.8737 4.9526 3.4189 -12.2226 -12.7082 141.9967 46.6107 25.9065 -8.4914 3.3541 -51.3408 -8.7472 50.7973 43.9911 -9.2298 -8746.3745 -4491.8065 -1382.1589 165.8044 -235.9825 1.5608 -121.1489 -36.1481 -8.5822 -1847.0486 -1557.2169 -954.1024 -111.6702 -58.6652 51.6563 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2023-01-19T00:00:00.000 0 Electronic spectrum flumorph_Z CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1269.3302856 RMSD=5.580e-09 PG=C01 [X(C21H22F1N1O4)] 0 -6.4326508829 0.9421163416 -0.1437972515 0 3.6164836661 -1.659843663 1.7551800053 0 0.7366701123 -3.4152879699 -1.7487251751 0 1.0121223621 3.2675886903 1.2634088184 0 2.9567229267 3.1021128791 -0.4501642395 0 1.423014697 -2.6891309952 0.2959705054 0 1.2179857216 -2.0622040511 1.6010140284 0 2.757997704 -3.2669185478 0.1333103553 0 2.3323487636 -1.0501468416 1.8699972172 0 3.8108964205 -2.2080165847 0.4534302676 0 0.5070979789 -2.7932988112 -0.7137253063 0 -1.1064169905 -0.8339211242 -0.4892602946 0 -0.8371206949 -2.1525444526 -0.5504347678 0 -0.0396527616 0.1992771854 -0.5394563132 0 -2.5130176758 -0.3604200068 -0.380393769 0 -0.059028753 1.2679333307 0.3784302866 0 0.9979487694 0.1328219182 -1.464253797 0 0.948468413 2.2223467352 0.3972423384 0 -3.4496122618 -1.0366724099 0.4150285193 0 -2.9363438078 0.7802835492 -1.0798948912 0 2.0117016351 2.1332253567 -0.5380836471 0 2.0141137767 1.0926260719 -1.4620429166 0 -4.7716266935 -0.6081138044 0.4974547487 0 -4.2543520292 1.2202180529 -1.0123803074 0 -5.1489865994 0.5139871745 -0.222876723 0 -0.0276048238 3.4136094897 2.2219866438 0 4.0697577949 3.0441969146 -1.3341059547 0 1.2475815948 -2.8415906365 2.3736934884 0 0.2452398081 -1.5779942633 1.6364782961 0 2.8573218386 -3.6290317676 -0.8887102388 0 2.8695642485 -4.1149255243 0.8202609295 0 2.2502074386 -0.210991959 1.1691968903 0 2.2612726145 -0.6676482971 2.8899294377 0 4.8101574061 -2.6471629989 0.448130824 0 3.7680350872 -1.4067054424 -0.2986926371 0 -1.6533773978 -2.8613191698 -0.6434249316 0 -0.8741480267 1.3294260508 1.0861081589 0 1.0197680846 -0.664248837 -2.1966423327 0 -3.1359196823 -1.899554236 0.9906413405 0 -2.2255428262 1.3215898858 -1.6924252946 0 2.805982104 1.0189631646 -2.1947350025 0 -5.4992476772 -1.1197962863 1.1147944495 0 -4.5928479276 2.0912760487 -1.5592856743 0 -1.0019401383 3.5511334129 1.7395944564 0 0.2220575595 4.3055518312 2.7940229908 0 -0.074502863 2.5509181578 2.8967972104 0 4.6373541272 2.1163903574 -1.2001188373 0 4.6980713166 3.8936750093 -1.0721481473 0 3.7556941503 3.1333178762 -2.380129531 Gaussian 16 19-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C21H22FNO4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=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 0 349.22740319999974 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oldchk=/home/apulgar/almacen/pesticidas/H/flumorph_Z/gaussian/gas/CONF3/opt-b3l #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point flumorph_Z CONF3 gas 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 49 19 16 16 16 16 