Gaussian 16 GINC-FUENTIDUENYA APULGAR Optimization flumorph_Z CONF1 octanol 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 scrf=(smd,Solvent=n-Octanol) 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:-6.6476,.673,.1984;3.3494,-1.6216,2.0256;.8028,-2.8173,-1.949;2.9054,1.6567,-1.6949;2.7593,3.2648,.3006;1.3552,-2.436,.2075;1.028,-2.1553,1.5937;2.7367,-2.8484,.0247;2.0215,-1.167,2.1771;3.6598,-1.8275,.6655;.5001,-2.4092,-.83;-1.2367,-.6315,-.3557;-.8841,-1.8997,-.6145;-.2384,.4478,-.2006;-2.6653,-.2792,-.1975;.8352,.5586,-1.0943;-.3191,1.3391,.8583;1.8281,1.5004,-.9025;-3.5549,-1.157,.4242;-3.1603,.9368,-.6716;1.7494,2.385,.1932;.6688,2.2998,1.0552;-4.8985,-.8471,.557;-4.5016,1.2636,-.5485;-5.3493,.3622,.0655;3.0459,.8044,-2.8133;2.7363,4.1866,1.371;1.0693,-3.092,2.161;.0181,-1.7635,1.6843;2.9661,-2.9324,-1.0348;2.8891,-3.834,.4777;1.8937,-.1857,1.7025;1.8352,-1.0501,3.2461;4.6906,-2.1819,.6149;3.6002,-.8812,.1088;-1.6542,-2.6399,-.8062;.8731,-.0956,-1.9548;-1.1405,1.2839,1.561;-3.1939,-2.0924,.832;-2.496,1.6397,-1.1576;.5823,2.9703,1.8996;-5.5792,-1.5309,1.0472;-4.8791,2.2048,-.9269;3.9853,1.0757,-3.2908;2.2361,.9386,-3.5359;3.092,-.2505,-2.5274;1.8623,4.8422,1.3298;3.6321,4.7959,1.2709;2.7613,3.6866,2.3432; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4714010/Gau-32244.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4714010/" chk=/home/apulgar/almacen/pesticidas/H/flumorph_Z/gaussian/octanol/CONF1/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization flumorph_Z CONF1 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 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 1.3416 1.4117 1.4102 1.229 1.3464 1.4131 1.3437 1.4128 1.4517 1.4533 1.3447 1.518 1.0959 1.087 1.5182 1.0873 1.0953 1.0976 1.0913 1.0912 1.0995 1.4907 1.3414 1.4784 1.4799 1.0852 1.4012 1.3864 1.3959 1.3959 1.3819 1.0816 1.3919 1.0825 1.4104 1.3852 1.0824 1.3861 1.0824 1.385 1.0817 1.381 1.0823 1.3813 1.0823 1.0881 1.0936 1.0939 1.0934 1.088 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 49 110.9518 118.3786 118.3902 112.9079 126.12 120.8732 110.2051 108.6963 111.0218 109.4374 109.9639 107.4536 109.5142 110.1824 109.6077 109.5685 110.2379 107.7095 111.3939 110.552 107.4704 109.8543 109.5418 107.9328 111.8057 107.4614 110.5333 109.6593 109.3904 107.8939 122.6306 118.2841 119.0647 122.203 119.9605 117.8312 126.5214 113.5894 119.5 120.5432 120.6741 118.7421 120.8749 120.8884 118.236 121.0577 119.1049 119.8299 120.6931 120.4802 118.8104 124.9152 115.4038 119.6809 121.3416 119.9106 118.7359 121.2243 120.0435 118.7272 115.5188 125.2427 119.2373 120.5419 118.7878 120.6668 118.5819 120.8035 120.6095 118.6498 120.7647 120.5854 118.9138 119.1235 121.9608 106.4263 112.0434 112.2695 108.5822 108.5865 108.7985 112.0642 106.3951 112.0202 108.5971 109.0212 108.6082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 58.6672 -63.7745 178.6621 -59.2825 -179.6609 62.8378 0.1616 -179.8911 -178.2577 63.2005 -59.5846 179.5331 -0.0476 -61.4313 -179.9833 61.4757 52.7265 -67.2005 174.8126 -130.8897 109.1833 -8.8036 -52.7076 -173.2955 68.3461 130.6955 10.1076 -108.2508 -170.6917 7.6291 5.427 -176.2522 -54.8719 67.9705 -173.6353 64.6061 -172.5514 -54.1573 -177.5811 -54.7386 63.6556 55.4701 174.5563 -67.3032 176.4307 -64.4831 53.6574 -65.2014 53.8848 172.0253 -112.6287 60.1145 68.9772 -118.2796 -2.3055 -174.6623 178.5512 6.1944 44.4216 -133.2308 -136.4177 45.9299 36.5561 -143.1386 -142.6242 37.6812 -175.1449 5.8553 2.5523 -176.4475 175.7282 -2.7871 -1.9659 179.5188 -178.8805 2.3865 0.8221 -177.9109 178.8314 -0.3522 -0.8712 179.9453 178.6 -1.3452 -2.4074 177.6474 0.1896 -179.133 178.7294 -0.5933 -0.0253 179.5823 179.925 -0.4675 -0.3586 -179.5405 178.389 -0.793 0.4562 -179.4351 179.6503 -0.241 -179.3893 -0.0795 1.0443 -179.6458 -179.5682 -0.0801 -0.3846 179.1035 179.5188 0.0318 -0.5896 179.9233 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2553.5743650282 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= 1.10D-06 NBF= 726 NBsUse= 721 1.00D-06 EigRej= 8.55D-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) 0.00357 0.00808 0.00885 0.01074 0.01219 0.01356 0.01519 0.01575 0.01820 0.01873 0.01876 0.01942 0.01998 0.02097 0.02152 0.02171 0.02202 0.02218 0.02225 0.02228 0.02242 0.02259 0.02263 0.02290 0.02301 0.02311 0.02326 0.02339 0.02375 0.02428 0.02555 0.03330 0.03575 0.04130 0.04900 0.05172 0.05358 0.05727 0.05942 0.06185 0.06446 0.07822 0.09057 0.09100 0.09209 0.09356 0.10130 0.10156 0.10736 0.10752 0.11011 0.11541 0.11735 0.13371 0.14643 0.15895 0.15986 0.15993 0.15997 0.15999 0.16000 0.16003 0.16007 0.16015 0.16028 0.16067 0.16156 0.16208 0.16800 0.16955 0.21495 0.22009 0.22401 0.22893 0.23314 0.23588 0.24077 0.24490 0.24675 0.24872 0.24991 0.24998 0.25009 0.25044 0.25293 0.25517 0.25865 0.27198 0.29041 0.29753 0.31671 0.32963 0.33753 0.33883 0.34157 0.34221 0.34353 0.34395 0.34410 0.34441 0.34673 0.34745 0.35029 0.35045 0.35102 0.35165 0.35237 0.35463 0.35702 0.35710 0.35719 0.35722 0.35792 0.35827 0.35998 0.36344 0.36555 0.37767 0.39573 0.42213 0.42561 0.42692 0.43155 0.43263 0.43587 0.44183 0.46101 0.46778 0.47021 0.47586 0.47862 0.48283 0.48702 0.49260 0.52987 0.54566 0.56049 0.56353 0.57926 0.66599 0.90544 -8.10044325e-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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-0.00005 -0.00006 0.00000 0.00000 -0.00004 -0.00004 0.00013 0.00004 0.00010 -0.00000 0.00001 0.00001 0.00003 0.00003 -0.00001 -0.00002 -0.00002 -0.00002 2.57891 2.70951 2.70678 2.35237 2.57695 2.70746 2.57172 2.70737 2.77272 2.77252 2.55654 2.88134 2.07212 2.05342 2.88188 2.05599 2.07120 2.06949 2.06230 2.06222 2.07577 2.82190 2.54891 2.80762 2.81308 2.05099 2.65811 2.63544 2.65146 2.65236 2.62250 2.04144 2.63890 2.04740 2.67555 2.63181 2.04784 2.63023 2.04719 2.63119 2.04356 2.61647 2.04716 2.61748 2.04706 2.05838 2.06834 2.06802 2.06831 2.05830 2.06823 1.93371 2.06166 2.06570 1.97394 2.19980 2.10780 1.92211 1.88753 1.92913 1.90606 1.92593 1.89227 1.91241 1.90908 1.90299 1.92657 1.91621 1.89634 1.93737 1.91125 1.86271 1.92880 1.91985 1.90245 1.94218 1.86312 1.91186 1.92154 1.92293 1.90093 2.13210 2.05847 2.09245 2.14078 2.09022 2.05219 2.21896 1.96739 2.08829 2.10619 2.10560 2.07071 2.11297 2.10269 2.06751 2.11453 2.07966 2.08899 2.10683 2.09703 2.07910 2.17244 2.02183 2.08890 2.11474 2.08971 2.07857 2.11464 2.08957 2.07891 2.02191 2.18074 2.08053 2.10433 2.08109 2.09772 2.06351 2.12299 2.09661 2.06386 2.12279 2.09653 2.07072 2.07049 2.14194 1.84262 1.94007 1.94214 1.91098 1.91171 1.91490 1.93999 1.84208 1.93920 1.91093 1.91922 1.91078 1.03620 -1.09816 3.12817 -1.04600 3.14016 1.08456 -0.01923 3.11607 -3.10800 1.10454 -1.03539 -3.13691 0.00682 -1.07289 3.14009 1.07046 0.92301 -1.15862 3.05561 -2.28023 1.92133 -0.14762 -0.92434 -3.03844 1.17328 2.27526 0.16116 -1.91030 -2.98945 0.13187 0.08615 -3.07572 -0.96220 1.16194 -3.01977 1.10810 -3.05095 -0.94947 -3.09670 -0.97256 1.12892 0.97374 3.03587 -1.15039 3.07725 -1.14381 0.95311 -1.11579 0.94634 3.04326 -2.01439 0.98514 1.14663 -2.13703 -0.03354 -3.02429 3.10845 0.11770 0.74555 -2.35569 -2.39643 0.78552 0.69060 -2.44535 -2.45062 0.69661 -3.06503 0.08056 0.03701 -3.10059 3.07122 -0.04767 -0.03083 3.13346 -3.12041 0.04077 0.01565 -3.10635 3.11497 -0.01346 -0.02113 3.13362 3.11519 -0.01988 -0.03041 3.11770 0.00785 -3.12378 3.12697 -0.00466 0.00420 -3.13940 3.13982 -0.00378 -0.00228 -3.13103 3.11985 -0.00891 0.01298 -3.12744 3.14149 0.00107 -3.13402 -0.00249 0.00978 3.14131 -3.13855 -0.00636 -0.00959 3.12260 3.13327 0.00108 -0.00948 3.14151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000007 0.001674 0.000354 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.839557e-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 1.3647 1.4338 1.4324 1.2448 1.3637 1.4327 1.3609 1.4327 1.4673 1.4671 1.3529 1.5247 1.0965 1.0866 1.525 1.088 1.096 1.0951 1.0913 1.0913 1.0985 1.4933 1.3488 1.4857 1.4886 1.0853 1.4066 1.3946 1.4031 1.4036 1.3878 1.0803 1.3965 1.0834 1.4159 1.3927 1.0837 1.3919 1.0833 1.3924 1.0814 1.3846 1.0833 1.3851 1.0833 1.0892 1.0945 1.0944 1.0945 1.0892 1.0945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 49 110.7965 118.1253 118.3562 113.0982 126.0373 120.7699 110.1298 108.1504 110.532 109.2079 110.3469 108.4166 109.5717 109.381 109.0355 110.386 109.7904 108.6509 111.002 109.5092 106.7234 110.5171 109.9956 109.0011 111.2808 106.7485 109.5418 110.0966 110.1766 108.9115 122.1615 117.9393 119.8892 122.6567 119.7586 117.5846 127.1428 112.7206 119.6484 120.674 120.6426 118.6438 121.0634 120.4758 118.46 121.1537 119.1546 119.6913 120.7114 120.1517 119.1243 124.472 115.8426 119.6845 121.1655 119.7299 119.0953 121.1596 119.7236 119.1126 115.8481 124.9456 119.2062 120.5693 119.2384 120.1899 118.2311 121.6377 120.1271 118.251 121.6259 120.123 118.6438 118.6313 122.7228 105.5751 111.1596 111.276 109.4902 109.5321 109.7151 111.1534 105.5434 111.1077 109.4879 109.9625 109.4805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 59.3643 -62.9329 179.2192 -59.9267 179.9212 62.1483 -1.0671 178.5721 -178.1163 63.2444 -59.3652 -179.7211 0.4037 -61.483 179.9025 61.321 52.8894 -66.3795 175.0789 -130.65 110.0811 -8.4604 -52.9631 -174.093 67.2218 130.3676 9.2377 -109.4474 -171.2566 7.5684 4.9541 -176.221 -55.1289 66.5809 -173.0138 63.4936 -174.7965 -54.3913 -177.4278 -55.7179 64.6873 55.7894 173.9418 -65.9171 176.3102 -65.5374 54.6037 -63.9339 54.2185 174.3596 -115.4621 56.4088 65.6638 -122.4652 -1.899 -173.2674 178.1215 6.753 42.7052 -134.9754 -137.3148 45.0046 39.5776 -140.1001 -140.403 39.9193 -175.6148 4.6202 2.1114 -177.6536 175.966 -2.7345 -1.7609 179.5386 -178.7867 2.3333 0.8974 -177.9827 178.4748 -0.7736 -1.2112 179.5404 178.4923 -1.1339 -1.7439 178.6299 0.4512 -178.9834 179.1649 -0.2697 0.2452 -179.872 179.9028 -0.2144 -0.1303 -179.3939 178.7567 -0.5068 0.7433 -179.1892 179.9962 0.0637 -179.5738 -0.1446 0.5549 179.9841 -179.8264 -0.3652 -0.5513 178.9099 179.524 0.0628 -0.5424 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0594272827 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-6.6476,.673,.1984;3.3494,-1.6216,2.0256;.8028,-2.8173,-1.949;2.9054,1.6567,-1.6949;2.7593,3.2648,.3006;1.3552,-2.436,.2075;1.028,-2.1553,1.5937;2.7367,-2.8484,.0247;2.0215,-1.167,2.1771;3.6598,-1.8275,.6655;.5001,-2.4092,-.83;-1.2367,-.6315,-.3557;-.8841,-1.8997,-.6145;-.2384,.4478,-.2006;-2.6653,-.2792,-.1975;.8352,.5586,-1.0943;-.319,1.3391,.8583;1.8281,1.5004,-.9025;-3.5549,-1.157,.4242;-3.1603,.9368,-.6716;1.7494,2.385,.1932;.6688,2.2998,1.0552;-4.8985,-.8471,.557;-4.5016,1.2636,-.5485;-5.3493,.3622,.0655;3.0459,.8044,-2.8133;2.7363,4.1866,1.371;1.0693,-3.092,2.161;.0181,-1.7635,1.6843;2.9661,-2.9324,-1.0348;2.8891,-3.834,.4777;1.8937,-.1857,1.7025;1.8352,-1.0501,3.2461;4.6906,-2.1819,.6149;3.6002,-.8812,.1088;-1.6542,-2.6399,-.8062;.8731,-.0956,-1.9548;-1.1405,1.2839,1.561;-3.1939,-2.0924,.832;-2.496,1.6397,-1.1576;.5823,2.9704,1.8995;-5.5792,-1.5309,1.0472;-4.8791,2.2048,-.9269;3.9853,1.0757,-3.2908;2.2362,.9386,-3.5359;3.092,-.2505,-2.5274;1.8623,4.8422,1.3298;3.6321,4.7959,1.2709;2.7613,3.6866,2.3432; 0.000000 10.418460 0.000000 8.503050 4.869567 0.000000 9.788338 4.978637 4.949966 0.000000 9.757979 5.215449 6.773500 2.566915 0.000000 8.585494 2.818816 2.258546 4.772028 5.871883 0.000000 8.298195 2.420849 3.611049 5.373129 5.834950 1.451703 0.000000 10.024754 2.425734 2.763433 4.825151 6.119502 1.453286 2.421139 0.000000 9.080461 1.411708 4.608029 4.873129 4.868967 2.435948 1.517963 2.823410 0.000000 10.616653 1.410158 3.997254 4.275604 5.184180 2.427180 2.809877 1.518247 2.324902 0.000000 7.851538 4.110171 1.229011 4.802674 6.211033 1.344714 2.493425 2.434319 3.591742 3.543850 0.000000 5.593415 5.261527 3.387613 4.917982 5.619646 3.208015 3.354195 4.565914 4.161519 5.142894 2.530141 0.000000 6.363712 4.997045 2.338538 5.308060 6.386210 2.444978 2.932138 3.797261 4.095465 4.721339 1.490666 1.341441 0.000000 6.425557 4.702232 3.847345 3.684787 4.144006 3.320006 3.405744 4.446051 3.656308 4.596015 3.017321 1.478421 2.469612 0.000000 4.113640 6.551427 4.640836 6.084640 6.498852 4.580407 4.513091 5.985978 5.328555 6.568800 3.867362 1.479864 2.443817 2.533498 0.000000 7.594445 4.561647 3.482610 2.419167 3.601556 3.306467 3.824574 4.059092 3.884254 4.095035 2.998406 2.500931 3.037987 1.401220 3.709388 0.000000 6.397618 4.856524 5.139550 4.125152 3.673700 4.180631 3.816463 5.250500 3.673962 5.088786 4.191771 2.489808 3.602466 1.386402 3.039501 2.398718 0.000000 8.586822 4.542616 4.559478 1.346443 2.329735 4.117133 4.498323 4.538487 4.078823 4.109638 4.129668 3.773208 4.358833 2.422987 4.884132 1.381871 2.781501 0.000000 3.600627 7.102853 5.232457 7.358231 7.709596 5.078607 4.833953 6.527265 5.845497 7.249851 4.425381 2.501708 2.960341 3.737039 