Gaussian 16 GINC-FUENTIDUENYA APULGAR Optimization flumorph_E CONF12 water 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=Water) 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:2.5501,4.8772,.6716;4.7248,-2.4993,1.4266;2.414,-.2323,-1.9141;-4.5692,-1.6561,-1.3614;-5.6507,-.2479,.5042;2.7923,-2.0154,-.5718;2.4554,-2.7885,.6132;4.2051,-2.0944,-.9048;3.3586,-2.3862,1.7671;5.0428,-1.7049,.3003;2.0101,-1.0414,-1.08;-.0891,.0467,-.2702;.5854,-1.047,-.6556;-1.5462,-.0005,-.0484;.5973,1.3306,-.0088;-2.3562,-.8242,-.843;-2.1421,.7535,.9511;-3.7193,-.8965,-.6369;1.7143,1.3813,.822;.138,2.5143,-.5854;-4.3136,-.1274,.3858;-3.5144,.6858,1.1705;2.3794,2.5736,1.0573;.7955,3.7149,-.3692;1.9085,3.7201,.4503;-4.0349,-2.4254,-2.4224;-6.3015,.5258,1.4955;2.5757,-3.8521,.392;1.4193,-2.626,.9016;4.4325,-1.4413,-1.7436;4.4376,-3.1191,-1.2079;3.1221,-1.3581,2.074;3.1782,-3.0404,2.6211;6.1005,-1.8567,.0826;4.8903,-.6398,.5241;.0625,-1.9944,-.7296;-1.8998,-1.3895,-1.6446;-1.5454,1.3937,1.587;2.0683,.4804,1.3069;-.7339,2.5016,-1.2268;-3.9436,1.2814,1.9646;3.2435,2.609,1.7076;.4454,4.6288,-.8311;-4.873,-2.952,-2.873;-3.3077,-3.1612,-2.0695;-3.564,-1.7987,-3.184;-6.1609,1.5973,1.3326;-5.9595,.2711,2.5015;-7.3615,.2965,1.418; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4713991/Gau-10605.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4713991/" chk=/home/apulgar/almacen/pesticidas/H/flumorph_E/gaussian/water/CONF12/opt-b3l #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization flumorph_E CONF12 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 1.3415 1.4126 1.4145 1.2302 1.3507 1.4153 1.3477 1.416 1.4544 1.4537 1.3486 1.5196 1.0931 1.0877 1.5184 1.0871 1.0935 1.0987 1.0907 1.0905 1.099 1.4866 1.3415 1.4747 1.4791 1.0847 1.4022 1.3866 1.3931 1.3944 1.3805 1.0818 1.3914 1.0818 1.4108 1.3855 1.0826 1.3858 1.0826 1.3841 1.0814 1.3801 1.082 1.3821 1.0822 1.0875 1.0931 1.093 1.0928 1.0927 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 9 18 21 7 7 8 6 6 6 9 9 28 6 6 6 10 10 30 2 2 2 7 7 32 2 2 2 8 8 34 3 3 6 13 13 14 11 11 12 12 12 16 12 12 19 14 14 18 14 14 22 4 4 16 15 15 23 15 15 24 5 5 18 17 17 21 19 19 25 20 20 25 1 1 23 4 4 4 44 44 45 5 5 5 47 47 48 2 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 10 26 27 8 11 11 9 28 29 28 29 29 10 30 31 30 31 31 7 32 33 32 33 33 8 34 35 34 35 35 6 13 13 14 15 15 12 36 36 16 17 17 19 20 20 18 37 37 22 38 38 16 21 21 23 39 39 24 40 40 18 22 22 21 41 41 25 42 42 25 43 43 23 24 24 44 45 46 45 46 46 47 48 49 48 49 49 111.3693 118.0546 117.9487 112.5125 123.8212 121.1026 109.8961 109.0776 110.9313 110.2336 108.9848 107.6909 109.8994 110.3291 108.7244 110.0496 110.0662 107.7343 111.7558 110.5146 107.4954 109.3811 109.724 107.8757 111.3396 107.3833 110.5484 109.9312 109.4955 108.0668 122.6931 120.706 116.4564 120.9238 121.6801 117.3671 124.1106 116.4772 119.2966 120.2883 121.0419 118.6674 120.5981 120.7274 118.6742 121.0999 118.8903 