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 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 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 1 1 1 1 1 1 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1413 A 1251 A 1251 1808 1413 98 98 2530.8455987186 49 49 49 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 -0.0583494485 0.000000 10.552792 0.000000 8.541776 4.863359 0.000000 7.925446 5.595009 7.335507 0.000000 9.639491 5.289145 7.006526 2.597150 0.000000 8.665497 2.828433 2.275775 6.048742 6.037175 0.000000 8.402532 2.436894 3.644620 5.344441 5.822432 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nF0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.5433,.3712,.1171;3.7681,-1.3029,1.6118;.9069,-3.3768,-1.7295;.721,3.3669,1.151;2.5975,3.3355,-.6443;1.6134,-2.5504,.2697;1.41,-1.9162,1.5715;2.986,-3.0128,.0579;2.4414,-.8053,1.7731;3.9542,-1.8595,.3124;.6679,-2.7555,-.6962;-1.1009,-.9401,-.4342;-.7193,-2.2312,-.4844;-.1325,.181,-.5497;-2.5378,-.589,-.2711;-.2067,1.2631,.3494;.8664,.1858,-1.5185;.7127,2.302,.3068;-3.3763,-1.3274,.5769;-3.0896,.4953,-.9707;1.7386,2.2862,-.6732;1.7932,1.2304,-1.5782;-4.7262,-1.0142,.7106;-4.4371,.8199,-.8522;-5.2314,.0552,-.0116;-.2856,3.4419,2.1522;3.6724,3.3562,-1.5758;1.5413,-2.6735,2.3555;.4008,-1.5181,1.6419;3.073,-3.3864,-.9611;3.2011,-3.833,.7538;2.2557,.0084,1.0621;2.3806,-.4089,2.7883;4.9871,-2.2097,.2702;3.8087,-1.0811,-.4509;-1.4732,-3.0103,-.5287;-.993,1.2682,1.0915;.927,-.6217,-2.2372;-2.9634,-2.1472,1.1528;-2.4561,1.0835,-1.6236;2.5563,1.2107,-2.344;-5.3788,-1.5743,1.3685;-4.8742,1.6463,-1.3986;-1.288,3.4836,1.7114;-.0912,4.3641,2.697;-.2273,2.5929,2.8433;4.3248,2.4846,-1.4511;4.234,4.2627,-1.3568;3.3072,3.3954,-2.6082; 0.2396932 0.1370077 0.1032630 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= 1251 RedAO= T EigKep= 1.10D-06 NBF= 1251 NBsUse= 1243 1.00D-06 EigRej= 8.78D-07 NBFU= 1243 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1398 1388 1389 1392 1398 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1269.33611131192 -1269.41868978085 -0.082578468932 -1269.41867298548 0.000016795372 -1269.41908499865 -0.000412013171 -1269.41916301530 -0.000078016642 -1269.41917289132 -0.000009876026 -1269.41917391558 -0.000001024257 -1269.41917404058 -0.000000125001 -1269.41917405129 -0.000000010707 -1269.41917405280 -0.000000001512 -1269.41917405302 -0.000000000222 -1269.41917405289 0.000000000131 -1269.41917405 12 1.263820948407e+03 -8.025710063479e+03 2.961682691749e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320603464 LenY= 11318605482 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.94627 1.95037 1.95467 1.96673 1.97133 1.97996 1.98409 1.99246 2.00207 2.00311 2.00986 2.01502 2.02139 2.02578 2.03156 2.04957 2.05649 2.06217 2.06370 2.07013 2.07783 2.08249 2.09718 2.09933 2.10522 2.11081 2.11551 2.11974 2.12525 2.13027 2.13684 2.14789 2.15609 2.16073 2.16580 2.16835 2.17581 2.17979 2.19160 2.19984 2.20439 2.21100 2.21438 2.21976 2.22644 2.23097 2.24585 2.25158 2.26549 2.27511 2.28353 2.28904 2.29518 2.29887 2.31133 2.32793 