1.395871 4.951994 4.109724 6.148087 0.000000 3.603856 7.496443 5.606357 6.193361 6.434779 5.704225 5.677473 7.041837 6.276343 7.479511 4.961784 2.501909 3.637269 2.999732 1.395910 4.035496 3.251917 5.025402 2.395980 0.000000 8.569756 4.687322 5.705200 2.330581 1.343672 4.837124 4.805831 5.328459 4.077641 4.649557 5.058924 4.279939 5.093766 2.803421 5.171149 2.414351 2.411435 1.410432 6.382451 5.191359 0.000000 7.543828 4.848170 5.935293 3.602679 2.423100 4.859747 4.501783 5.642911 3.886797 5.112020 5.075137 3.770140 4.778546 2.414467 4.397333 2.771194 1.391932 2.411593 5.494277 4.415988 1.385001 0.000000 2.344886 8.413384 6.532004 8.499458 8.695726 6.461878 6.157037 7.911089 7.114353 8.614977 5.788672 3.779973 4.312270 4.895655 2.424638 6.130064 5.083427 7.272396 1.385246 2.777251 7.400917 6.414433 0.000000 2.347725 8.751566 6.837562 7.505511 7.579411 6.968589 6.845014 8.344532 7.475891 8.811260 6.211767 3.780000 4.805934 4.354523 2.423990 5.410753 4.413496 6.344027 2.775243 1.386066 6.394010 5.511676 2.415507 0.000000 1.341591 9.134824 7.212181 8.538987 8.615687 7.266373 7.024398 8.700172 7.818336 9.290781 6.534333 4.251826 5.051331 5.118533 2.772057 6.295312 5.185173 7.331237 2.378317 2.380169 7.382386 6.399251 1.380973 1.381332 0.000000 10.151422 5.421485 4.346844 1.413144 3.978897 4.741670 5.679155 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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:6.7459,.7408,-.1904;-3.4019,-1.5219,-1.9314;-.6586,-2.9804,1.8546;-2.8687,1.5648,1.7469;-2.7032,3.3074,-.1805;-1.3015,-2.4396,-.2589;-1.0357,-2.0384,-1.645;-2.6797,-2.8954,-.0459;-2.0709,-1.0172,-2.1034;-3.6523,-1.8377,-.5569;-.3964,-2.4791,.7458;1.3153,-.6463,.307;.9767,-1.9324,.5323;.3083,.4406,.1983;2.7491,-.2752,.157;-.7783,.5039,1.0894;.3949,1.3908,-.8189;-1.7728,1.4605,.9421;3.6407,-1.0996,-.5459;3.2406,.9105,.725;-1.6854,2.407,-.1073;-.5959,2.3627,-.9732;4.9877,-.767,-.6662;4.5849,1.2558,.6205;5.4283,.4048,-.0747;-3.0222,.612,2.8057;-2.6719,4.2862,-1.2263;-1.1045,-2.931,-2.2782;-.0337,-1.6283,-1.7375;-2.8401,-3.077,1.0148;-2.8337,-3.8347,-.5895;-1.9598,-.0812,-1.5458;-1.9477,-.8131,-3.1684;-4.676,-2.2117,-.5016;-3.5733,-.9256,.05;1.7537,-2.6686,.712;-.8333,-.2043,1.9033;1.2254,1.3694,-1.5143;3.2766,-2.0032,-1.0206;2.5686,1.5659,1.2657;-.5133,3.0777,-1.7803;5.6807,-1.3929,-1.2153;4.9749,2.1624,1.067;-3.9667,.8604,3.2881;-2.2081,.6945,3.5326;-3.0677,-.4099,2.4168;-1.7886,4.9268,-1.1414;-3.5706,4.8865,-1.0911;-2.6954,3.8108,-2.2118; 0.2605860 0.1280803 0.1042150 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= 1.15D-06 NBF= 726 NBsUse= 721 1.00D-06 EigRej= 8.70D-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= 748 748 748 748 748 MxSgAt= 49 MxSgA2= 49. 1 -2.15840160e-01 8.17060169e-01 -1.59080671e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 -0.015377815 0.003955819 0.001373059 0.008201232 -0.000591902 0.009474218 0.005817516 -0.006597823 -0.019145930 0.008812607 0.005288975 -0.001772870 0.009354877 0.003891339 -0.004135608 0.001255585 -0.000594414 -0.000540190 -0.005886587 0.000120581 0.006918424 0.005864121 -0.004512895 -0.003461020 -0.010727069 0.007293936 0.004686928 0.007385390 -0.000554590 -0.011479566 -0.010239349 0.004003303 0.011229337 -0.000440322 0.002265686 0.000592666 -0.001501343 -0.004821122 -0.001309821 -0.001231895 -0.001359307 -0.001355409 0.001842726 -0.000878049 -0.000083179 -0.000010916 -0.003378446 -0.004977628 -0.002666693 0.001371746 0.004136484 -0.005927919 -0.000467641 0.004785399 0.000741978 -0.004367022 0.002471992 0.002204908 0.003855994 -0.002460601 -0.005291441 -0.005115572 -0.001067138 -0.002407854 0.002622767 0.005321629 -0.003211146 -0.003707746 0.002546957 -0.001496105 0.004730331 -0.002129184 0.010517750 -0.002586545 -0.001128249 0.002757551 -0.007234802 -0.010179889 0.001476779 0.008783245 0.008980421 0.001143757 -0.001148120 0.000146601 -0.000023795 0.000494913 -0.000908874 -0.001203604 0.000315393 -0.001127544 -0.000286106 -0.000500959 0.001574346 0.001525254 -0.000282188 -0.001018619 0.000783934 -0.000405280 0.000788773 0.000597845 -0.000346244 0.000958125 -0.000834009 0.001262814 0.001095105 0.000879380 -0.000874171 -0.000902994 0.000391817 0.000051753 0.001094104 -0.000874337 -0.000436790 0.000106886 0.000517528 -0.000660058 0.000268345 0.000943687 0.000177704 -0.000041141 0.000819402 0.000253805 -0.000261099 -0.001590853 0.000352203 0.000277775 -0.001531837 0.000398267 0.000081753 0.001279476 0.001221392 0.000258086 -0.001794464 0.001121775 0.000140602 -0.000233331 -0.000625191 0.001915741 -0.001742979 0.000096599 -0.001283825 0.001400597 0.000144538 -0.001019522 0.000016071 -0.002028004 0.000566142 0.019145930 0.004307183 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1269.36099588705 -1269.36101755843 -0.000021671389 -1269.36101756858 -0.000000010143 -1269.36101782284 -0.000000254265 -1269.36101783561 -0.000000012767 -1269.36101784020 -0.000000004594 -1269.36101784028 -0.000000000075 -1269.36101784046 -0.000000000183 -1269.36101784050 -0.000000000040 -1269.36101784 9 1.264141853736e+03 -8.048028621059e+03 2.972640593508e+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) PT90835.800S 2023-01-19T23:14:29.000 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 -0.199501 -0.205906 -0.410654 -0.183741 -0.208649 0.210337 -0.176003 -0.082354 -0.397404 -0.327854 -0.455195 1.551122 -0.515822 0.917610 1.265404 0.019197 -0.940235 -1.159767 -0.830794 -0.693281 -0.208196 0.034880 0.083525 -0.014257 -0.462257 -0.262365 -0.256053 0.181680 0.203039 0.192569 0.180810 0.174027 0.183898 0.182832 0.170508 0.187969 0.196864 0.156376 0.167225 0.168781 0.162737 0.167806 0.167311 0.180290 0.175263 0.178828 0.173787 0.178979 0.176633 -0.00000 -24.69622 -19.16113 -19.15929 -19.13259 -19.09532 -14.35177 -10.28219 -10.26519 -10.24104 -10.23928 -10.21722 -10.21695 -10.21564 -10.21536 -10.20584 -10.20250 -10.20199 -10.19415 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2.15180 2.15488 2.16848 2.17370 2.18708 2.21061 2.21647 2.22379 2.22982 2.23481 2.23761 2.24736 2.26484 2.27999 2.28234 2.29581 2.31801 2.32111 2.33451 2.34074 2.35634 2.36910 2.40257 2.41154 2.42564 2.43102 2.44903 2.45414 2.45857 2.46997 2.48039 2.48468 2.49821 2.52031 2.53246 2.54189 2.54346 2.55722 2.56100 2.56455 2.56780 2.58525 2.59129 2.59665 2.61494 2.62633 2.63036 2.63178 2.64342 2.66569 2.67855 2.68741 2.69350 2.70996 2.72005 2.72551 2.73503 2.73636 2.74257 2.76246 2.77060 2.77535 2.78453 2.78536 2.79951 2.80933 2.81619 2.82026 2.82823 2.83123 2.83801 2.83973 2.84792 2.86345 2.87344 2.87447 2.88285 2.89940 2.90865 2.90993 2.91763 2.92815 2.93571 2.94244 2.94919 2.95670 2.96137 2.96429 2.98253 2.99059 3.00903 3.02304 3.04189 3.04459 3.05194 3.06068 3.07338 3.08681 3.10397 3.11269 3.12133 3.13492 3.14191 3.16272 3.17324 3.18338 3.19324 3.20268 3.20588 3.21584 3.22301 3.23381 3.24748 3.27032 3.28993 3.32592 3.33613 3.35536 3.36550 3.37042 3.38511 3.41575 3.42394 3.43284 3.47316 3.50633 3.51408 3.52873 3.57909 3.60392 3.62046 3.64563 3.65957 3.68038 3.73982 3.74437 3.76402 3.78196 3.78763 3.79342 3.80714 3.82668 3.84043 3.84278 3.85187 3.85733 3.86193 3.88127 3.96797 3.98655 4.00143 4.00998 4.04229 4.07295 4.09089 4.10584 4.11149 4.12263 4.14972 4.16331 4.17341 4.17844 4.20845 4.23986 4.28043 4.32034 4.43921 4.46149 4.83875 4.85819 4.86114 4.86586 5.00695 5.02972 5.08644 5.12987 5.14768 5.26385 5.35468 5.40521 5.50455 5.64569 5.71431 5.79751 5.87443 6.32505 6.43700 6.72089 23.57245 23.70333 23.81284 23.84441 23.89109 23.91910 23.92232 23.92951 23.93195 23.94237 23.95178 23.95367 23.96957 23.98364 24.04138 24.05396 24.09884 24.10703 24.17616 24.18119 24.23562 35.57193 49.93391 49.95132 50.01748 50.03933 66.79140 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 -0.210393 -0.225589 -0.419760 -0.193894 -0.217906 0.192102 -0.234115 -0.070156 -0.346240 -0.313261 -0.340866 1.530447 -0.582117 0.860917 1.196789 0.084583 -0.910471 -1.055576 -0.818005 -0.667031 -0.334019 0.013031 0.110893 -0.027536 -0.449827 -0.263592 -0.254290 0.184439 0.202032 0.193474 0.181995 0.172756 0.186378 0.185297 0.167027 0.190631 0.200139 0.160348 0.168702 0.170766 0.164862 0.171165 0.170601 0.183219 0.177022 0.179279 0.175606 0.181021 0.179120 -0.00000 -2.58796363e-01 9.42503902e-01 -1.61043102e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6578 2.3956 -4.0933 4.7882 -176.2906 -153.1674 -158.1093 -3.3709 -6.4399 5.0167 -13.7681 9.3550 4.4131 -3.3709 -6.4399 5.0167 -146.2152 88.5507 -3.7394 -4.2811 -46.5100 35.0475 -4.4645 46.8580 -83.6610 45.9500 -9567.7501 -3591.4767 -1496.8224 -138.7503 -192.9947 -105.1626 -4.6419 -109.3284 54.5294 -1864.0473 -1643.5377 -950.5923 -27.8949 114.7153 -65.5437 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1269.3610178 6.402E-9 9.445E-6 -10.1601262,7.2964601,2.8636662,2.6796165,-4.7948194,-3.5458771 C01 [X(C21H22F1N1O4)] 0.238191 0.8720514 1.6527458 -0.000011029 0.000000361 -0.000000533 -0.000008100 -0.000005548 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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:-6.6985,.6988,.1642;3.4412,-1.597,1.9092;.7431,-2.8993,-1.9652;2.9315,1.6458,-1.6356;2.7386,3.3015,.3644;1.362,-2.4491,.1766;1.0803,-2.11,1.5761;2.7444,-2.8895,-.0419;2.1063,-1.1057,2.0894;3.707,-1.8513,.5249;.4673,-2.4481,-.8382;-1.2569,-.6433,-.3373;-.9103,-1.9168,-.6152;-.2559,.4419,-.1707;-2.6938,-.2848,-.186;.8393,.5486,-1.0469;-.3571,1.3462,.8862;1.828,1.5019,-.8476;-3.5888,-1.1429,.4708;-3.1849,.9226,-.7066;1.7257,2.401,.2413;.6277,2.3145,1.0931;-4.9384,-.8213,.5917;-4.5317,1.2575,-.601;-5.3782,.3735,.0475;3.1,.7409,-2.7335;2.6923,4.2334,1.4517;1.1467,-3.0292,2.1703;.0756,-1.7084,1.6761;2.9163,-3.0237,-1.1078;2.897,-3.851,.4616;1.9966,-.1466,1.5722;1.9713,-.949,3.161;4.7328,-2.2184,.4639;3.63,-.9138,-.0423;-1.6821,-2.6475,-.835;.9058,-.123,-1.8904;-1.1946,1.291,1.5713;-3.2255,-2.0649,.9093;-2.5104,1.6038,-1.2111;.5337,2.993,1.9299;-5.6342,-1.4735,1.1056;-4.9212,2.1813,-1.0114;4.0482,1.0141,-3.1948;2.2929,.8518,-3.4645;3.1462,-.2969,-2.3893;1.807,4.8736,1.3857;3.5896,4.8427,1.3522;2.7079,3.7153,2.4156; Gaussian 16 GINC-FUENTIDUENYA APULGAR Optimization flumorph_Z CONF1 octanol 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:-6.6985,.6988,.1642;3.4412,-1.597,1.9092;.7431,-2.8993,-1.9652;2.9315,1.6458,-1.6356;2.7386,3.3015,.3644;1.362,-2.4491,.1766;1.0803,-2.11,1.5761;2.7444,-2.8895,-.0419;2.1063,-1.1057,2.0894;3.707,-1.8513,.5249;.4673,-2.4481,-.8382;-1.2569,-.6433,-.3373;-.9103,-1.9168,-.6152;-.2559,.4419,-.1707;-2.6938,-.2848,-.186;.8393,.5486,-1.0469;-.3571,1.3462,.8862;1.828,1.5019,-.8476;-3.5888,-1.1429,.4708;-3.1849,.9226,-.7066;1.7257,2.401,.2413;.6277,2.3144,1.0931;-4.9384,-.8213,.5917;-4.5317,1.2575,-.601;-5.3782,.3735,.0475;3.1,.7409,-2.7335;2.6923,4.2334,1.4517;1.1467,-3.0292,2.1703;.0756,-1.7084,1.6761;2.9163,-3.0237,-1.1078;2.897,-3.851,.4616;1.9966,-.1466,1.5722;1.9713,-.949,3.161;4.7328,-2.2184,.4639;3.63,-.9138,-.0423;-1.6821,-2.6475,-.835;.9058,-.123,-1.8904;-1.1946,1.291,1.5713;-3.2255,-2.0649,.9093;-2.5104,1.6038,-1.2111;.5336,2.993,1.9299;-5.6342,-1.4735,1.1056;-4.9212,2.1813,-1.0114;4.0482,1.0141,-3.1948;2.2929,.8518,-3.4645;3.1462,-.2969,-2.3893;1.807,4.8736,1.3857;3.5896,4.8427,1.3522;2.7079,3.7153,2.4156; Optimization flumorph_Z CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 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/octanol/CONF1/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 1.3647 1.4338 1.4324 1.2448 1.3637 1.4327 1.3609 1.4327 1.4673 1.4671 1.3529 1.5247 1.0965 1.0866 1.525 1.088 1.096 1.0951 1.0913 1.0913 1.0985 1.4933 1.3488 1.4857 1.4886 1.0853 1.4066 1.3946 1.4031 1.4036 1.3878 1.0803 1.3965 1.0834 1.4159 1.3927 1.0837 1.3919 1.0833 1.3924 1.0814 1.3846 1.0833 1.3851 1.0833 1.0892 1.0945 1.0944 1.0945 1.0892 1.0945 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 49 110.7965 118.1253 118.3562 113.0982 126.0373 120.7699 110.1298 108.1504 110.532 109.2079 110.3469 108.4166 109.5717 109.381 109.0355 110.386 109.7904 108.6509 111.002 109.5092 106.7234 110.5171 109.9956 109.0011 111.2808 106.7485 109.5418 110.0966 110.1766 108.9115 122.1615 117.9393 119.8892 122.6567 119.7586 117.5846 127.1428 112.7206 119.6484 120.674 120.6426 118.6438 121.0634 120.4758 118.46 121.1537 119.1546 119.6913 120.7114 120.1517 119.1243 124.472 115.8426 119.6845 121.1655 119.7299 119.0953 121.1596 119.7236 119.1126 115.8481 124.9456 119.2062 120.5693 119.2384 120.1899 118.2311 121.6377 120.1271 118.251 121.6259 120.123 118.6438 118.6313 122.7228 105.5751 111.1596 111.276 109.4902 109.5321 109.7151 111.1534 105.5434 111.1077 109.4879 109.9625 109.4805 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 59.3643 -62.9329 179.2192 -59.9267 179.9212 62.1483 -1.0671 178.5721 -178.1163 63.2444 -59.3652 -179.7211 0.4037 -61.483 179.9025 61.321 52.8894 -66.3795 175.0789 -130.65 110.0811 -8.4604 -52.9631 -174.093 67.2218 130.3676 9.2377 -109.4474 -171.2566 7.5684 4.9541 -176.221 -55.1289 66.5809 -173.0138 63.4936 -174.7965 -54.3913 -177.4278 -55.7179 64.6873 55.7894 173.9418 -65.9171 176.3102 -65.5374 54.6037 -63.9339 54.2185 174.3596 -115.4621 56.4088 65.6638 -122.4652 -1.899 -173.2674 178.1215 6.753 42.7052 -134.9754 -137.3148 45.0046 39.5776 -140.1001 -140.403 39.9193 -175.6148 4.6202 2.1114 -177.6536 175.966 -2.7345 -1.7609 179.5386 -178.7867 2.3333 0.8974 -177.9827 178.4748 -0.7736 -1.2112 179.5404 178.4923 -1.1339 -1.7439 178.6299 0.4512 -178.9834 179.1649 -0.2697 0.2452 -179.872 179.9028 -0.2144 -0.1303 -179.3939 178.7567 -0.5068 0.7433 -179.1892 179.9962 0.0637 -179.5738 -0.1446 0.5549 179.9841 -179.8264 -0.3652 -0.5513 178.9099 179.524 0.0628 -0.5424 179.9963 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00206 0.00365 0.00424 0.00460 0.00653 0.00796 0.01087 0.01137 0.01263 0.01371 0.01430 0.01606 0.01685 0.01738 0.01751 0.01782 0.01817 0.02022 0.02036 0.02175 0.02207 0.02240 0.02398 0.02498 0.02543 0.02650 0.02675 0.02714 0.02866 0.02937 0.03089 0.03253 0.03401 0.03856 0.04391 0.04536 0.04653 0.05082 0.05667 0.05854 0.06823 0.07548 0.07791 0.08465 0.08483 0.08560 0.08563 0.08582 0.09063 0.09890 0.10108 0.10421 0.10448 0.10740 0.10938 0.11388 0.11813 0.11956 0.11987 0.12429 0.12503 0.12563 0.12722 0.12918 0.16299 0.17280 0.18014 0.18031 0.18290 0.18408 0.18463 0.18653 0.18687 0.18961 0.19097 0.19119 0.19302 0.19514 0.19641 0.20550 0.21605 0.21915 0.22303 0.22652 0.24405 0.24579 0.25354 0.26199 0.26301 0.27050 0.27564 0.28798 0.29482 0.30404 0.30681 0.31093 0.31662 0.32279 0.32594 0.32763 0.32909 0.32919 0.32958 0.33366 0.33421 0.33625 0.33916 0.34148 0.34240 0.34644 0.34763 0.34922 0.35131 0.35400 0.35571 0.35647 0.35787 0.35884 0.36009 0.36074 0.36160 0.36340 0.36454 0.36685 0.39257 0.39761 0.41055 0.42076 0.43350 0.44629 0.45892 0.46458 0.46584 0.46753 0.48644 0.51002 0.52648 0.54160 0.56788 0.70937 0.77867 Angle between quadratic step and forces= 74.03 degrees. 1 2 0.00075509 0.00000048 0.00000010 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 2.57890 2.70954 2.70678 2.35241 2.57694 2.70741 2.57171 2.70736 2.77273 2.77250 2.55658 2.88133 2.07214 2.05339 2.88189 2.05599 2.07122 2.06951 2.06231 2.06223 2.07578 2.82186 2.54891 2.80759 2.81309 2.05101 2.65812 2.63547 2.65148 2.65236 2.62252 2.04146 2.63892 2.04739 2.67560 2.63182 2.04785 2.63025 2.04721 2.63120 2.04357 2.61650 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2.11301 2.10269 2.06747 2.11451 2.07964 2.08903 2.10682 2.09704 2.07910 2.17245 2.02182 2.08890 2.11477 2.08973 2.07852 2.11465 2.08958 2.07888 2.02190 2.18074 2.08054 2.10432 2.08108 2.09774 2.06351 2.12298 2.09663 2.06386 2.12278 2.09654 2.07072 2.07050 2.14193 1.84261 1.94006 1.94215 1.91100 1.91171 1.91489 1.93999 1.84208 1.93921 1.91093 1.91922 1.91077 1.03632 -1.09802 3.12831 -1.04589 3.14028 1.08472 -0.01890 3.11644 -3.10801 1.10452 -1.03540 -3.13750 0.00618 -1.07242 3.14055 1.07093 0.92310 -1.15853 3.05568 -2.27980 1.92175 -0.14722 -0.92426 -3.03839 1.17336 2.27503 0.16090 -1.91053 -2.99017 0.13089 0.08578 -3.07634 -0.96241 1.16175 -3.02000 1.10792 -3.05111 -0.94967 -3.09687 -0.97271 1.12873 0.97354 3.03568 -1.15065 3.07708 -1.14396 0.95290 -1.11597 0.94617 3.04303 -2.01407 0.98543 1.14720 -2.13649 -0.03377 -3.02449 3.10828 0.11757 0.74598 -2.35520 -2.39607 0.78593 0.69025 -2.44567 -2.45090 0.69636 -3.06510 0.08057 0.03688 -3.10064 3.07128 -0.04770 -0.03071 3.13349 -3.12036 0.04085 0.01567 -3.10630 3.11494 -0.01348 -0.02113 3.13364 3.11527 -0.01984 -0.03042 3.11766 0.00783 -3.12386 3.12704 -0.00465 0.00419 -3.13937 3.13984 -0.00371 -0.00230 -3.13105 3.11980 -0.00896 0.01296 -3.12745 3.14145 0.00104 -3.13405 -0.00245 0.00970 3.14130 -3.13854 -0.00636 -0.00958 3.12260 3.13328 0.00110 -0.00947 3.14153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000007 0.003832 0.000755 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.353864e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 753 A 726 A 726 1148 753 98 98 2541.9409065226 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 -0.0599150105 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 10.541741 0.000000 8.535639 4.897594 0.000000 9.842385 4.831312 5.055218 0.000000 9.791455 5.184211 6.918014 2.603620 0.000000 8.653377 2.837395 2.274399 4.745002 5.916040 0.000000 8.390032 2.438800 3.643764 5.277120 5.788184 1.467265 0.000000 10.103721 2.441924 2.775613 4.810787 6.204353 1.467145 2.448350 0.000000 9.191632 1.433828 4.638425 4.704000 4.774845 2.453064 1.524732 2.851627 0.000000 10.719419 1.432365 4.010376 4.183157 5.245498 2.444842 2.840960 1.525030 2.359218 0.000000 7.890280 4.137201 1.244844 4.844356 6.297866 1.352886 2.513725 2.452287 3.613758 3.565014 0.000000 5.626992 5.294198 3.426328 4.946541 5.658430 3.222411 3.357838 4.598153 4.172981 5.180999 2.545870 0.000000 6.399372 5.040827 2.349759 5.337846 6.442428 2.464463 2.966713 3.825054 4.131866 4.756346 1.493262 1.348823 0.000000 6.456343 4.706610 3.921965 3.708771 4.175031 3.331115 3.368892 4.485173 3.617099 4.631127 3.053025 1.485712 2.487842 0.000000 4.138536 6.614376 4.670441 6.121489 6.532675 4.611434 4.547584 6.031475 5.375151 6.627897 3.885609 1.488622 2.455309 2.543933 0.000000 7.635917 4.484633 3.569361 2.434699 3.630103 3.279638 3.742487 4.057046 3.765395 4.056278 3.026888 2.513595 3.053782 1.406614 3.730745 0.000000 6.415065 4.912888 5.231147 4.155035 3.698513 4.226492 3.806305 5.331215 3.678042 5.183770 4.248542 2.502893 3.634195 1.394631 3.044662 2.409211 0.000000 8.623722 4.450353 4.668637 1.363659 2.353049 4.108033 4.413493 4.557751 3.937359 4.081442 4.177766 3.791896 4.386271 2.433975 4.906757 1.387777 2.793684 0.000000 3.627129 7.189946 5.271047 7.397818 7.733031 5.128658 4.894632 6.589531 5.920703 7.330232 4.457477 2.517969 2.992095 3.745796 1.403103 4.977175 4.100208 6.170403 0.000000 3.626791 7.556195 5.623120 6.228679 6.472594 5.729106 5.709616 7.080237 6.318891 7.530522 4.971673 2.511046 3.639277 3.016135 1.403566 4.055836 3.273057 5.048190 2.411568 0.000000 8.594760 4.659338 5.824740 2.355307 1.360889 4.864156 4.748459 5.395168 3.982144 4.699831 5.124751 4.300983 5.130861 2.816863 5.189252 2.424197 2.422095 1.415864 6.391830 5.215208 0.000000 7.559457 4.886881 6.045616 3.633314 2.441611 4.906164 4.473727 5.731478 3.856974 5.211385 5.141756 3.787571 4.815295 2.425770 4.407326 2.782558 1.396457 2.422247 5.488051 4.439837 1.392371 0.000000 2.364541 8.517944 6.567729 8.542990 8.716972 6.520565 6.233406 7.981476 7.207763 8.706772 5.823513 3.801055 4.345409 4.909427 2.435331 6.159810 5.076705 7.297407 1.392697 2.793087 7.410542 6.408222 0.000000 2.364840 8.832707 6.853009 7.544600 7.613636 7.005700 6.897475 8.393548 7.542281 8.877400 6.227242 3.795636 4.815755 4.374089 2.434943 5.435928 4.432464 6.369149 2.792834 1.391867 6.416556 5.532292 2.430866 0.000000 1.364695 9.226668 7.227237 8.573416 8.634625 7.308571 7.086461 8.753973 7.897823 9.365828 6.551105 4.262308 5.064346 5.127413 2.773842 6.315551 5.182775 7.348720 2.383487 2.383472 7.390137 6.397762 1.384594 1.385119 0.000000 10.218084 5.209346 4.404109 1.432702 4.035435 4.654569 5.547925 4.533302 5.259107 4.207734 4.548934 5.161477 5.256733 4.233190 6.411735 2.827136 5.041888 2.398786 7.652217 6.606182 3.673538 4.819970 8.838197 7.940933 8.930301 0.000000 10.116217 5.896060 8.145462 4.035347 1.432671 6.931821 6.546190 7.277943 5.408841 6.237903 7.405122 6.525191 7.421252 5.069439 7.218469 4.822213 4.237273 3.673477 8.325758 7.082475 2.399291 2.841410 9.193314 8.078104 9.055610 5.466199 0.000000 8.914572 2.717314 4.157094 6.286954 6.773016 2.087493 1.096529 2.732316 2.151114 3.263342 3.138485 4.214033 3.636934 4.415494 5.275753 4.821323 4.801567 5.486552 5.373201 6.531180 5.791704 5.475820 6.663044 7.635499 7.659001 6.486600 7.459923 0.000000 7.346359 3.375452 3.888767 5.511300 5.823388 2.109966 1.086610 3.386534 2.158163 3.812119 2.649969 2.638940 2.503072 2.853911 3.628222 3.618287 3.184687 4.443622 3.898761 4.819832 4.655013 4.102227 5.206126 5.933779 6.060672 5.881414 6.496342 1.770858 0.000000 10.388405 3.378372 2.339533 4.699250 6.496743 2.096577 3.377695 1.087982 3.815404 2.159946 2.530112 4.865811 4.013809 4.790823 6.310673 4.132679 5.812716 4.661893 6.953096 7.277279 5.715404 6.211123 8.332807 8.605757 9.037460 4.104725 7.698439 3.725188 4.189225 0.000000 10.623655 2.733559 3.381434 5.883381 7.154966 2.098278 2.751984 1.096042 3.288170 2.158448 3.092055 5.308752 4.404064 5.363784 6.662895 5.085866 6.146617 5.613396 7.028448 7.819287 6.364656 6.600137 8.401784 9.078106 9.300425 5.597787 8.147346 2.580372 3.745114 1.774183 0.000000 8.848841 2.074602 4.654204 3.791706 3.728157 2.766180 2.166703 3.269239 1.095135 2.632124 3.666841 3.805049 4.045780 2.908315 5.011058 2.946587 2.870437 2.932816 5.779470 5.760616 2.887093 2.856660 7.036440 7.022378 7.548785 4.532619 4.436522 3.064213 2.477966 4.038074 3.970742 0.000000 9.319911 2.036515 5.620457 5.537353 5.145537 3.395300 2.157266 3.823842 1.091329 3.282628 4.527999 4.769973 4.847623 4.242103 5.779858 4.607618 3.982999 4.700611 6.179716 6.711758 4.450547 4.090405 7.373052 7.830088 8.090654 6.234970 5.504394 2.447226 2.524915 4.839432 4.070085 1.780048 0.000000 11.801460 2.035549 4.720379 4.752321 5.869958 3.390873 3.819616 2.158772 3.283187 1.091284 4.465725 6.245002 5.753260 5.689278 7.701693 5.009809 6.228360 4.898842 8.390816 8.598041 5.516496 6.147770 9.772481 9.952284 10.446313 4.652602 6.838440 4.053298 4.839330 2.533487 2.456790 3.606584 4.063467 0.000000 10.455618 2.076259 3.996745 3.094818 4.327658 2.747479 3.248207 2.165156 2.627297 1.098454 3.604173 4.903269 4.684900 4.117622 6.356617 3.306904 4.676173 3.119477 7.240591 7.089160 3.833377 4.552414 8.592319 8.464050 9.100191 3.203356 5.440931 3.941699 4.027137 2.469132 3.068979 2.421355 3.607397 1.781722 0.000000 6.112327 5.906116 2.687384 6.352840 7.508153 3.213938 3.705836 4.503426 5.028056 5.614714 2.158649 2.108472 1.085347 3.466987 2.650894 4.076451 4.546222 5.434902 2.757655 3.875638 6.185430 5.802927 3.996807 4.839914 4.854628 6.160691 8.468232 4.144819 3.205813 4.621802 4.908908 5.057896 5.674534 6.559150 5.643799 0.000000 7.919710 4.799796 2.782038 2.701284 4.491180 3.145017 3.999402 3.801399 4.271517 4.082538 2.589482 2.712982 2.853439 2.150848 3.986015 1.080292 3.385712 2.139660 5.178490 4.385021 3.404025 3.862649 6.387735 5.756324 6.594801 2.504346 5.773980 4.999307 3.990343 3.615060 4.836800 3.630464 5.228196 4.957769 3.385564 3.766192 0.000000 5.711677 5.472257 5.815507 5.237852 4.579173 4.740260 4.091781 5.966137 4.111996 5.915625 4.748579 2.718102 3.892535 2.153309 2.796275 3.397478 1.083434 3.877023 3.587076 3.047323 3.395438 2.143984 4.408815 3.981997 4.546063 6.105591 4.876456 4.950289 3.259041 6.534093 6.664344 3.500120 4.191384 6.976891 5.544499 4.641172 4.288912 0.000000 4.500544 6.757442 4.970736 7.625891 8.041506 4.661515 4.357363 6.101113 5.544400 6.946363 4.103348 2.729514 2.775980 4.033466 2.156649 5.213384 4.456882 6.430067 1.083678 3.396754 6.701111 5.836030 2.140498 3.876310 3.364990 7.820139 8.659258 4.651466 3.407690 6.535250 6.393374 5.602650 5.772509 7.972242 7.016266 2.400872 5.355073 3.978079 0.000000 4.500101 7.443305 5.606360 5.458551 5.737254 5.774686 5.869773 7.012051 6.288749 7.321653 5.042191 2.717360 3.912824 2.741321 2.156715 3.515775 3.016866 4.354715 3.396517 1.083334 4.548546 3.957497 3.876403 2.139658 3.364897 5.876972 6.408814 6.802437 5.098481 7.132553 7.860819 5.578893 6.761467 8.359351 6.738562 4.347577 3.887606 3.093714 4.297341 0.000000 7.790043 5.433490 7.066436 4.503064 2.721703 5.777254 5.144449 6.586300 4.392959 5.959149 6.105129 4.644211 5.715655 3.397651 5.063379 3.863894 2.143544 3.407770 6.019059 5.006571 2.150001 1.081410 6.803176 5.922432 6.734662 5.779777 2.535150 6.058167 4.730545 7.148830 7.387989 3.482191 4.372869 6.851361 5.360938 6.661093 4.943959 2.451986 6.384001 4.589323 0.000000 2.595660 9.111726 7.220268 9.519189 9.667134 7.124759 6.761032 8.574500 7.811409 9.366808 6.477420 4.683118 5.047075 5.850066 3.424467 7.115323 5.987166 8.267472 2.167018 3.876089 8.362199 7.318411 1.083313 3.403813 2.143915 9.794316 10.100419 7.038115 5.743069 8.967359 8.879685 7.759365 7.895782 10.413553 9.351787 4.556718 7.319238 5.250646 2.488033 4.959337 7.659721 0.000000 2.595844 9.629907 7.668513 7.895669 7.862597 7.894971 7.818493 9.241944 8.354920 9.647132 7.106165 4.675410 5.747949 5.049439 3.424059 5.987523 5.012877 6.785257 3.875880 2.166101 6.767478 5.936046 3.403711 1.083261 2.144302 8.329522 8.260969 8.607681 6.879020 9.408929 9.984111 7.742782 8.643719 10.711402 9.145570 5.817260 6.327447 4.620655 