119.9917 120.7342 120.5615 118.6962 124.7963 115.4916 119.7089 121.1652 119.9405 118.8895 120.9763 120.0217 118.9931 115.6477 125.1351 119.2145 120.5721 118.7111 120.7168 118.452 120.8988 120.6474 118.5431 120.767 120.6899 118.7316 119.0976 122.1696 106.4297 112.023 111.9216 108.7002 108.7252 108.9229 111.8563 111.9178 106.4375 108.9949 108.7581 108.7635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 58.0692 -63.9915 178.5195 -58.4168 -178.8016 63.5271 -0.8098 178.5268 -179.771 61.5532 -61.1213 -178.5925 0.8083 60.5679 -62.0753 179.2259 53.2591 -67.6945 173.8458 -108.6876 130.3588 11.899 -53.8166 -175.3457 66.7129 108.6848 -12.8444 -130.7858 165.6595 -18.6876 5.1925 -179.1546 -54.7513 67.9581 -173.8908 65.5043 -171.7863 -53.6353 -176.5065 -53.7971 64.354 55.6488 174.5208 -66.9033 177.3449 -63.7831 54.7928 -64.0664 54.8056 173.3815 -49.4581 126.5945 134.7967 -49.1508 171.1725 -4.7757 -10.8381 173.2137 -34.4942 144.9242 147.4323 -33.1493 -50.1394 130.0305 127.9186 -51.9116 179.0205 -2.5305 -0.4115 178.0374 -178.8343 0.1132 0.5933 179.5409 178.9173 -1.8929 -1.2491 177.9407 -178.4733 0.4282 1.6933 -179.4052 179.5445 0.2339 1.1124 -178.1981 -0.6069 179.4709 -179.5738 0.5041 -0.166 -179.6045 179.2068 -0.2318 0.1485 179.673 -179.0496 0.4748 -1.0223 179.0145 -179.9348 0.102 -178.9652 0.9553 0.4159 -179.6636 -179.8411 0.5565 0.6332 -178.9692 -179.7256 -0.1247 0.2376 179.8386 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2446.5623220310 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= 1.02D-06 NBF= 726 NBsUse= 722 1.00D-06 EigRej= 4.89D-07 NBFU= 722 Berny optimization. local minimum Step number 15 out of a maximum of 262 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00382 0.00860 0.01094 0.01291 0.01330 0.01465 0.01483 0.01845 0.01896 0.01923 0.01936 0.02069 0.02110 0.02186 0.02192 0.02206 0.02210 0.02214 0.02228 0.02239 0.02251 0.02265 0.02271 0.02284 0.02299 0.02311 0.02318 0.02332 0.02344 0.02372 0.02415 0.03508 0.03662 0.04403 0.05042 0.05183 0.05696 0.05926 0.05976 0.06362 0.06489 0.08943 0.09036 0.09090 0.09114 0.10165 0.10207 0.10737 0.10743 0.10996 0.11601 0.11759 0.13393 0.15096 0.15666 0.15976 0.15999 0.15999 0.16000 0.16001 0.16002 0.16005 0.16021 0.16032 0.16063 0.16120 0.16272 0.16464 0.16652 0.21206 0.22004 0.22300 0.22648 0.22991 0.23084 0.23340 0.23655 0.24460 0.24705 0.24855 0.24963 0.24999 0.25027 0.25129 0.25558 0.27005 0.28978 0.29431 0.30628 0.31477 0.32190 0.33814 0.33976 0.34221 0.34424 0.34466 0.34469 0.34482 0.34500 0.34708 0.34749 0.34825 0.35113 0.35137 0.35153 0.35283 0.35535 0.35564 0.35699 0.35723 0.35751 0.35777 0.35856 0.35978 0.36450 0.36506 0.37349 0.39808 0.40847 0.42040 0.42334 0.43063 0.43190 0.43295 0.43511 0.43589 0.46432 0.46903 0.47247 0.47621 0.47892 0.48691 0.49274 0.50893 0.52247 0.55159 0.55819 0.57667 0.60620 0.88392 -3.60334326e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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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0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 2.58155 2.71066 2.71459 2.35703 2.58866 2.71178 2.58178 2.71356 2.77896 2.77520 2.56979 2.88427 2.06632 2.05516 2.88046 2.05439 2.06655 2.07423 2.06136 2.06103 2.07462 2.81178 2.55054 2.80323 2.81485 2.04864 2.66392 2.63865 2.64682 2.64851 2.62078 2.04206 2.63899 2.04581 2.67578 2.63175 2.04706 2.63100 2.04723 2.62839 2.04325 2.61615 2.04647 2.61785 2.04643 2.05725 2.06699 2.06682 2.06654 2.06649 2.05703 1.94213 2.06059 2.06098 1.95318 2.15867 2.10159 1.91559 1.89035 1.93642 1.91682 1.90939 1.89507 1.91470 1.91744 1.88686 1.92969 1.91357 1.90101 1.94369 1.91097 1.86320 1.91739 1.92285 1.90473 1.93463 1.86222 1.91116 1.92902 1.91956 1.90627 2.12656 2.11531 2.03862 2.10934 2.12602 2.04709 2.17992 2.01854 2.08417 2.10711 2.10896 2.06698 2.10707 2.10199 2.07410 2.11301 2.08238 2.08751 2.11089 2.09801 2.07414 2.17401 2.01716 2.09195 2.11258 2.08882 2.08177 2.11104 2.08960 2.08247 2.02191 2.18004 2.08119 2.10219 2.08253 2.09847 2.06111 2.12349 2.09858 2.06216 2.12357 2.09745 2.06955 2.06851 2.14510 1.84240 1.93747 1.93794 1.91366 1.91327 1.91769 1.93647 1.93667 1.84226 1.91896 1.91418 1.91386 1.01462 -1.10935 3.11415 -1.02428 -3.12550 1.09663 0.01582 -3.13812 3.13257 1.06024 -1.07848 -3.12901 0.00223 1.06797 -1.07078 3.14033 0.95551 -1.13705 3.06778 -1.79305 2.39757 0.31922 -0.96930 -3.09404 1.11673 1.79378 -0.33096 -2.40338 2.83710 -0.38248 0.12018 -3.09940 -0.96739 1.15286 -3.03139 1.10897 -3.05397 -0.95504 -3.09587 -0.97562 1.12331 0.99081 3.05184 -1.12516 3.10820 -1.11396 0.99223 -1.07877 0.98226 3.08845 -0.80489 2.30048 2.41415 -0.76366 3.01197 -0.09215 -0.17177 3.00730 -0.57372 2.54980 2.60817 -0.55149 -0.88315 2.26647 2.21773 -0.91584 3.10983 -0.05762 -0.01412 3.10162 -3.10351 0.01977 0.02042 -3.13949 3.13269 -0.01494 -0.01680 3.11875 -3.12235 0.00599 0.02712 -3.12773 3.12898 0.00023 0.01331 -3.11543 -0.01287 3.12799 -3.13638 0.00447 0.00966 -3.12221 3.13952 0.00766 -0.00121 3.13565 -3.13679 0.00007 -0.01893 3.12543 3.13586 -0.00296 -3.13236 0.00998 -0.00145 3.14089 -3.13962 0.00981 0.00664 -3.12712 -3.13361 0.00015 0.00525 3.13901 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000770 0.000194 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.733528e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 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 1.3661 1.4344 1.4365 1.2473 1.3699 1.435 1.3662 1.436 1.4706 1.4686 1.3599 1.5263 1.0934 1.0875 1.5243 1.0871 1.0936 1.0976 1.0908 1.0906 1.0978 1.4879 1.3497 1.4834 1.4895 1.0841 1.4097 1.3963 1.4006 1.4015 1.3869 1.0806 1.3965 1.0826 1.416 1.3927 1.0833 1.3923 1.0833 1.3909 1.0812 1.3844 1.0829 1.3853 1.0829 1.0887 1.0938 1.0937 1.0936 1.0935 1.0885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 9 18 21 7 7 8 6 6 6 9 9 28 6 6 6 10 10 30 2 2 2 7 7 32 2 2 2 8 8 34 3 3 6 13 13 14 11 11 12 12 12 16 12 12 