2.33089 2.36168 2.36850 2.37403 2.38853 2.40417 2.41144 2.42404 2.42777 2.43383 2.45043 2.46312 2.47120 2.47607 2.49503 2.49899 2.50896 2.52181 2.54287 2.55230 2.56803 2.57481 2.58110 2.59682 2.61859 2.62534 2.64532 2.65445 2.66647 2.67070 2.69623 2.70545 2.71729 2.72507 2.74414 2.75113 2.75177 2.75236 2.77161 2.77857 2.78454 2.78897 2.80118 2.80555 2.81225 2.82071 2.82441 2.83314 2.83419 2.84765 2.85361 2.85749 2.86773 2.87148 2.87759 2.88477 2.88864 2.89131 2.89252 2.89936 2.90036 2.90576 2.91031 2.91370 2.92209 2.93082 2.93853 2.94218 2.94724 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4.85130 4.87789 4.88271 4.90041 4.92178 4.93924 4.95340 4.96007 4.96338 5.01462 5.04260 5.06585 5.08803 5.10423 5.14243 5.15919 5.17294 5.18507 5.20512 5.22103 5.22715 5.26073 5.29688 5.30799 5.31122 5.31853 5.33186 5.38080 5.39703 5.40731 5.41392 5.46140 5.46390 5.47478 5.48585 5.50283 5.52339 5.53767 5.54192 5.54871 5.58048 5.59558 5.61904 5.62781 5.63049 5.65030 5.65671 5.67825 5.68511 5.69829 5.72666 5.74287 5.74823 5.75514 5.77766 5.80297 5.83060 5.84872 5.85986 5.86308 5.86787 5.88923 5.89084 5.89933 5.91534 5.92489 5.92857 5.94538 5.95921 5.97569 5.98296 6.01007 6.01096 6.02444 6.05718 6.13727 6.16668 6.17512 6.26361 6.29436 6.33426 6.44602 6.45478 6.49235 6.51054 6.52330 6.57792 6.58581 6.62749 6.65700 6.71075 6.74784 6.75383 6.75796 6.77003 6.84926 6.86657 6.92393 6.93658 6.94627 7.09117 7.13621 7.13925 7.15540 7.19659 7.20201 7.21851 7.23728 7.23750 7.25569 7.25723 7.26222 7.26542 7.27657 7.28965 7.31445 7.31825 7.33571 7.33986 7.34149 7.34606 7.35736 7.35963 7.37136 7.38556 7.40158 7.40673 7.41805 7.43175 7.44544 7.45526 7.45950 7.46730 7.47953 7.49455 7.50908 7.51769 7.52532 7.53197 7.53802 7.54974 7.56689 7.57610 7.58711 7.60549 7.61329 7.61779 7.62899 7.64536 7.67310 7.68476 7.69602 7.71667 7.72186 7.74641 7.76758 7.78079 7.78743 7.85151 7.86221 7.87229 7.88581 7.90865 7.91351 7.92934 7.94500 7.94728 7.96516 7.96707 7.97601 7.99461 8.00059 8.01120 8.04925 8.05557 8.08275 8.09809 8.10358 8.11649 8.12375 8.15619 8.18257 8.20283 8.24866 8.26398 8.26803 8.29300 8.30073 8.31959 8.32939 8.33432 8.35762 8.37689 8.40638 8.43219 8.45330 8.47027 8.51126 8.53031 8.57237 8.58196 8.71368 8.75283 8.86635 8.97381 9.36637 9.38464 10.58549 10.68768 10.93298 11.26158 11.47928 14.42136 14.44218 14.45448 14.46482 14.49187 14.49965 14.50839 14.52333 14.57491 14.57750 14.58427 14.70467 14.85924 14.92962 14.93704 15.04708 15.09459 15.12167 15.13312 15.17552 19.32900 19.34509 19.38346 19.48100 19.74143 24.07062 24.22148 24.30221 24.30729 24.33908 24.35817 24.47231 24.50696 24.54168 24.92691 24.95716 24.99429 25.00864 25.16710 25.34906 25.36441 25.41497 25.42104 25.67653 25.77450 25.80143 36.14799 50.24472 50.26461 50.29875 50.48585 67.01804 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 49 F O O O O 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 H H H H H H -0.541832 -0.707516 -0.785984 -0.657409 -0.671628 -0.485947 0.045615 -0.009487 -0.205277 0.010447 0.574713 1.147959 -0.426216 1.237803 0.792322 -0.554125 -0.530842 0.405187 -0.119369 -0.288469 0.136951 -0.900610 -0.340933 -0.278697 -0.073183 -0.180400 -0.199591 0.131008 0.227072 0.184639 0.147335 0.280226 0.142704 0.139528 0.179127 0.150680 0.152023 0.171152 0.152488 0.156225 0.139974 0.147515 0.147961 0.167039 0.143475 0.167695 0.174141 0.143258 0.161257 -0.00000 0.9575 2.4612 1.8731 3.2377 -163.6046 -162.8889 -156.7805 3.5665 -11.2978 -12.4231 -2.5133 -1.7975 4.3108 3.5665 -11.2978 -12.4231 132.3411 49.2338 25.4336 -7.3207 4.0002 -47.8071 -8.3597 49.1631 43.6168 -8.9742 -8653.3116 -4467.8228 -1382.7660 154.6054 -219.1564 7.5861 -118.0824 -31.6758 -8.3165 -1849.7867 -1553.4696 -954.7727 -105.8830 -52.8904 49.5781 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2023-01-19T00:00:00.000 0 Single Point flumorph_Z CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1269.4191741 RMSD=6.817e-09 Dipole=0.4266005,0.9184064,0.7727189 Quadrupole=-0.5778897,-1.5111686,2.0890582,3.1934317,-9.2889713,-8.4079576 PG=C01 [X(C21H22F1N1O4)] 0 -6.4326508829 0.9421163416 -0.1437972515 0 3.6164836661 -1.659843663 1.7551800053 0 0.7366701123 -3.4152879699 -1.7487251751 0 1.0121223621 3.2675886903 1.2634088184 0 2.9567229267 3.1021128791 -0.4501642395 0 1.423014697 -2.6891309952 0.2959705054 0 1.2179857216 -2.0622040511 1.6010140284 0 2.757997704 -3.2669185478 0.1333103553 0 2.3323487636 -1.0501468416 1.8699972172 0 3.8108964205 -2.2080165847 0.4534302676 0 0.5070979789 -2.7932988112 -0.7137253063 0 -1.1064169905 -0.8339211242 -0.4892602946 0 -0.8371206949 -2.1525444526 -0.5504347678 0 -0.0396527616 0.1992771854 -0.5394563132 0 -2.5130176758 -0.3604200068 -0.380393769 0 -0.059028753 1.2679333307 0.3784302866 0 0.9979487694 0.1328219182 -1.464253797 0 0.948468413 2.2223467352 0.3972423384 0 -3.4496122618 -1.0366724099 0.4150285193 0 -2.9363438078 0.7802835492 -1.0798948912 0 2.0117016351 2.1332253567 -0.5380836471 0 2.0141137767 1.0926260719 -1.4620429166 0 -4.7716266935 -0.6081138044 0.4974547487 0 -4.2543520292 1.2202180529 -1.0123803074 0 -5.1489865994 0.5139871745 -0.222876723 0 -0.0276048238 3.4136094897 2.2219866438 0 4.0697577949 3.0441969146 -1.3341059547 0 1.2475815948 -2.8415906365 2.3736934884 0 0.2452398081 -1.5779942633 1.6364782961 0 2.8573218386 -3.6290317676 -0.8887102388 0 2.8695642485 -4.1149255243 0.8202609295 0 2.2502074386 -0.210991959 1.1691968903 0 2.2612726145 -0.6676482971 2.8899294377 0 4.8101574061 -2.6471629989 0.448130824 0 3.7680350872 -1.4067054424 -0.2986926371 0 -1.6533773978 -2.8613191698 -0.6434249316 0 -0.8741480267 1.3294260508 1.0861081589 0 1.0197680846 -0.664248837 -2.1966423327 0 -3.1359196823 -1.899554236 0.9906413405 0 -2.2255428262 1.3215898858 -1.6924252946 0 2.805982104 1.0189631646 -2.1947350025 0 -5.4992476772 -1.1197962863 1.1147944495 0 -4.5928479276 2.0912760487 -1.5592856743 0 -1.0019401383 3.5511334129 1.7395944564 0 0.2220575595 4.3055518312 2.7940229908 0 -0.074502863 2.5509181578 2.8967972104 0 4.6373541272 2.1163903574 -1.2001188373 0 4.6980713166 3.8936750093 -1.0721481473 0 3.7556941503 3.1333178762 -2.380129531