4.959298 2.487087 6.250240 4.283320 0.000000 11.263813 5.765194 5.267833 2.019189 4.428937 5.529471 6.428810 5.184455 6.015614 4.707759 5.510243 6.249529 6.311192 5.291329 7.496309 3.889398 6.014294 3.267574 8.741437 7.649655 4.373212 5.637162 9.922963 8.966746 9.989042 1.089248 5.813064 7.317826 6.849766 4.684060 6.193817 5.317968 6.968728 4.929861 3.718856 7.198059 3.587352 7.090820 8.901137 6.877322 6.521560 10.882555 9.304854 0.000000 9.697223 6.015984 4.326767 2.093493 4.567242 5.001989 5.970784 5.090712 5.891737 5.022104 4.595622 4.961473 5.103391 4.184928 6.075183 2.837223 5.118140 2.736226 7.352551 6.133296 4.056452 5.067944 8.458368 7.412168 8.450435 1.094527 5.980151 6.937333 6.156065 4.578476 6.155939 5.143252 6.873358 5.550808 4.076335 5.912735 2.313474 6.141250 7.621695 5.358601 6.064539 9.440965 7.734922 1.783256 0.000000 10.219063 4.500494 3.567509 2.094780 4.549463 3.794555 4.824857 3.520384 4.668445 3.350073 3.769581 4.870130 4.714504 4.128252 6.241808 2.799775 5.069693 2.711145 7.365845 6.663426 4.027036 5.028861 8.632612 8.035227 8.891212 1.094358 5.956672 5.679145 5.286608 3.021666 4.563011 4.127664 5.710601 3.788145 2.474466 5.590475 2.301844 6.086910 7.389498 6.082550 6.025295 9.523322 8.551211 1.783578 1.789902 0.000000 9.553260 6.694254 8.530981 4.561983 2.093375 7.435118 7.023890 7.948705 6.027948 7.040925 7.768367 6.541558 7.582654 5.130090 7.024032 5.055638 4.168377 4.044294 8.133244 6.701349 2.725730 2.832959 8.863571 7.563253 8.583101 5.976565 1.094507 7.969049 6.812118 8.355550 8.840842 5.027227 6.089382 7.726955 6.233413 8.583283 6.042441 4.677485 8.584625 6.006252 2.335383 9.784438 7.633094 6.395305 6.319394 6.540480 0.000000 11.154764 6.465489 8.890783 4.424995 2.018724 7.714544 7.395094 7.902219 6.174730 6.745963 8.228153 7.512607 8.355288 6.039418 8.254658 5.635537 5.293354 4.370762 9.387963 8.093261 3.266506 3.902895 10.265807 9.089831 10.104398 5.810152 1.089210 8.282784 7.441157 8.269553 8.766634 5.242093 6.279688 7.207981 5.923093 9.416937 6.509664 5.962503 9.713767 7.366897 3.618578 11.181859 9.225207 5.961872 6.388154 6.372664 1.783183 0.000000 10.131562 5.386592 8.173433 4.554753 2.092783 6.695112 6.106459 7.047320 4.869356 5.963263 7.320900 6.503513 7.348338 5.117494 7.207522 5.050628 4.164901 4.040064 8.187359 7.230040 2.723907 2.835306 9.076009 8.219066 9.064307 5.959447 1.094462 6.927247 6.073977 7.607418 7.816898 4.016464 4.780592 6.566481 5.321655 8.385995 6.043376 4.671161 8.419349 6.696442 2.342026 9.911133 8.503018 6.369476 6.553415 6.275135 1.792687 1.783065 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:6.7459,.7408,-.1904;-3.4019,-1.5219,-1.9314;-.6586,-2.9804,1.8546;-2.8687,1.5648,1.7469;-2.7032,3.3074,-.1805;-1.3015,-2.4396,-.2589;-1.0357,-2.0384,-1.645;-2.6797,-2.8954,-.0459;-2.0709,-1.0172,-2.1034;-3.6523,-1.8377,-.5569;-.3964,-2.4791,.7458;1.3153,-.6463,.307;.9767,-1.9324,.5323;.3083,.4406,.1983;2.7491,-.2752,.157;-.7783,.5039,1.0894;.3949,1.3908,-.8189;-1.7728,1.4605,.9421;3.6407,-1.0996,-.5459;3.2406,.9105,.725;-1.6854,2.407,-.1073;-.5959,2.3627,-.9732;4.9877,-.767,-.6662;4.5849,1.2558,.6205;5.4283,.4048,-.0747;-3.0222,.612,2.8057;-2.6719,4.2862,-1.2263;-1.1045,-2.931,-2.2782;-.0337,-1.6283,-1.7375;-2.8401,-3.077,1.0148;-2.8337,-3.8347,-.5895;-1.9598,-.0812,-1.5458;-1.9477,-.8131,-3.1684;-4.676,-2.2117,-.5016;-3.5733,-.9256,.05;1.7537,-2.6686,.712;-.8333,-.2043,1.9033;1.2254,1.3694,-1.5143;3.2766,-2.0032,-1.0206;2.5686,1.5659,1.2657;-.5133,3.0777,-1.7803;5.6807,-1.3929,-1.2153;4.9749,2.1624,1.067;-3.9667,.8604,3.2881;-2.2081,.6945,3.5326;-3.0677,-.4099,2.4168;-1.7886,4.9268,-1.1414;-3.5706,4.8865,-1.0911;-2.6954,3.8108,-2.2118; 0.2605860 0.1280803 0.1042150 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= 1.15D-06 NBF= 726 NBsUse= 721 1.00D-06 EigRej= 8.70D-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= 748 745 746 748 748 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1269.36101784031 -1269.36101784 1 1.264141855690e+03 -8.048028621568e+03 2.972640592063e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 15163 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. 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= 3.39D+02 9.23D+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= 5.86D+01 1.18D+00. 147 vectors produced by pass 2 Test12= 6.11D-14 1.00D-09 XBig12= 7.01D-01 8.33D-02. 147 vectors produced by pass 3 Test12= 6.11D-14 1.00D-09 XBig12= 4.02D-03 7.48D-03. 147 vectors produced by pass 4 Test12= 6.11D-14 1.00D-09 XBig12= 8.45D-06 1.89D-04. 132 vectors produced by pass 5 Test12= 6.11D-14 1.00D-09 XBig12= 1.33D-08 6.21D-06. 47 vectors produced by pass 6 Test12= 6.11D-14 1.00D-09 XBig12= 1.85D-11 2.11D-07. 3 vectors produced by pass 7 Test12= 6.11D-14 1.00D-09 XBig12= 2.54D-14 8.97D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 917 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 379.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 432.899 -5.979 387.309 -23.454 -18.603 317.620 458.461 -9.247 430.413 -33.221 -19.374 364.548 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT74334.200S 2023-01-20T01:51:02.000 -24.69622 -19.16113 -19.15929 -19.13259 -19.09532 -14.35177 -10.28219 -10.26519 -10.24104 -10.23928 -10.21722 -10.21695 -10.21564 -10.21536 -10.20584 -10.20250 -10.20199 -10.19415 -10.18804 -10.18740 -10.18731 -10.18638 -10.18602 -10.18060 -10.17763 -10.17697 -10.17594 -1.23213 -1.08269 -1.06195 -1.04793 -1.03821 -0.94157 -0.88295 -0.86462 -0.82043 -0.78136 -0.76888 -0.76444 -0.75940 -0.74964 -0.72401 -0.70608 -0.69844 -0.66575 -0.64638 -0.63357 -0.61507 -0.60928 -0.60636 -0.57551 -0.55359 -0.55223 -0.54357 -0.51954 -0.51607 -0.50174 -0.49161 -0.48879 -0.48410 -0.48052 -0.47825 -0.47665 -0.47286 -0.46321 -0.46010 -0.45453 -0.45215 -0.44506 -0.43837 -0.43689 -0.43536 -0.42116 -0.41520 -0.41107 -0.40270 -0.39966 -0.39211 -0.38524 -0.37832 -0.37359 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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 -0.210393 -0.225589 -0.419760 -0.193894 -0.217907 0.192102 -0.234115 -0.070156 -0.346240 -0.313261 -0.340866 1.530448 -0.582117 0.860918 1.196790 0.084583 -0.910470 -1.055576 -0.818005 -0.667031 -0.334019 0.013031 0.110893 -0.027536 -0.449827 -0.263592 -0.254290 0.184439 0.202032 0.193474 0.181995 0.172756 0.186378 0.185297 0.167027 0.190631 0.200139 0.160348 0.168702 0.170766 0.164862 0.171165 0.170601 0.183219 0.177022 0.179279 0.175606 0.181021 0.179120 -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 -0.210393 -0.225589 -0.419760 -0.193894 -0.217907 0.192102 0.152356 0.305313 0.012894 0.039063 -0.340866 1.530448 -0.391486 0.860918 1.196790 0.284722 -0.750123 -1.055576 -0.649303 -0.496264 -0.334019 0.177892 0.282058 0.143065 -0.449827 0.275928 0.281458 -0.00000 -2.58795489e-01 9.42503515e-01 -1.61043083e+00 4.32899275e+02 -5.97872860e+00 3.87308906e+02 -2.34542870e+01 -1.86028578e+01 3.17620204e+02 -0.0009 -0.0007 0.0004 4.2375 7.9300 8.4700 25.4406 32.7702 38.5868 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 25.2992 32.7318 38.4270 46.2280 49.1785 57.7120 83.3684 85.4856 87.6846 109.3846 134.4748 148.3823 160.1324 183.3316 203.1226 214.5308 221.2082 243.4783 256.5704 284.9492 289.7557 308.0474 326.1958 354.0034 361.3568 379.6157 389.7826 417.3631 428.8488 434.5055 464.2407 478.6605 481.3553 497.6172 517.9263 539.7289 556.9923 581.1165 603.9306 623.5862 629.4145 646.1190 670.6945 693.2128 728.1787 747.8251 753.9915 763.9826 775.4715 816.8961 826.3225 828.8832 843.2453 852.9983 855.2759 874.2530 877.5465 903.6394 930.8731 949.3698 964.9232 967.6590 984.8610 1000.0756 1024.7865 1028.6626 1029.3601 1042.8903 1076.5231 1080.1586 1107.6621 1124.5945 1136.1033 1157.3949 1168.4163 1169.2090 1172.8247 1174.3851 1201.1938 1208.1243 1209.7524 1217.1711 1243.7038 1245.0885 1264.2993 1268.4924 1277.9820 1293.2075 1312.8675 1316.1874 1323.9259 1330.2088 1351.0006 1357.8044 1366.6637 1391.5513 1393.8183 1420.8903 1430.4135 1443.1437 1470.6099 1471.7977 1477.1067 1479.8752 1484.7899 1485.8079 1487.9872 1490.4181 1491.2796 1492.5362 1496.1515 1527.1958 1538.3608 1590.7518 1606.5948 1624.1101 1631.6712 1633.4318 1653.1363 2997.1598 3016.7126 3017.6422 3018.5365 3028.6121 3046.5345 3085.0292 3085.1700 3101.4788 3107.9837 3138.2564 3138.3551 3139.4578 3153.1779 3164.2898 3183.1859 3183.7565 3186.5883 3199.6575 3201.5255 3212.0978 3218.0723 4.4304 5.1608 4.6994 3.7700 6.3916 4.4269 4.7503 4.5049 5.0464 3.6195 4.7524 5.5343 3.9041 3.7210 2.4186 3.9320 2.7527 4.8902 1.2475 1.8463 3.4740 3.4627 2.5804 5.9308 5.1288 6.0571 4.0917 5.5689 2.9934 1.9559 4.0313 3.3743 3.1790 5.7260 3.5883 6.8529 3.6183 3.7725 2.9924 4.3072 4.6540 6.6419 3.8156 3.1956 3.3313 4.2823 4.9004 3.5068 4.8308 3.8532 1.2670 1.7831 2.9542 1.9318 1.7293 1.8986 3.7486 1.6614 2.4897 1.3623 1.5785 2.6815 1.3541 3.7125 2.2692 2.5889 7.8651 4.7058 2.5370 2.2336 4.1164 1.3010 2.1911 2.4519 1.3341 1.4512 1.2734 1.4452 1.7260 1.3585 2.9900 2.3727 1.6453 1.4567 2.7805 1.6474 2.7357 1.4749 1.4384 2.9651 1.6555 1.2260 7.0898 1.2486 2.0482 1.3885 1.2659 1.3205 3.0570 2.9307 1.9379 1.1968 1.0934 1.1414 1.1125 1.0459 1.0773 1.3950 1.0890 1.1446 1.1200 2.5042 2.7355 7.7301 6.7091 6.9883 5.8178 6.0058 8.2703 1.0698 1.0327 1.0329 1.0727 1.0702 1.0599 1.1076 1.1078 1.0967 1.1050 1.1024 1.1023 1.0941 1.0918 1.0885 1.0892 1.0900 1.0892 1.0954 1.0959 1.0924 1.0904 0.0017 0.0033 0.0041 0.0047 0.0091 0.0087 0.0195 0.0194 0.0229 0.0255 0.0506 0.0718 0.0590 0.0737 0.0588 0.1066 0.0794 0.1708 0.0484 0.0883 0.1718 0.1936 0.1618 0.4379 0.3946 0.5143 0.3663 0.5715 0.3244 0.2176 0.5119 0.4555 0.4340 0.8354 0.5671 1.1762 0.6614 0.7506 0.6430 0.9868 1.0863 1.6337 1.0113 0.9048 1.0407 1.4110 1.6414 1.2059 1.7116 1.5150 0.5097 0.7218 1.2377 0.8282 0.7453 0.8550 1.7008 0.7993 1.2711 0.7234 0.8659 1.4793 0.7738 2.1877 1.4041 1.6140 4.9101 3.0155 1.7323 1.5354 2.9756 0.9694 1.6662 1.9351 1.0731 1.1688 1.0320 1.1744 1.4673 1.1683 2.5782 2.0711 1.4994 1.3305 2.6186 1.5618 2.6325 1.4533 1.4608 3.0263 1.7096 1.2782 7.6242 1.3563 2.2540 1.5842 1.4490 1.5708 3.6853 3.5962 2.4693 1.5274 1.4055 1.4728 1.4450 1.3604 1.4053 1.8257 1.4269 1.5023 1.4771 3.4412 3.8142 11.5250 10.2030 10.8606 9.1258 9.4411 13.3164 5.6623 5.5372 5.5415 5.7584 5.7834 5.7957 6.2108 6.2125 6.2158 6.2890 6.3971 6.3965 6.3534 6.3958 6.4215 6.5027 6.5095 6.5163 6.6077 6.6179 6.6407 6.6534 0.1371 0.4655 0.7888 0.4100 0.2671 2.5329 30.3480 1.3211 5.1149 0.8827 2.2704 0.4935 1.6820 6.6874 0.7118 8.6503 0.1054 5.4624 0.4414 0.6465 3.6353 32.3129 14.3583 4.1218 1.4820 1.8174 6.5116 3.4292 0.6974 0.4904 7.8213 1.2194 5.1581 1.6771 23.8364 57.9525 1.7181 30.5341 40.1260 15.0972 17.1858 5.3277 9.7868 9.7337 3.2070 1.2870 4.0360 3.3120 69.2476 22.3090 3.7596 70.9809 96.4884 35.1474 1.9570 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Gaussian 16 20-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C21H22FNO4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 349.22740319999974 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oldchk=/home/apulgar/almacen/pesticidas/H/flumorph_Z/gaussian/octanol/CONF1/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction flumorph_Z CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 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 2541.9409065226 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 -0.0599150105 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.541741 0.000000 8.535639 4.897594 0.000000 9.842385 4.831312 5.055218 0.000000 9.791455 5.184211 6.918014 2.603620 0.000000 8.653377 2.837395 2.274399 4.745002 5.916040 0.000000 8.390032 2.438800 3.643764 5.277120 5.788184 1.467265 0.000000 10.103721 2.441924 2.775613 4.810787 6.204353 1.467145 2.448350 0.000000 9.191632 1.433828 4.638425 4.704000 4.774845 2.453064 1.524732 2.851627 0.000000 10.719419 1.432365 4.010376 4.183157 5.245498 2.444842 2.840960 1.525030 2.359218 0.000000 7.890280 4.137201 1.244844 4.844356 6.297866 1.352886 2.513725 2.452287 3.613758 3.565014 0.000000 5.626992 5.294198 3.426328 4.946541 5.658430 3.222411 3.357838 4.598153 4.172981 5.180999 2.545870 0.000000 6.399372 5.040827 2.349759 5.337846 6.442428 2.464463 2.966713 3.825054 4.131866 4.756346 1.493262 1.348823 0.000000 6.456343 4.706610 3.921965 3.708771 4.175031 3.331115 3.368892 4.485173 3.617099 4.631127 3.053025 1.485712 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6.566481 5.321655 8.385995 6.043376 4.671161 8.419349 6.696442 2.342026 9.911133 8.503018 6.369476 6.553415 6.275135 1.792687 1.783065 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:6.7459,.7408,-.1904;-3.4019,-1.5219,-1.9314;-.6586,-2.9804,1.8546;-2.8687,1.5648,1.7469;-2.7032,3.3074,-.1805;-1.3015,-2.4396,-.2589;-1.0357,-2.0384,-1.645;-2.6797,-2.8954,-.0459;-2.0709,-1.0172,-2.1034;-3.6523,-1.8377,-.5569;-.3964,-2.4791,.7458;1.3153,-.6463,.307;.9767,-1.9324,.5323;.3083,.4406,.1983;2.7491,-.2752,.157;-.7783,.5039,1.0894;.3949,1.3908,-.8189;-1.7728,1.4605,.9421;3.6407,-1.0996,-.5459;3.2406,.9105,.725;-1.6854,2.407,-.1073;-.5959,2.3627,-.9732;4.9877,-.767,-.6662;4.5849,1.2558,.6205;5.4283,.4048,-.0747;-3.0222,.612,2.8057;-2.6719,4.2862,-1.2263;-1.1045,-2.931,-2.2782;-.0337,-1.6283,-1.7375;-2.8401,-3.077,1.0148;-2.8337,-3.8347,-.5895;-1.9598,-.0812,-1.5458;-1.9477,-.8131,-3.1684;-4.676,-2.2117,-.5016;-3.5733,-.9256,.05;1.7537,-2.6686,.712;-.8333,-.2043,1.9033;1.2254,1.3694,-1.5143;3.2766,-2.0032,-1.0206;2.5686,1.5659,1.2657;-.5133,3.0777,-1.7803;5.6807,-1.3929,-1.2153;4.9749,2.1624,1.067;-3.9667,.8604,3.2881;-2.2081,.6945,3.5326;-3.0677,-.4099,2.4168;-1.7886,4.9268,-1.1414;-3.5706,4.8865,-1.0911;-2.6954,3.8108,-2.2118; 0.2605860 0.1280803 0.1042150 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= 1.15D-06 NBF= 726 NBsUse= 721 1.00D-06 EigRej= 8.70D-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= 748 748 748 748 748 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1269.36101784036 -1269.36101784051 -0.000000000156 -1269.36101784 2 1.264141854384e+03 -8.048028620268e+03 2.972640592068e+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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0.01104 0.01691 0.01855 0.02272 0.02482 0.02970 0.03339 0.03687 0.03904 0.04391 0.04600 0.04984 0.05181 0.05623 0.06025 0.06237 0.06337 0.07145 0.07321 0.07803 0.07942 0.08172 0.08648 0.09128 0.09371 0.09542 0.10093 0.10495 0.10739 0.11073 0.11370 0.11629 0.12056 0.12113 0.12444 0.12699 0.13146 0.13352 0.13502 0.13598 0.13836 0.14209 0.14241 0.14528 0.15098 0.15284 0.15438 0.15709 0.15839 0.16245 0.16455 0.16948 0.17287 0.17643 0.17720 0.17910 0.18026 0.18428 0.18543 0.18816 0.19145 0.19430 0.19640 0.19738 0.20157 0.20345 0.20455 0.20795 0.20891 0.21090 0.21300 0.21587 0.21626 0.22084 0.22357 0.22442 0.22644 0.22956 0.23082 0.23345 0.23658 0.23845 0.24130 0.24481 0.24731 0.25122 0.25400 0.25562 0.25928 0.26047 0.26179 0.26431 0.26565 0.26969 0.27282 0.27520 0.27983 0.28142 0.28544 0.28704 0.29099 0.29318 0.29691 0.30043 0.30432 0.30645 0.31119 0.31342 0.31566 0.31945 0.32355 0.32530 0.32748 0.32834 0.33132 0.33521 0.33636 0.34172 0.34308 0.34590 0.34670 0.35061 0.35191 0.35639 0.35848 0.35941 0.36464 0.36711 0.37429 0.37693 0.38091 0.38298 0.39241 0.39432 0.39684 0.40366 0.40862 0.41278 0.41746 0.42212 0.42889 0.43486 0.43931 0.44656 0.45187 0.45507 0.46401 0.46472 0.46936 0.47874 0.47962 0.49295 0.49844 0.50902 0.51513 0.51681 0.52064 0.52346 0.53038 0.53757 0.54571 0.55279 0.55619 0.56328 0.56916 0.57042 0.57422 0.58250 0.58268 0.58424 0.59495 0.60083 0.60151 0.60861 0.60910 0.61668 0.61775 0.62592 0.63410 0.63833 0.64450 0.64773 0.64892 0.65957 0.66038 0.66409 0.66526 0.67050 0.67423 0.67799 0.68103 0.68295 0.68813 0.69257 0.69493 0.70328 0.70489 0.71301 0.71624 0.72020 0.72279 0.72370 0.72791 0.73244 0.73603 0.73894 0.74165 0.74350 0.74794 0.75570 0.76178 0.76763 0.77188 0.77579 0.78002 0.78926 0.79052 0.80164 0.80413 0.80638 0.80810 0.81595 0.82485 0.83297 0.84296 0.84825 0.85223 0.86954 0.87450 0.88161 0.88840 0.88974 0.89797 0.90246 0.90736 0.91691 0.92318 0.92551 0.93110 0.94984 0.96627 0.97006 0.97668 0.98147 0.98276 0.99399 1.00115 1.00997 1.01609 1.02387 1.03138 1.03518 1.04042 1.04258 1.05014 1.05723 1.06121 1.07214 1.07606 1.08120 1.08651 1.08997 1.10142 1.10267 1.11358 1.12404 1.12701 1.13725 1.14391 1.15020 1.15562 1.16813 1.18320 1.18610 1.18811 1.19994 1.20636 1.21433 1.23487 1.25009 1.25449 1.26316 1.26950 1.27916 1.29241 1.29944 1.30116 1.30723 1.31666 1.32981 1.33029 1.34225 1.36412 1.37835 1.38141 1.39900 1.40353 1.40739 1.42131 1.43367 1.43639 1.44688 1.45558 1.46561 1.47625 1.47882 1.48697 1.49022 1.49872 1.50270 1.51359 1.51651 1.52046 1.52428 1.53459 1.54779 1.54958 1.55589 1.56038 1.56622 1.57039 1.57654 1.58361 1.58829 1.59050 1.60080 1.60245 1.61297 1.61418 1.62083 1.62590 1.63268 1.63794 1.64517 1.65144 1.66051 1.66632 1.67342 1.67689 1.68324 1.68615 1.69693 1.69942 1.71003 1.71452 1.71624 1.72021 1.72317 1.73296 1.73560 1.74744 1.76086 1.76730 1.77412 1.77490 1.77774 1.78494 1.79092 1.79379 1.79762 1.80558 1.82190 1.83052 1.83234 1.84974 1.85676 1.86749 1.88156 1.88829 1.90420 1.90618 1.90834 1.91368 1.91990 1.92909 1.93521 1.93825 1.94649 1.94786 1.96640 1.96936 1.97490 1.98168 1.98802 1.99296 1.99937 2.00647 2.01166 2.03559 2.03988 2.04521 2.05926 2.07222 2.07812 2.07890 2.08820 2.09659 2.10493 2.11177 2.11279 2.12705 2.12968 2.15180 2.15488 2.16848 2.17370 2.18708 2.21061 2.21647 2.22379 2.22982 2.23481 2.23761 2.24736 2.26484 2.27999 2.28234 2.29581 2.31801 2.32111 2.33451 2.34074 2.35634 2.36910 2.40257 2.41154 2.42564 2.43102 2.44903 2.45414 2.45857 2.46997 2.48039 2.48468 2.49821 2.52031 2.53246 2.54189 2.54346 2.55722 2.56100 2.56455 2.56780 2.58525 2.59129 2.59665 2.61494 2.62633 2.63036 2.63178 2.64342 2.66569 2.67855 2.68741 2.69350 2.70996 2.72005 2.72551 2.73503 2.73636 2.74257 2.76246 2.77060 2.77535 2.78453 2.78536 2.79951 2.80933 2.81619 2.82026 2.82823 2.83123 2.83801 2.83973 2.84792 2.86345 2.87344 2.87447 2.88285 2.89940 2.90865 2.90993 2.91763 2.92815 2.93571 2.94244 2.94919 2.95670 2.96137 2.96429 2.98253 2.99059 3.00903 3.02304 3.04189 3.04459 3.05194 3.06068 3.07338 3.08681 3.10397 3.11269 3.12133 3.13492 3.14191 3.16272 3.17324 3.18338 3.19324 3.20268 3.20588 3.21584 3.22301 3.23381 3.24748 3.27032 3.28993 3.32592 3.33613 3.35536 3.36550 3.37042 3.38511 3.41575 3.42394 3.43284 3.47316 3.50633 3.51408 3.52873 3.57909 3.60392 3.62046 3.64563 3.65957 3.68038 3.73982 3.74437 3.76402 3.78196 3.78763 3.79342 3.80714 3.82668 3.84043 3.84278 3.85187 3.85733 3.86193 3.88127 3.96797 3.98655 4.00143 4.00998 4.04229 4.07295 4.09089 4.10584 4.11149 4.12263 4.14972 4.16331 4.17341 4.17844 4.20845 4.23986 4.28043 4.32034 4.43921 4.46149 4.83875 4.85819 4.86114 4.86586 5.00695 5.02972 5.08644 5.12987 5.14768 5.26385 5.35468 5.40521 5.50455 5.64569 5.71431 5.79751 5.87443 6.32505 6.43700 6.72089 23.57245 23.70333 23.81284 23.84441 23.89109 23.91910 23.92232 23.92951 23.93195 23.94237 23.95178 23.95367 23.96957 23.98364 24.04138 24.05396 24.09884 24.10703 24.17616 24.18119 24.23562 35.57193 49.93391 49.95132 50.01748 50.03933 66.79140 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 -0.210393 -0.225589 -0.419760 -0.193894 -0.217906 0.192102 -0.234115 -0.070156 -0.346240 -0.313261 -0.340866 1.530447 -0.582117 0.860918 1.196790 0.084583 -0.910470 -1.055576 -0.818005 -0.667031 -0.334019 0.013031 0.110893 -0.027536 -0.449827 -0.263592 -0.254290 0.184439 0.202032 0.193474 0.181995 0.172756 0.186378 0.185297 0.167027 0.190631 0.200139 0.160348 0.168702 0.170766 0.164862 0.171165 0.170601 0.183219 0.177022 0.179279 0.175606 0.181021 0.179120 -0.00000 -0.6578 2.3956 -4.0933 4.7882 -176.2906 -153.1674 -158.1093 -3.3709 -6.4399 5.0167 -13.7681 9.3550 4.4131 -3.3709 -6.4399 5.0167 -146.2152 88.5507 -3.7394 -4.2811 -46.5100 35.0475 -4.4645 46.8580 -83.6610 45.9500 -9567.7503 -3591.4767 -1496.8224 -138.7503 -192.9946 -105.1625 -4.6419 -109.3284 54.5294 -1864.0473 -1643.5377 -950.5923 -27.8949 114.7153 -65.5437 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA APULGAR 2023-01-20T00:00:00.000 0 Wavefunction flumorph_Z CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1269.3610178 RMSD=5.428e-09 Dipole=0.2381908,0.8720512,1.6527457 Quadrupole=-10.1601294,7.2964593,2.8636701,2.6796149,-4.7948188,-3.5458757 PG=C01 [X(C21H22F1N1O4)] 0 -6.698467969 0.698778385 0.1641966528 0 3.4411768637 -1.5970282535 1.9092424807 0 0.7431024133 -2.8992808644 -1.9651548356 0 2.9315058578 1.6457739944 -1.635619727 0 2.738596467 3.3015324158 0.3644017452 0 1.3620446115 -2.449064232 0.1765980786 0 1.0803346996 -2.1100354442 1.5760857251 0 2.7443581202 -2.8894995943 -0.0418998628 0 2.1062720276 -1.1056829875 2.0894426462 0 3.7069577131 -1.8513073977 0.5249115327 0 0.4673445965 -2.4481014352 -0.8381980004 0 -1.25691448 -0.6432601529 -0.3372650615 0 -0.9102685289 -1.9168129365 -0.6151581892 0 -0.255934721 0.4419304045 -0.1707073492 0 -2.6938012957 -0.2848222478 -0.1860196179 0 0.8393048461 0.548590023 -1.0468563367 0 -0.3571259286 1.3462195624 0.8861823106 0 1.8279598937 1.5018813394 -0.8475541908 0 -3.588762855 -1.1428987547 0.4708254132 0 -3.1848990753 0.9225572225 -0.7066492008 0 1.7256768428 2.4010483674 0.2413484139 0 0.6276538056 2.3144504919 1.0931361891 0 -4.9384133216 -0.821266412 0.5916582691 0 -4.5317208155 1.2575179944 -0.6009724465 0 -5.3782455053 0.3735291142 0.0474975851 0 3.1000394952 0.7408636051 -2.7335124328 0 2.6923292191 4.2333546309 1.4516524347 0 1.1467371441 -3.0292348198 2.1702558837 0 0.0756277968 -1.7084417319 1.6761205275 0 2.9163155885 -3.0237135046 -1.1077904269 0 2.8969965362 -3.8510195909 0.461577829 0 1.9966283413 -0.1466215084 1.572238746 0 1.9712972196 -0.9489820255 3.1609950906 0 4.7328395371 -2.218385505 0.4639105853 0 3.6299907451 -0.9137579116 -0.0422547639 0 -1.6820694422 -2.6475398929 -0.8350211506 0 0.905814614 -0.1230114304 -1.8903957158 0 -1.1946063169 1.2910365143 1.5713183419 0 -3.2254719829 -2.0649177878 0.9092974026 0 -2.5103535207 1.6038017471 -1.2111363307 0 0.5336502912 2.9930349346 1.9298764214 0 -5.6341963147 -1.4734533681 1.1055703594 0 -4.9212109821 2.1812671399 -1.0113850622 0 4.0482190793 1.0140628841 -3.1947911539 0 2.292949818 0.8518495268 -3.4644557262 0 3.1462111299 -0.2969120751 -2.3892615473 0 1.8070444457 4.873566538 1.3857427681 0 3.5896444644 4.8427086328 1.352196468 0 2.7079086085 3.7153399411 2.4156361016 Gaussian 16 20-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 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-6.6985,.6988,.1642;3.4412,-1.597,1.9092;.7431,-2.8993,-1.9652;2.9315,1.6458,-1.6356;2.7386,3.3015,.3644;1.362,-2.4491,.1766;1.0803,-2.11,1.5761;2.7444,-2.8895,-.0419;2.1063,-1.1057,2.0894;3.707,-1.8513,.5249;.4673,-2.4481,-.8382;-1.2569,-.6433,-.3373;-.9103,-1.9168,-.6152;-.2559,.4419,-.1707;-2.6938,-.2848,-.186;.8393,.5486,-1.0469;-.3571,1.3462,.8862;1.828,1.5019,-.8476;-3.5888,-1.1429,.4708;-3.1849,.9226,-.7066;1.7257,2.401,.2413;.6277,2.3144,1.0931;-4.9384,-.8213,.5917;-4.5317,1.2575,-.601;-5.3782,.3735,.0475;3.1,.7409,-2.7335;2.6923,4.2334,1.4517;1.1467,-3.0292,2.1703;.0756,-1.7084,1.6761;2.9163,-3.0237,-1.1078;2.897,-3.851,.4616;1.9966,-.1466,1.5722;1.9713,-.949,3.161;4.7328,-2.2184,.4639;3.63,-.9138,-.0423;-1.6821,-2.6475,-.835;.9058,-.123,-1.8904;-1.1946,1.291,1.5713;-3.2255,-2.0649,.9093;-2.5104,1.6038,-1.2111;.5336,2.993,1.9299;-5.6342,-1.4735,1.1056;-4.9212,2.1813,-1.0114;4.0482,1.0141,-3.1948;2.2929,.8518,-3.4645;3.1462,-.2969,-2.3893;1.807,4.8736,1.3857;3.5896,4.8427,1.3522;2.7079,3.7153,2.4156; oldchk=/home/apulgar/almacen/pesticidas/H/flumorph_Z/gaussian/octanol/CONF1/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum flumorph_Z CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 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 2541.9409065226 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 -0.0599150105 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.541741 0.000000 8.535639 4.897594 0.000000 9.842385 4.831312 5.055218 0.000000 9.791455 5.184211 6.918014 2.603620 0.000000 8.653377 2.837395 2.274399 4.745002 5.916040 0.000000 8.390032 2.438800 3.643764 5.277120 5.788184 1.467265 0.000000 10.103721 2.441924 2.775613 4.810787 6.204353 1.467145 2.448350 0.000000 9.191632 1.433828 4.638425 4.704000 4.774845 2.453064 1.524732 2.851627 0.000000 10.719419 1.432365 4.010376 4.183157 5.245498 2.444842 2.840960 1.525030 2.359218 0.000000 7.890280 4.137201 1.244844 4.844356 6.297866 1.352886 2.513725 2.452287 3.613758 3.565014 0.000000 5.626992 5.294198 3.426328 4.946541 5.658430 3.222411 3.357838 4.598153 4.172981 5.180999 2.545870 0.000000 6.399372 5.040827 2.349759 5.337846 6.442428 2.464463 2.966713 3.825054 4.131866 4.756346 1.493262 1.348823 0.000000 6.456343 4.706610 3.921965 3.708771 4.175031 3.331115 3.368892 4.485173 3.617099 4.631127 3.053025 1.485712 2.487842 0.000000 4.138536 6.614376 4.670441 6.121489 6.532675 4.611434 4.547584 6.031475 5.375151 6.627897 3.885609 1.488622 2.455309 2.543933 0.000000 7.635917 4.484633 3.569361 2.434699 3.630103 3.279638 3.742487 4.057046 3.765395 4.056278 3.026888 2.513595 3.053782 1.406614 3.730745 0.000000 6.415065 4.912888 5.231147 4.155035 3.698513 4.226492 3.806305 5.331215 3.678042 5.183770 4.248542 2.502893 3.634195 1.394631 3.044662 2.409211 0.000000 8.623722 4.450353 4.668637 1.363659 2.353049 4.108033 4.413493 4.557751 3.937359 4.081442 4.177766 3.791896 4.386271 2.433975 4.906757 1.387777 2.793684 0.000000 3.627129 7.189946 5.271047 7.397818 7.733031 5.128658 4.894632 6.589531 5.920703 7.330232 4.457477 2.517969 2.992095 3.745796 1.403103 4.977175 4.100208 6.170403 0.000000 3.626791 7.556195 5.623120 6.228679 6.472594 5.729106 5.709616 7.080237 6.318891 7.530522 4.971673 2.511046 3.639277 3.016135 1.403566 4.055836 3.273057 5.048190 2.411568 0.000000 8.594760 4.659338 5.824740 2.355307 1.360889 4.864156 4.748459 5.395168 3.982144 4.699831 5.124751 4.300983 5.130861 2.816863 5.189252 2.424197 2.422095 1.415864 6.391830 5.215208 0.000000 7.559457 4.886881 6.045616 3.633314 2.441611 4.906164 4.473727 5.731478 3.856974 5.211385 5.141756 3.787571 4.815295 2.425770 4.407326 2.782558 1.396457 2.422247 5.488051 4.439837 1.392371 0.000000 2.364541 8.517944 6.567729 8.542990 8.716972 6.520565 6.233406 7.981476 7.207763 8.706772 5.823513 3.801055 4.345409 4.909427 2.435331 6.159810 5.076705 7.297407 1.392697 2.793087 7.410542 6.408222 0.000000 2.364840 8.832707 6.853009 7.544600 7.613636 7.005700 6.897475 8.393548 7.542281 8.877400 6.227242 3.795636 4.815755 4.374089 2.434943 5.435928 4.432464 6.369149 2.792834 1.391867 6.416556 5.532292 2.430866 0.000000 1.364695 9.226668 7.227237 8.573416 8.634625 7.308571 7.086461 8.753973 7.897823 9.365828 6.551105 4.262308 5.064346 5.127413 2.773842 6.315551 5.182775 7.348720 2.383487 2.383472 7.390137 6.397762 1.384594 1.385119 0.000000 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10.388405 3.378372 2.339533 4.699250 6.496743 2.096577 3.377695 1.087982 3.815404 2.159946 2.530112 4.865811 4.013809 4.790823 6.310673 4.132679 5.812716 4.661893 6.953096 7.277279 5.715404 6.211123 8.332807 8.605757 9.037460 4.104725 7.698439 3.725188 4.189225 0.000000 10.623655 2.733559 3.381434 5.883381 7.154966 2.098278 2.751984 1.096042 3.288170 2.158448 3.092055 5.308752 4.404064 5.363784 6.662895 5.085866 6.146617 5.613396 7.028448 7.819287 6.364656 6.600137 8.401784 9.078106 9.300425 5.597787 8.147346 2.580372 3.745114 1.774183 0.000000 8.848841 2.074602 4.654204 3.791706 3.728157 2.766180 2.166703 3.269239 1.095135 2.632124 3.666841 3.805049 4.045780 2.908315 5.011058 2.946587 2.870437 2.932816 5.779470 5.760616 2.887093 2.856660 7.036440 7.022378 7.548785 4.532619 4.436522 3.064213 2.477966 4.038074 3.970742 0.000000 9.319911 2.036515 5.620457 5.537353 5.145537 3.395300 2.157266 3.823842 1.091329 3.282628 4.527999 4.769973 4.847623 4.242103 5.779858 4.607618 3.982999 4.700611 6.179716 6.711758 4.450547 4.090405 7.373052 7.830088 8.090654 6.234970 5.504394 2.447226 2.524915 4.839432 4.070085 1.780048 0.000000 11.801460 2.035549 4.720379 4.752321 5.869958 3.390873 3.819616 2.158772 3.283187 1.091284 4.465725 6.245002 5.753260 5.689278 7.701693 5.009809 6.228360 4.898842 8.390816 8.598041 5.516496 6.147770 9.772481 9.952284 10.446313 4.652602 6.838440 4.053298 4.839330 2.533487 2.456790 3.606584 4.063467 0.000000 10.455618 2.076259 3.996745 3.094818 4.327658 2.747479 3.248207 2.165156 2.627297 1.098454 3.604173 4.903269 4.684900 4.117622 6.356617 3.306904 4.676173 3.119477 7.240591 7.089160 3.833377 4.552414 8.592319 8.464050 9.100191 3.203356 5.440931 3.941699 4.027137 2.469132 3.068979 2.421355 3.607397 1.781722 0.000000 6.112327 5.906116 2.687384 6.352840 7.508153 3.213938 3.705836 4.503426 5.028056 5.614714 2.158649 2.108472 1.085347 3.466987 2.650894 4.076451 4.546222 5.434902 2.757655 3.875638 6.185430 5.802927 3.996807 4.839914 4.854628 6.160691 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8.133244 6.701349 2.725730 2.832959 8.863571 7.563253 8.583101 5.976565 1.094507 7.969049 6.812118 8.355550 8.840842 5.027227 6.089382 7.726955 6.233413 8.583283 6.042441 4.677485 8.584625 6.006252 2.335383 9.784438 7.633094 6.395305 6.319394 6.540480 0.000000 11.154764 6.465489 8.890783 4.424995 2.018724 7.714544 7.395094 7.902219 6.174730 6.745963 8.228153 7.512607 8.355288 6.039418 8.254658 5.635537 5.293354 4.370762 9.387963 8.093261 3.266506 3.902895 10.265807 9.089831 10.104398 5.810152 1.089210 8.282784 7.441157 8.269553 8.766634 5.242093 6.279688 7.207981 5.923093 9.416937 6.509664 5.962503 9.713767 7.366897 3.618578 11.181859 9.225207 5.961872 6.388154 6.372664 1.783183 0.000000 10.131562 5.386592 8.173433 4.554753 2.092783 6.695112 6.106459 7.047320 4.869356 5.963263 7.320900 6.503513 7.348338 5.117494 7.207522 5.050628 4.164901 4.040064 8.187359 7.230040 2.723907 2.835306 9.076009 8.219066 9.064307 5.959447 1.094462 6.927247 6.073977 7.607418 7.816898 4.016464 4.780592 6.566481 5.321655 8.385995 6.043376 4.671161 8.419349 6.696442 2.342026 9.911133 8.503018 6.369476 6.553415 6.275135 1.792687 1.783065 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:6.7459,.7408,-.1904;-3.4019,-1.5219,-1.9314;-.6586,-2.9804,1.8546;-2.8687,1.5648,1.7469;-2.7032,3.3074,-.1805;-1.3015,-2.4396,-.2589;-1.0357,-2.0384,-1.645;-2.6797,-2.8954,-.0459;-2.0709,-1.0172,-2.1034;-3.6523,-1.8377,-.5569;-.3964,-2.4791,.7458;1.3153,-.6463,.307;.9767,-1.9324,.5323;.3083,.4406,.1983;2.7491,-.2752,.157;-.7783,.5039,1.0894;.3949,1.3908,-.8189;-1.7728,1.4605,.9421;3.6407,-1.0996,-.5459;3.2406,.9105,.725;-1.6854,2.407,-.1073;-.5959,2.3627,-.9732;4.9877,-.767,-.6662;4.5849,1.2558,.6205;5.4283,.4048,-.0747;-3.0222,.612,2.8057;-2.6719,4.2862,-1.2263;-1.1045,-2.931,-2.2782;-.0337,-1.6283,-1.7375;-2.8401,-3.077,1.0148;-2.8337,-3.8347,-.5895;-1.9598,-.0812,-1.5458;-1.9477,-.8131,-3.1684;-4.676,-2.2117,-.5016;-3.5733,-.9256,.05;1.7537,-2.6686,.712;-.8333,-.2043,1.9033;1.2254,1.3694,-1.5143;3.2766,-2.0032,-1.0206;2.5686,1.5659,1.2657;-.5133,3.0777,-1.7803;5.6807,-1.3929,-1.2153;4.9749,2.1624,1.067;-3.9667,.8604,3.2881;-2.2081,.6945,3.5326;-3.0677,-.4099,2.4168;-1.7886,4.9268,-1.1414;-3.5706,4.8865,-1.0911;-2.6954,3.8108,-2.2118; 0.2605860 0.1280803 0.1042150 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= 1.15D-06 NBF= 726 NBsUse= 721 1.00D-06 EigRej= 8.70D-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= 748 748 748 748 748 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1269.36101784036 -1269.36101784 1 1.264141852418e+03 -8.048028619144e+03 2.972640592910e+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 3.7760 328.35 0.1568 0.000 98 99 0.69780 -1269.22225114 2 Singlet-A 4.2879 289.15 0.0896 0.000 97 99 0.59349 98 100 0.33164 3 Singlet-A 4.3825 282.91 0.0381 0.000 97 99 -0.33697 98 100 0.59616 4 Singlet-A 4.6076 269.09 0.1407 0.000 96 99 0.67447 97 99 -0.11197 5 Singlet-A 4.6613 265.99 0.0087 0.000 95 99 0.45105 98 101 0.43844 98 102 -0.24685 6 Singlet-A 4.8042 258.07 0.2885 0.000 93 99 -0.12661 95 99 -0.41830 97 100 -0.16483 98 101 0.49608 7 Singlet-A 4.9091 252.56 0.0404 0.000 94 99 0.55112 95 99 0.16528 96 100 0.11829 97 100 -0.18713 97 101 -0.11685 98 102 0.24653 8 Singlet-A 4.9618 249.88 0.0726 0.000 93 99 0.44369 94 99 0.20048 95 99 -0.20092 95 100 -0.10028 96 100 -0.21655 97 100 0.30641 98 100 0.10135 98 101 0.12276 9 Singlet-A 4.9902 248.46 0.0129 0.000 94 99 -0.21980 95 99 0.17211 95 101 -0.10870 96 100 -0.11078 97 100 0.20071 97 101 -0.17854 98 101 0.11252 98 102 0.52313 10 Singlet-A 5.2122 237.87 0.0130 0.000 93 99 -0.26545 94 99 0.14081 95 100 0.13061 96 100 0.28706 97 100 0.52812 PT25142.500S 2023-01-20T02:50:31.000 -24.69622 -19.16113 -19.15929 -19.13259 -19.09532 -14.35177 -10.28219 -10.26519 -10.24104 -10.23928 -10.21722 -10.21695 -10.21564 -10.21536 -10.20584 -10.20250 -10.20199 -10.19415 -10.18804 -10.18740 -10.18731 -10.18638 -10.18602 -10.18060 -10.17763 -10.17697 -10.17594 -1.23213 -1.08269 -1.06195 -1.04793 -1.03821 -0.94156 -0.88295 -0.86462 -0.82043 -0.78136 -0.76888 -0.76444 -0.75940 -0.74964 -0.72401 -0.70608 -0.69844 -0.66575 -0.64638 -0.63357 -0.61507 -0.60928 -0.60636 -0.57551 -0.55359 -0.55223 -0.54357 -0.51954 -0.51607 -0.50174 -0.49161 -0.48879 -0.48410 -0.48052 -0.47825 -0.47665 -0.47286 -0.46321 -0.46010 -0.45453 -0.45215 -0.44506 -0.43837 -0.43689 -0.43536 -0.42116 -0.41520 -0.41107 -0.40270 -0.39966 -0.39211 -0.38524 -0.37832 -0.37359 -0.36829 -0.36788 -0.35803 -0.35408 -0.34043 -0.33725 -0.33292 -0.33094 -0.32330 -0.30068 -0.28409 -0.27218 -0.26973 -0.25474 -0.24650 -0.23826 -0.21327 -0.05492 -0.03035 -0.01743 -0.00793 0.00339 0.00794 0.01104 0.01691 0.01855 0.02272 0.02482 0.02970 0.03339 0.03687 0.03904 0.04391 0.04600 0.04984 0.05181 0.05623 0.06025 0.06237 0.06337 0.07145 0.07321 0.07803 0.07942 0.08172 0.08648 0.09128 0.09371 0.09542 0.10093 0.10495 0.10739 0.11073 0.11370 0.11629 0.12056 0.12113 0.12444 0.12699 0.13146 0.13352 0.13502 0.13598 0.13836 0.14209 0.14241 0.14528 0.15098 0.15284 0.15438 0.15709 0.15839 0.16245 0.16455 0.16948 0.17287 0.17643 0.17720 0.17910 0.18026 0.18428 0.18543 0.18816 0.19145 0.19430 0.19640 0.19738 0.20157 0.20345 0.20455 0.20795 0.20891 0.21090 0.21300 0.21587 0.21626 0.22084 0.22357 0.22442 0.22644 0.22956 0.23082 0.23345 0.23658 0.23845 0.24130 0.24481 0.24731 0.25122 0.25400 0.25562 0.25928 0.26047 0.26179 0.26431 0.26565 0.26969 0.27282 0.27520 0.27983 0.28142 0.28544 0.28704 0.29099 0.29318 0.29691 0.30043 0.30432 0.30645 0.31119 0.31342 0.31566 0.31945 0.32355 0.32530 0.32748 0.32834 0.33132 0.33521 0.33636 0.34172 0.34308 0.34590 0.34670 0.35061 0.35191 0.35639 0.35848 0.35941 0.36464 0.36711 0.37429 0.37693 0.38091 0.38298 0.39241 0.39432 0.39684 0.40366 0.40862 0.41278 0.41746 0.42212 0.42889 0.43486 0.43931 0.44656 0.45187 0.45507 0.46401 0.46472 0.46936 0.47874 0.47962 0.49295 0.49844 0.50902 0.51513 0.51681 0.52064 0.52346 0.53038 0.53757 0.54571 0.55279 0.55619 0.56328 0.56916 0.57042 0.57422 0.58250 0.58268 0.58424 0.59495 0.60083 0.60151 0.60861 0.60910 0.61668 0.61775 0.62592 0.63410 0.63833 0.64450 0.64773 0.64892 0.65957 0.66038 0.66409 0.66526 0.67050 0.67423 0.67799 0.68103 0.68295 0.68813 0.69257 0.69493 0.70328 0.70489 0.71301 0.71624 0.72020 0.72279 0.72370 0.72791 0.73244 0.73603 0.73894 0.74165 0.74350 0.74794 0.75570 0.76178 0.76763 0.77188 0.77579 0.78002 0.78926 0.79052 0.80164 0.80413 0.80638 0.80810 0.81595 0.82485 0.83297 0.84296 0.84825 0.85223 0.86954 0.87450 0.88161 0.88840 0.88974 0.89797 0.90246 0.90736 0.91691 0.92318 0.92551 0.93110 0.94984 0.96627 0.97006 0.97668 0.98147 0.98276 0.99399 1.00115 1.00997 1.01609 1.02387 1.03138 1.03518 1.04042 1.04258 1.05014 1.05723 1.06121 1.07214 1.07606 1.08120 1.08651 1.08997 1.10142 1.10267 1.11358 1.12404 1.12701 1.13725 1.14391 1.15020 1.15562 1.16813 1.18320 1.18610 1.18811 1.19994 1.20636 1.21433 1.23487 1.25009 1.25449 1.26316 1.26950 1.27916 1.29241 1.29944 1.30116 1.30723 1.31666 1.32981 1.33029 1.34225 1.36412 1.37835 1.38141 1.39900 1.40353 1.40739 1.42131 1.43367 1.43639 1.44688 1.45558 1.46561 1.47625 1.47882 1.48697 1.49022 1.49872 1.50270 1.51359 1.51651 1.52046 1.52428 1.53459 1.54779 1.54958 1.55589 1.56038 1.56622 1.57039 1.57654 1.58361 1.58829 1.59050 1.60080 1.60245 1.61297 1.61418 1.62083 1.62590 1.63268 1.63794 1.64517 1.65144 1.66051 1.66632 1.67342 1.67689 1.68324 1.68615 1.69693 1.69942 1.71003 1.71452 1.71624 1.72021 1.72317 1.73296 1.73560 1.74744 1.76086 1.76730 1.77412 1.77490 1.77774 1.78494 1.79092 1.79379 1.79762 1.80558 1.82190 1.83052 1.83234 1.84974 1.85676 1.86749 1.88156 1.88829 1.90420 1.90618 1.90834 1.91368 1.91990 1.92909 1.93521 1.93825 1.94649 1.94786 1.96640 1.96936 1.97490 1.98168 1.98802 1.99296 1.99937 2.00647 2.01166 2.03559 2.03988 2.04521 2.05926 2.07222 2.07812 2.07890 2.08820 2.09659 2.10493 2.11177 2.11279 2.12705 2.12968 2.15180 2.15488 2.16848 2.17370 2.18708 2.21061 2.21647 2.22379 2.22982 2.23481 2.23761 2.24736 2.26484 2.27999 2.28234 2.29582 2.31801 2.32111 2.33451 2.34074 2.35634 2.36910 2.40257 2.41154 2.42564 2.43102 2.44903 2.45414 2.45857 2.46997 2.48039 2.48468 2.49821 2.52031 2.53246 2.54189 2.54346 2.55722 2.56100 2.56455 2.56780 2.58525 2.59129 2.59665 2.61494 2.62633 2.63036 2.63178 2.64342 2.66569 2.67855 2.68741 2.69350 2.70996 2.72005 2.72551 2.73503 2.73636 2.74257 2.76246 2.77060 2.77535 2.78453 2.78536 2.79951 2.80933 2.81619 2.82026 2.82823 2.83123 2.83801 2.83973 2.84792 2.86345 2.87344 2.87447 2.88285 2.89940 2.90865 2.90993 2.91763 2.92815 2.93571 2.94244 2.94919 2.95670 2.96137 2.96429 2.98253 2.99059 3.00903 3.02304 3.04189 3.04459 3.05194 3.06068 3.07338 3.08681 3.10397 3.11269 3.12133 3.13492 3.14191 3.16272 3.17324 3.18338 3.19324 3.20268 3.20588 3.21584 3.22301 3.23381 3.24748 3.27032 3.28993 3.32592 3.33613 3.35536 3.36550 3.37042 3.38511 3.41575 3.42394 3.43284 3.47316 3.50633 3.51408 3.52873 3.57909 3.60392 3.62046 3.64563 3.65957 3.68038 3.73982 3.74437 3.76402 3.78196 3.78763 3.79342 3.80714 3.82668 3.84043 3.84278 3.85187 3.85733 3.86193 3.88127 3.96797 3.98655 4.00143 4.00998 4.04229 4.07295 4.09089 4.10584 4.11149 4.12263 4.14972 4.16331 4.17341 4.17844 4.20845 4.23986 4.28043 4.32034 4.43921 4.46149 4.83875 4.85819 4.86114 4.86586 5.00695 5.02972 5.08644 5.12987 5.14768 5.26385 5.35468 5.40521 5.50455 5.64569 5.71431 5.79751 5.87443 6.32505 6.43700 6.72089 23.57245 23.70333 23.81284 23.84441 23.89109 23.91910 23.92232 23.92951 23.93195 23.94237 23.95178 23.95367 23.96957 23.98364 24.04138 24.05396 24.09884 24.10703 24.17616 24.18119 24.23562 35.57193 49.93391 49.95132 50.01748 50.03933 66.79140 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 -0.210393 -0.225589 -0.419760 -0.193894 -0.217906 0.192102 -0.234115 -0.070156 -0.346240 -0.313261 -0.340866 1.530447 -0.582116 0.860917 1.196789 0.084583 -0.910471 -1.055576 -0.818005 -0.667031 -0.334019 0.013031 0.110893 -0.027536 -0.449826 -0.263592 -0.254290 0.184439 0.202032 0.193474 0.181995 0.172756 0.186378 0.185297 0.167027 0.190631 0.200139 0.160348 0.168702 0.170766 0.164862 0.171165 0.170601 0.183219 0.177022 0.179279 0.175606 0.181021 0.179120 -0.00000 -0.6578 2.3956 -4.0933 4.7882 -176.2905 -153.1674 -158.1093 -3.3709 -6.4399 5.0167 -13.7681 9.3550 4.4131 -3.3709 -6.4399 5.0167 -146.2151 88.5507 -3.7394 -4.2811 -46.5099 35.0475 -4.4645 46.8580 -83.6610 45.9500 -9567.7496 -3591.4768 -1496.8225 -138.7503 -192.9947 -105.1626 -4.6418 -109.3284 54.5294 -1864.0473 -1643.5377 -950.5923 -27.8948 114.7153 -65.5437 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA APULGAR 2023-01-20T00:00:00.000 0 Electronic spectrum flumorph_Z CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1269.3610178 RMSD=9.754e-09 PG=C01 [X(C21H22F1N1O4)] 0 -6.698467969 0.698778385 0.1641966528 0 3.4411768637 -1.5970282535 1.9092424807 0 0.7431024133 -2.8992808644 -1.9651548356 0 2.9315058578 1.6457739944 -1.635619727 0 2.738596467 3.3015324158 0.3644017452 0 1.3620446115 -2.449064232 0.1765980786 0 1.0803346996 -2.1100354442 1.5760857251 0 2.7443581202 -2.8894995943 -0.0418998628 0 2.1062720276 -1.1056829875 2.0894426462 0 3.7069577131 -1.8513073977 0.5249115327 0 0.4673445965 -2.4481014352 -0.8381980004 0 -1.25691448 -0.6432601529 -0.3372650615 0 -0.9102685289 -1.9168129365 -0.6151581892 0 -0.255934721 0.4419304045 -0.1707073492 0 -2.6938012957 -0.2848222478 -0.1860196179 0 0.8393048461 0.548590023 -1.0468563367 0 -0.3571259286 1.3462195624 0.8861823106 0 1.8279598937 1.5018813394 -0.8475541908 0 -3.588762855 -1.1428987547 0.4708254132 0 -3.1848990753 0.9225572225 -0.7066492008 0 1.7256768428 2.4010483674 0.2413484139 0 0.6276538056 2.3144504919 1.0931361891 0 -4.9384133216 -0.821266412 0.5916582691 0 -4.5317208155 1.2575179944 -0.6009724465 0 -5.3782455053 0.3735291142 0.0474975851 0 3.1000394952 0.7408636051 -2.7335124328 0 2.6923292191 4.2333546309 1.4516524347 0 1.1467371441 -3.0292348198 2.1702558837 0 0.0756277968 -1.7084417319 1.6761205275 0 2.9163155885 -3.0237135046 -1.1077904269 0 2.8969965362 -3.8510195909 0.461577829 0 1.9966283413 -0.1466215084 1.572238746 0 1.9712972196 -0.9489820255 3.1609950906 0 4.7328395371 -2.218385505 0.4639105853 0 3.6299907451 -0.9137579116 -0.0422547639 0 -1.6820694422 -2.6475398929 -0.8350211506 0 0.905814614 -0.1230114304 -1.8903957158 0 -1.1946063169 1.2910365143 1.5713183419 0 -3.2254719829 -2.0649177878 0.9092974026 0 -2.5103535207 1.6038017471 -1.2111363307 0 0.5336502912 2.9930349346 1.9298764214 0 -5.6341963147 -1.4734533681 1.1055703594 0 -4.9212109821 2.1812671399 -1.0113850622 0 4.0482190793 1.0140628841 -3.1947911539 0 2.292949818 0.8518495268 -3.4644557262 0 3.1462111299 -0.2969120751 -2.3892615473 0 1.8070444457 4.873566538 1.3857427681 0 3.5896444644 4.8427086328 1.352196468 0 2.7079086085 3.7153399411 2.4156361016 Gaussian 16 20-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 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-6.6985,.6988,.1642;3.4412,-1.597,1.9092;.7431,-2.8993,-1.9652;2.9315,1.6458,-1.6356;2.7386,3.3015,.3644;1.362,-2.4491,.1766;1.0803,-2.11,1.5761;2.7444,-2.8895,-.0419;2.1063,-1.1057,2.0894;3.707,-1.8513,.5249;.4673,-2.4481,-.8382;-1.2569,-.6433,-.3373;-.9103,-1.9168,-.6152;-.2559,.4419,-.1707;-2.6938,-.2848,-.186;.8393,.5486,-1.0469;-.3571,1.3462,.8862;1.828,1.5019,-.8476;-3.5888,-1.1429,.4708;-3.1849,.9226,-.7066;1.7257,2.401,.2413;.6277,2.3144,1.0931;-4.9384,-.8213,.5917;-4.5317,1.2575,-.601;-5.3782,.3735,.0475;3.1,.7409,-2.7335;2.6923,4.2334,1.4517;1.1467,-3.0292,2.1703;.0756,-1.7084,1.6761;2.9163,-3.0237,-1.1078;2.897,-3.851,.4616;1.9966,-.1466,1.5722;1.9713,-.949,3.161;4.7328,-2.2184,.4639;3.63,-.9138,-.0423;-1.6821,-2.6475,-.835;.9058,-.123,-1.8904;-1.1946,1.291,1.5713;-3.2255,-2.0649,.9093;-2.5104,1.6038,-1.2111;.5336,2.993,1.9299;-5.6342,-1.4735,1.1056;-4.9212,2.1813,-1.0114;4.0482,1.0141,-3.1948;2.2929,.8518,-3.4645;3.1462,-.2969,-2.3893;1.807,4.8736,1.3857;3.5896,4.8427,1.3522;2.7079,3.7153,2.4156; oldchk=/home/apulgar/almacen/pesticidas/H/flumorph_Z/gaussian/octanol/CONF1/opt #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point flumorph_Z CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 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 2541.9409065226 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 -0.0599150105 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.541741 0.000000 8.535639 4.897594 0.000000 9.842385 4.831312 5.055218 0.000000 9.791455 5.184211 6.918014 2.603620 0.000000 8.653377 2.837395 2.274399 4.745002 5.916040 0.000000 8.390032 2.438800 3.643764 5.277120 5.788184 1.467265 0.000000 10.103721 2.441924 2.775613 4.810787 6.204353 1.467145 2.448350 0.000000 9.191632 1.433828 4.638425 4.704000 4.774845 2.453064 1.524732 2.851627 0.000000 10.719419 1.432365 4.010376 4.183157 5.245498 2.444842 2.840960 1.525030 2.359218 0.000000 7.890280 4.137201 1.244844 4.844356 6.297866 1.352886 2.513725 2.452287 3.613758 3.565014 0.000000 5.626992 5.294198 3.426328 4.946541 5.658430 3.222411 3.357838 4.598153 4.172981 5.180999 2.545870 0.000000 6.399372 5.040827 2.349759 5.337846 6.442428 2.464463 2.966713 3.825054 4.131866 4.756346 1.493262 1.348823 0.000000 6.456343 4.706610 3.921965 3.708771 4.175031 3.331115 3.368892 4.485173 3.617099 4.631127 3.053025 1.485712 2.487842 0.000000 4.138536 6.614376 4.670441 6.121489 6.532675 4.611434 4.547584 6.031475 5.375151 6.627897 3.885609 1.488622 2.455309 2.543933 0.000000 7.635917 4.484633 3.569361 2.434699 3.630103 3.279638 3.742487 4.057046 3.765395 4.056278 3.026888 2.513595 3.053782 1.406614 3.730745 0.000000 6.415065 4.912888 5.231147 4.155035 3.698513 4.226492 3.806305 5.331215 3.678042 5.183770 4.248542 2.502893 3.634195 1.394631 3.044662 2.409211 0.000000 8.623722 4.450353 4.668637 1.363659 2.353049 4.108033 4.413493 4.557751 3.937359 4.081442 4.177766 3.791896 4.386271 2.433975 4.906757 1.387777 2.793684 0.000000 3.627129 7.189946 5.271047 7.397818 7.733031 5.128658 4.894632 6.589531 5.920703 7.330232 4.457477 2.517969 2.992095 3.745796 1.403103 4.977175 4.100208 6.170403 0.000000 3.626791 7.556195 5.623120 6.228679 6.472594 5.729106 5.709616 7.080237 6.318891 7.530522 4.971673 2.511046 3.639277 3.016135 1.403566 4.055836 3.273057 5.048190 2.411568 0.000000 8.594760 4.659338 5.824740 2.355307 1.360889 4.864156 4.748459 5.395168 3.982144 4.699831 5.124751 4.300983 5.130861 2.816863 5.189252 2.424197 2.422095 1.415864 6.391830 5.215208 0.000000 7.559457 4.886881 6.045616 3.633314 2.441611 4.906164 4.473727 5.731478 3.856974 5.211385 5.141756 3.787571 4.815295 2.425770 4.407326 2.782558 1.396457 2.422247 5.488051 4.439837 1.392371 0.000000 2.364541 8.517944 6.567729 8.542990 8.716972 6.520565 6.233406 7.981476 7.207763 8.706772 5.823513 3.801055 4.345409 4.909427 2.435331 6.159810 5.076705 7.297407 1.392697 2.793087 7.410542 6.408222 0.000000 2.364840 8.832707 6.853009 7.544600 7.613636 7.005700 6.897475 8.393548 7.542281 8.877400 6.227242 3.795636 4.815755 4.374089 2.434943 5.435928 4.432464 6.369149 2.792834 1.391867 6.416556 5.532292 2.430866 0.000000 1.364695 9.226668 7.227237 8.573416 8.634625 7.308571 7.086461 8.753973 7.897823 9.365828 6.551105 4.262308 5.064346 5.127413 2.773842 6.315551 5.182775 7.348720 2.383487 2.383472 7.390137 6.397762 1.384594 1.385119 0.000000 10.218084 5.209346 4.404109 1.432702 4.035435 4.654569 5.547925 4.533302 5.259107 4.207734 4.548934 5.161477 5.256733 4.233190 6.411735 2.827136 5.041888 2.398786 7.652217 6.606182 3.673538 4.819970 8.838197 7.940933 8.930301 0.000000 10.116217 5.896060 8.145462 4.035347 1.432671 6.931821 6.546190 7.277943 5.408841 6.237903 7.405122 6.525191 7.421252 5.069439 7.218469 4.822213 4.237273 3.673477 8.325758 7.082475 2.399291 2.841410 9.193314 8.078104 9.055610 5.466199 0.000000 8.914572 2.717314 4.157094 6.286954 6.773016 2.087493 1.096529 2.732316 2.151114 3.263342 3.138485 4.214033 3.636934 4.415494 5.275753 4.821323 4.801567 5.486552 5.373201 6.531180 5.791704 5.475820 6.663044 7.635499 7.659001 6.486600 7.459923 0.000000 7.346359 3.375452 3.888767 5.511300 5.823388 2.109966 1.086610 3.386534 2.158163 3.812119 2.649969 2.638940 2.503072 2.853911 3.628222 3.618287 3.184687 4.443622 3.898761 4.819832 4.655013 4.102227 5.206126 5.933779 6.060672 5.881414 6.496342 1.770858 0.000000 10.388405 3.378372 2.339533 4.699250 6.496743 2.096577 3.377695 1.087982 3.815404 2.159946 2.530112 4.865811 4.013809 4.790823 6.310673 4.132679 5.812716 4.661893 6.953096 7.277279 5.715404 6.211123 8.332807 8.605757 9.037460 4.104725 7.698439 3.725188 4.189225 0.000000 10.623655 2.733559 3.381434 5.883381 7.154966 2.098278 2.751984 1.096042 3.288170 2.158448 3.092055 5.308752 4.404064 5.363784 6.662895 5.085866 6.146617 5.613396 7.028448 7.819287 6.364656 6.600137 8.401784 9.078106 9.300425 5.597787 8.147346 2.580372 3.745114 1.774183 0.000000 8.848841 2.074602 4.654204 3.791706 3.728157 2.766180 2.166703 3.269239 1.095135 2.632124 3.666841 3.805049 4.045780 2.908315 5.011058 2.946587 2.870437 2.932816 5.779470 5.760616 2.887093 2.856660 7.036440 7.022378 7.548785 4.532619 4.436522 3.064213 2.477966 4.038074 3.970742 0.000000 9.319911 2.036515 5.620457 5.537353 5.145537 3.395300 2.157266 3.823842 1.091329 3.282628 4.527999 4.769973 4.847623 4.242103 5.779858 4.607618 3.982999 4.700611 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8.468232 4.144819 3.205813 4.621802 4.908908 5.057896 5.674534 6.559150 5.643799 0.000000 7.919710 4.799796 2.782038 2.701284 4.491180 3.145017 3.999402 3.801399 4.271517 4.082538 2.589482 2.712982 2.853439 2.150848 3.986015 1.080292 3.385712 2.139660 5.178490 4.385021 3.404025 3.862649 6.387735 5.756324 6.594801 2.504346 5.773980 4.999307 3.990343 3.615060 4.836800 3.630464 5.228196 4.957769 3.385564 3.766192 0.000000 5.711677 5.472257 5.815507 5.237852 4.579173 4.740260 4.091781 5.966137 4.111996 5.915625 4.748579 2.718102 3.892535 2.153309 2.796275 3.397478 1.083434 3.877023 3.587076 3.047323 3.395438 2.143984 4.408815 3.981997 4.546063 6.105591 4.876456 4.950289 3.259041 6.534093 6.664344 3.500120 4.191384 6.976891 5.544499 4.641172 4.288912 0.000000 4.500544 6.757442 4.970736 7.625891 8.041506 4.661515 4.357363 6.101113 5.544400 6.946363 4.103348 2.729514 2.775980 4.033466 2.156649 5.213384 4.456882 6.430067 1.083678 3.396754 6.701111 5.836030 2.140498 3.876310 3.364990 7.820139 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9.304854 0.000000 9.697223 6.015984 4.326767 2.093493 4.567242 5.001989 5.970784 5.090712 5.891737 5.022104 4.595622 4.961473 5.103391 4.184928 6.075183 2.837223 5.118140 2.736226 7.352551 6.133296 4.056452 5.067944 8.458368 7.412168 8.450435 1.094527 5.980151 6.937333 6.156065 4.578476 6.155939 5.143252 6.873358 5.550808 4.076335 5.912735 2.313474 6.141250 7.621695 5.358601 6.064539 9.440965 7.734922 1.783256 0.000000 10.219063 4.500494 3.567509 2.094780 4.549463 3.794555 4.824857 3.520384 4.668445 3.350073 3.769581 4.870130 4.714504 4.128252 6.241808 2.799775 5.069693 2.711145 7.365845 6.663426 4.027036 5.028861 8.632612 8.035227 8.891212 1.094358 5.956672 5.679145 5.286608 3.021666 4.563011 4.127664 5.710601 3.788145 2.474466 5.590475 2.301844 6.086910 7.389498 6.082550 6.025295 9.523322 8.551211 1.783578 1.789902 0.000000 9.553260 6.694254 8.530981 4.561983 2.093375 7.435118 7.023890 7.948705 6.027948 7.040925 7.768367 6.541558 7.582654 5.130090 7.024032 5.055638 4.168377 4.044294 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6.566481 5.321655 8.385995 6.043376 4.671161 8.419349 6.696442 2.342026 9.911133 8.503018 6.369476 6.553415 6.275135 1.792687 1.783065 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:6.7459,.7408,-.1904;-3.4019,-1.5219,-1.9314;-.6586,-2.9804,1.8546;-2.8687,1.5648,1.7469;-2.7032,3.3074,-.1805;-1.3015,-2.4396,-.2589;-1.0357,-2.0384,-1.645;-2.6797,-2.8954,-.0459;-2.0709,-1.0172,-2.1034;-3.6523,-1.8377,-.5569;-.3964,-2.4791,.7458;1.3153,-.6463,.307;.9767,-1.9324,.5323;.3083,.4406,.1983;2.7491,-.2752,.157;-.7783,.5039,1.0894;.3949,1.3908,-.8189;-1.7728,1.4605,.9421;3.6407,-1.0996,-.5459;3.2406,.9105,.725;-1.6854,2.407,-.1073;-.5959,2.3627,-.9732;4.9877,-.767,-.6662;4.5849,1.2558,.6205;5.4283,.4048,-.0747;-3.0222,.612,2.8057;-2.6719,4.2862,-1.2263;-1.1045,-2.931,-2.2782;-.0337,-1.6283,-1.7375;-2.8401,-3.077,1.0148;-2.8337,-3.8347,-.5895;-1.9598,-.0812,-1.5458;-1.9477,-.8131,-3.1684;-4.676,-2.2117,-.5016;-3.5733,-.9256,.05;1.7537,-2.6686,.712;-.8333,-.2043,1.9033;1.2254,1.3694,-1.5143;3.2766,-2.0032,-1.0206;2.5686,1.5659,1.2657;-.5133,3.0777,-1.7803;5.6807,-1.3929,-1.2153;4.9749,2.1624,1.067;-3.9667,.8604,3.2881;-2.2081,.6945,3.5326;-3.0677,-.4099,2.4168;-1.7886,4.9268,-1.1414;-3.5706,4.8865,-1.0911;-2.6954,3.8108,-2.2118; 0.2605860 0.1280803 0.1042150 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= 1.05D-06 NBF= 1251 NBsUse= 1243 1.00D-06 EigRej= 7.93D-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 1394 1395 1395 1398 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1269.36694834980 -1269.44669518246 -0.079746832663 -1269.44676308150 -0.000067899033 -1269.44706684035 -0.000303758852 -1269.44710359368 -0.000036753337 -1269.44711003394 -0.000006440252 -1269.44711052357 -0.000000489638 -1269.44711058272 -0.000000059144 -1269.44711058550 -0.000000002784 -1269.44711058645 -0.000000000944 -1269.44711058632 0.000000000123 -1269.44711059 11 1.263753578635e+03 -8.048185350256e+03 2.973099505060e+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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0.34963 0.35214 0.35446 0.35498 0.35906 0.35987 0.36405 0.36942 0.37181 0.37433 0.37774 0.38244 0.38553 0.38674 0.39092 0.39752 0.40159 0.40266 0.40503 0.40913 0.40986 0.41845 0.42058 0.42210 0.42397 0.42969 0.43481 0.43593 0.44317 0.44617 0.44756 0.45398 0.45503 0.46025 0.46374 0.46740 0.47042 0.47114 0.47438 0.47609 0.48129 0.48501 0.48855 0.49182 0.49932 0.50252 0.50738 0.50809 0.51110 0.51256 0.51843 0.52232 0.52579 0.52824 0.52970 0.53092 0.53392 0.53661 0.54318 0.54671 0.54941 0.55260 0.55421 0.55620 0.55924 0.56434 0.56842 0.56994 0.57376 0.57832 0.58004 0.58594 0.58730 0.58812 0.59138 0.59457 0.59563 0.59859 0.60323 0.60527 0.61165 0.61402 0.61456 0.61640 0.61910 0.62249 0.62440 0.62700 0.63175 0.63891 0.64125 0.64329 0.64510 0.64791 0.65154 0.65524 0.66082 0.66412 0.66845 0.66894 0.67474 0.67529 0.68113 0.68398 0.68582 0.69669 0.69856 0.70050 0.70365 0.70546 0.70734 0.70941 0.71653 0.71934 0.72395 0.72601 0.73406 0.73452 0.73875 0.74096 0.74433 0.74513 0.75086 0.75562 0.75803 0.76443 0.76997 0.77400 0.77841 0.78413 0.78827 0.79140 0.79735 0.79943 0.80625 0.81544 0.81829 0.82219 0.82256 0.82716 0.83107 0.83796 0.84291 0.84490 0.85040 0.85271 0.85483 0.86056 0.86799 0.87303 0.87657 0.88184 0.88447 0.88953 0.89280 0.89672 0.90071 0.90366 0.91477 0.91812 0.92038 0.92248 0.92476 0.93480 0.93565 0.94126 0.94839 0.95398 0.96037 0.96376 0.96979 0.97383 0.97904 0.98670 0.99074 1.00339 1.00429 1.00545 1.01417 1.01540 1.01916 1.02025 1.02557 1.03389 1.03886 1.04162 1.04478 1.04905 1.05620 1.06078 1.06433 1.07481 1.07913 1.08101 1.08382 1.09216 1.09649 1.10547 1.10776 1.11044 1.11363 1.11856 1.12003 1.12761 1.12896 1.13675 1.14148 1.14616 1.14830 1.15111 1.16014 1.16536 1.16806 1.17401 1.17579 1.17717 1.17802 1.18247 1.18836 1.19144 1.19438 1.19753 1.20224 1.20376 1.20428 1.21115 1.21249 1.21842 1.22143 1.22640 1.23043 1.23247 1.24420 1.24503 1.24547 1.25091 1.25566 1.25726 1.26110 1.26545 1.26748 1.27541 1.27665 1.28070 1.28554 1.28774 1.29152 1.29356 1.29608 1.29881 1.30358 1.30893 1.31178 1.31429 1.31874 1.32121 1.32368 1.32826 1.33375 1.33571 1.33858 1.34257 1.34485 1.34701 1.34853 1.35448 1.35742 1.36066 1.36544 1.37297 1.37373 1.37519 1.37670 1.38518 1.38811 1.39143 1.39448 1.39968 1.40078 1.40706 1.40899 1.41522 1.41737 1.42001 1.42903 1.43687 1.44007 1.44188 1.44462 1.45734 1.46251 1.46554 1.47122 1.47332 1.47830 1.47913 1.48408 1.48668 1.49291 1.49824 1.50183 1.50944 1.51584 1.51755 1.52371 1.52487 1.52992 1.53382 1.53923 1.54633 1.54712 1.54739 1.55350 1.55866 1.56357 1.56967 1.57959 1.58289 1.58612 1.58899 1.59515 1.59713 1.60362 1.61137 1.61467 1.61679 1.61953 1.62715 1.63175 1.63761 1.64489 1.64586 1.65250 1.66777 1.67350 1.67942 1.68649 1.69045 1.69710 1.70204 1.71116 1.71309 1.71689 1.72884 1.73325 1.74132 1.74520 1.74936 1.75597 1.76143 1.76852 1.77957 1.79065 1.79985 1.80487 1.81306 1.81476 1.82522 1.83238 1.83940 1.85520 1.85951 1.86768 1.87130 1.87904 1.88619 1.88831 1.90070 1.90668 1.90978 1.92033 1.92791 1.93352 1.94354 1.94464 1.94986 1.95503 1.96380 1.97977 1.99165 1.99701 2.00043 2.00371 2.01290 2.01443 2.02186 2.03358 2.03542 2.04373 2.05443 2.06048 2.06301 2.06586 2.07236 2.08291 2.08457 2.09088 2.10149 2.10791 2.11270 2.11648 2.12499 2.12904 2.13458 2.14055 2.15619 2.15782 2.15925 2.16647 2.17257 2.18028 2.19276 2.19769 2.20228 2.20514 2.21070 2.22595 2.23063 2.23374 2.24760 2.25105 2.25463 2.26465 2.27065 2.27867 2.29518 2.30077 2.30830 2.31671 2.32688 2.33783 2.35283 2.36153 2.37612 2.38021 2.40091 2.40374 2.42541 2.43136 2.43635 2.44319 2.45630 2.47161 2.47272 2.48916 2.49430 2.51252 2.52866 2.53545 2.54885 2.55082 2.57701 2.58632 2.59087 2.59944 2.61187 2.63373 2.64382 2.66229 2.67155 2.68500 2.70171 2.71023 2.72503 2.73385 2.74348 2.75760 2.75863 2.77245 2.78927 2.79334 2.80073 2.80256 2.80975 2.81747 2.82103 2.83015 2.83916 2.84845 2.85152 2.85849 2.85945 2.86525 2.87340 2.87908 2.88508 2.88838 2.89576 2.89758 2.90155 2.91015 2.91354 2.91943 2.92503 2.93878 2.94147 2.94398 2.95080 2.95751 2.96020 2.96604 2.96689 2.97683 2.97862 2.98186 2.98606 2.99824 3.00475 3.01345 3.01485 3.02103 3.02865 3.03246 3.03863 3.04262 3.04849 3.05772 3.06055 3.07455 3.08142 3.08774 3.09231 3.10046 3.10325 3.11493 3.12041 3.12337 3.13153 3.13471 3.14179 3.14534 3.15675 3.16311 3.16827 3.17832 3.18375 3.19343 3.19889 3.20725 3.21327 3.21894 3.22303 3.23025 3.23852 3.24193 3.24852 3.25286 3.25421 3.25828 3.26450 3.27049 3.27505 3.28181 3.29274 3.29800 3.30635 3.31008 3.31564 3.32034 3.32650 3.33419 3.33831 3.34833 3.35012 3.35564 3.36214 3.36915 3.36995 3.38823 3.39097 3.39753 3.40297 3.40903 3.41387 3.42083 3.42731 3.42988 3.43944 3.44206 3.45432 3.46109 3.47351 3.47818 3.48061 3.48504 3.49019 3.49500 3.50309 3.51390 3.51515 3.52994 3.53179 3.53483 3.53795 3.55728 3.55912 3.56714 3.57339 3.57926 3.58555 3.59899 3.60284 3.60874 3.61229 3.62218 3.62489 3.62811 3.63837 3.64530 3.65729 3.66444 3.67058 3.68121 3.69252 3.70120 3.71114 3.71643 3.72025 3.72496 3.73036 3.74318 3.75998 3.76485 3.77054 3.77633 3.78617 3.79077 3.79303 3.80442 3.81847 3.82308 3.83593 3.83858 3.85322 3.85813 3.86326 3.86577 3.88026 3.88452 3.89796 3.90764 3.91911 3.92611 3.93666 3.95004 3.95643 3.96050 3.96462 3.99012 4.00194 4.01305 4.02209 4.02808 4.04269 4.06571 4.08644 4.09162 4.10689 4.12056 4.12956 4.13995 4.14841 4.15410 4.15870 4.16938 4.19022 4.19692 4.20084 4.20903 4.21445 4.22425 4.24329 4.24822 4.25737 4.26074 4.26897 4.28334 4.29016 4.29168 4.30448 4.30999 4.31161 4.31657 4.32500 4.33463 4.34253 4.34933 4.35166 4.36376 4.37194 4.37439 4.37932 4.38150 4.38954 4.39519 4.40262 4.40663 4.41451 4.41859 4.42549 4.42949 4.43830 4.44625 4.45334 4.46196 4.47597 4.48333 4.48944 4.49258 4.49712 4.49914 4.50809 4.50895 4.51794 4.53775 4.54081 4.54825 4.55391 4.56225 4.57080 4.58274 4.58990 4.59864 4.61266 4.62132 4.63547 4.64230 4.65595 4.66241 4.67088 4.67659 4.68088 4.69420 4.69718 4.70051 4.70918 4.71373 4.72242 4.72681 4.73432 4.74500 4.75266 4.75551 4.77258 4.77707 4.80500 4.82171 4.82749 4.83435 4.84721 4.86930 4.87938 4.89167 4.89812 4.92674 4.94420 4.96137 4.96614 4.97593 5.01978 5.04608 5.08610 5.09672 5.11356 5.14614 5.16530 5.18027 5.18760 5.21216 5.21366 5.22767 5.26941 5.29618 5.30672 5.31717 5.33073 5.34261 5.38085 5.40242 5.40913 5.43802 5.46674 5.47048 5.48588 5.49625 5.50643 5.51856 5.53696 5.54965 5.56188 5.59032 5.59931 5.62679 5.63438 5.64041 5.66011 5.66478 5.67877 5.70505 5.71282 5.71691 5.73822 5.74827 5.76849 5.77655 5.79576 5.83097 5.85303 5.86741 5.86976 5.87357 5.88597 5.88877 5.90404 5.92694 5.93020 5.93303 5.96209 5.96780 5.97790 5.98437 6.00546 6.00803 6.04595 6.07368 6.13890 6.16188 6.17835 6.25431 6.28239 6.31345 6.42895 6.44143 6.49317 6.50006 6.51863 6.56458 6.56993 6.62730 6.65706 6.70500 6.72887 6.74219 6.74682 6.77328 6.84575 6.85639 6.91381 6.93798 6.96345 7.09715 7.14492 7.14947 7.16089 7.20046 7.21113 7.24152 7.24596 7.24849 7.25713 7.27006 7.27636 7.28021 7.28651 7.28999 7.31872 7.33481 7.33759 7.34361 7.35806 7.35948 7.36439 7.37618 7.38317 7.40095 7.40838 7.41373 7.42242 7.43432 7.44498 7.45443 7.46072 7.47392 7.48512 7.50029 7.50626 7.51873 7.53468 7.54169 7.55242 7.55502 7.56588 7.58407 7.59984 7.60730 7.61486 7.62395 7.63501 7.65104 7.67784 7.68256 7.69794 7.70744 7.72082 7.75440 7.77334 7.79453 7.80304 7.85857 7.86998 7.88109 7.89561 7.91547 7.92974 7.93799 7.95148 7.95703 7.97671 7.97737 7.98499 8.00007 8.01499 8.02645 8.05139 8.06112 8.09671 8.09949 8.10876 8.12281 8.13377 8.16475 8.19155 8.21685 8.24884 8.27082 8.28239 8.29522 8.30234 8.32591 8.33367 8.34705 8.36892 8.38617 8.41139 8.44560 8.46164 8.48312 8.51270 8.53545 8.56694 8.57307 8.72631 8.75359 8.87483 8.97775 9.37385 9.39285 10.58042 10.69816 10.93067 11.25986 11.48159 14.42878 14.43230 14.46439 14.47071 14.48536 14.49398 14.50093 14.52871 14.57637 14.57744 14.58018 14.67844 14.82752 14.91823 14.93422 15.04268 15.08499 15.11385 15.12443 15.17281 19.32855 19.34331 19.38182 19.47831 19.73129 24.07946 24.22096 24.30600 24.31250 24.34298 24.36015 24.48201 24.51840 24.55647 24.93984 24.96751 24.99897 25.01861 25.15665 25.34947 25.37672 25.41968 25.43122 25.67279 25.78321 25.80920 36.17167 50.24583 50.26012 50.30137 50.44927 67.01682 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 -0.573057 -0.777239 -0.901088 -0.707724 -0.705992 -0.399504 0.027264 -0.027147 -0.249091 0.007264 0.741408 1.116782 -0.551779 1.121583 0.856972 -0.739185 -0.490803 0.093296 -0.080629 -0.342181 0.225683 -0.560511 -0.374349 -0.284224 0.032196 -0.217605 -0.183276 0.147354 0.237372 0.179735 0.161407 0.305616 0.154521 0.153677 0.225720 0.166453 0.178288 0.161013 0.168833 0.170695 0.157739 0.164691 0.165087 0.155896 0.178992 0.205691 0.171617 0.153371 0.179172 -0.00000 -0.7582 2.4960 -4.0447 4.8129 -173.9816 -152.9486 -157.8596 -3.5974 -6.1262 5.4963 -12.3850 8.6480 3.7370 -3.5974 -6.1262 5.4963 -139.2688 87.5116 -4.1193 -5.3284 -42.8143 33.5038 -4.7564 46.0098 -81.3192 43.2686 -9447.3861 -3592.5599 -1497.6307 -132.3393 -185.7939 -105.3671 2.6426 -104.3871 55.8983 -1859.1768 -1637.2377 -949.2987 -24.0955 110.1121 -63.5664 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA APULGAR 2023-01-20T00:00:00.000 0 Single Point flumorph_Z CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1269.4471106 RMSD=8.622e-09 Dipole=0.2777045,0.9124961,1.6357717 Quadrupole=-9.1382685,6.8033916,2.3348768,2.8473801,-4.5368519,-3.8994502 PG=C01 [X(C21H22F1N1O4)] 0 -6.698467969 0.698778385 0.1641966528 0 3.4411768637 -1.5970282535 1.9092424807 0 0.7431024133 -2.8992808644 -1.9651548356 0 2.9315058578 1.6457739944 -1.635619727 0 2.738596467 3.3015324158 0.3644017452 0 1.3620446115 -2.449064232 0.1765980786 0 1.0803346996 -2.1100354442 1.5760857251 0 2.7443581202 -2.8894995943 -0.0418998628 0 2.1062720276 -1.1056829875 2.0894426462 0 3.7069577131 -1.8513073977 0.5249115327 0 0.4673445965 -2.4481014352 -0.8381980004 0 -1.25691448 -0.6432601529 -0.3372650615 0 -0.9102685289 -1.9168129365 -0.6151581892 0 -0.255934721 0.4419304045 -0.1707073492 0 -2.6938012957 -0.2848222478 -0.1860196179 0 0.8393048461 0.548590023 -1.0468563367 0 -0.3571259286 1.3462195624 0.8861823106 0 1.8279598937 1.5018813394 -0.8475541908 0 -3.588762855 -1.1428987547 0.4708254132 0 -3.1848990753 0.9225572225 -0.7066492008 0 1.7256768428 2.4010483674 0.2413484139 0 0.6276538056 2.3144504919 1.0931361891 0 -4.9384133216 -0.821266412 0.5916582691 0 -4.5317208155 1.2575179944 -0.6009724465 0 -5.3782455053 0.3735291142 0.0474975851 0 3.1000394952 0.7408636051 -2.7335124328 0 2.6923292191 4.2333546309 1.4516524347 0 1.1467371441 -3.0292348198 2.1702558837 0 0.0756277968 -1.7084417319 1.6761205275 0 2.9163155885 -3.0237135046 -1.1077904269 0 2.8969965362 -3.8510195909 0.461577829 0 1.9966283413 -0.1466215084 1.572238746 0 1.9712972196 -0.9489820255 3.1609950906 0 4.7328395371 -2.218385505 0.4639105853 0 3.6299907451 -0.9137579116 -0.0422547639 0 -1.6820694422 -2.6475398929 -0.8350211506 0 0.905814614 -0.1230114304 -1.8903957158 0 -1.1946063169 1.2910365143 1.5713183419 0 -3.2254719829 -2.0649177878 0.9092974026 0 -2.5103535207 1.6038017471 -1.2111363307 0 0.5336502912 2.9930349346 1.9298764214 0 -5.6341963147 -1.4734533681 1.1055703594 0 -4.9212109821 2.1812671399 -1.0113850622 0 4.0482190793 1.0140628841 -3.1947911539 0 2.292949818 0.8518495268 -3.4644557262 0 3.1462111299 -0.2969120751 -2.3892615473 0 1.8070444457 4.873566538 1.3857427681 0 3.5896444644 4.8427086328 1.352196468 0 2.7079086085 3.7153399411 2.4156361016