19 14 14 18 14 14 22 4 4 16 15 15 23 15 15 24 5 5 18 17 17 21 19 19 25 20 20 25 1 1 23 4 4 4 44 44 45 5 5 5 47 47 48 2 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 10 26 27 8 11 11 9 28 29 28 29 29 10 30 31 30 31 31 7 32 33 32 33 33 8 34 35 34 35 35 6 13 13 14 15 15 12 36 36 16 17 17 19 20 20 18 37 37 22 38 38 16 21 21 23 39 39 24 40 40 18 22 22 21 41 41 25 42 42 25 43 43 23 24 24 44 45 46 45 46 46 47 48 49 48 49 49 111.2758 118.0635 118.0854 111.9103 123.6815 120.4136 109.7552 108.3098 110.9472 109.8256 109.3987 108.5808 109.7048 109.8608 108.1095 110.5624 109.6392 108.9204 111.3658 109.4902 106.7535 109.858 110.1705 109.1333 110.8462 106.697 109.5015 110.5245 109.9825 109.2215 121.8435 121.2001 116.8019 120.8555 121.8123 117.2904 124.9028 115.6512 119.4141 120.7289 120.8339 118.4293 120.7269 120.4351 118.8365 121.0663 119.3112 119.6061 120.9454 120.207 118.8395 124.5623 115.5742 119.8598 121.0421 119.6808 119.2763 120.9539 119.7249 119.317 115.8464 124.9074 119.2436 120.4462 119.32 120.2337 118.0932 121.6671 120.2392 118.1532 121.6722 120.1744 118.5767 118.5171 122.9047 105.5618 111.0087 111.0359 109.6447 109.6223 109.8755 110.9519 110.9629 105.5539 109.9481 109.6745 109.6561 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 58.1333 -63.5611 178.4275 -58.6865 -179.0776 62.8323 0.9142 -179.7939 179.4772 60.7409 -61.7989 -179.282 0.1237 61.1933 -61.3485 179.9305 54.7447 -65.1514 175.7667 -102.7398 137.3642 18.2822 -55.5345 -177.2726 63.9858 102.7809 -18.9572 -137.6987 162.5527 -21.9168 6.8809 -177.5886 -55.426 66.0546 -173.685 63.5413 -174.9781 -54.7176 -177.3769 -55.8963 64.3641 56.7679 174.856 -64.4678 178.085 -63.8269 56.8492 -61.8108 56.2773 176.9534 -46.1187 131.8062 138.3201 -43.755 172.5711 -5.2814 -9.8458 172.3016 -32.8795 146.0861 149.4316 -31.6029 -50.5913 129.8695 127.074 -52.4652 178.1786 -3.3032 -0.8113 177.7069 -177.8165 1.1334 1.1723 -179.8777 179.4896 -0.8571 -0.964 178.6894 -178.8975 0.3428 1.5547 -179.205 179.277 0.0135 0.7632 -178.5003 -0.7376 179.2199 -179.7016 0.2559 0.5541 -178.8873 179.8817 0.4403 -0.0685 179.6597 -179.7233 0.005 -1.0848 179.074 179.6718 -0.1694 -179.4714 0.5714 -0.0844 179.9585 -179.8875 0.5623 0.3802 -179.17 -179.5425 0.0079 0.3011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0527107224 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:2.5501,4.8772,.6716;4.7248,-2.4993,1.4266;2.414,-.2323,-1.9141;-4.5692,-1.6561,-1.3614;-5.6507,-.2479,.5042;2.7923,-2.0154,-.5718;2.4554,-2.7885,.6132;4.2051,-2.0944,-.9048;3.3586,-2.3862,1.7671;5.0428,-1.7049,.3003;2.0101,-1.0414,-1.08;-.089,.0467,-.2702;.5854,-1.047,-.6556;-1.5462,-.0005,-.0484;.5973,1.3306,-.0088;-2.3562,-.8242,-.843;-2.1421,.7535,.9511;-3.7193,-.8965,-.6369;1.7143,1.3813,.822;.138,2.5143,-.5854;-4.3136,-.1274,.3858;-3.5144,.6858,1.1705;2.3794,2.5736,1.0573;.7955,3.7149,-.3692;1.9085,3.7201,.4503;-4.0349,-2.4254,-2.4224;-6.3015,.5258,1.4955;2.5757,-3.8521,.392;1.4193,-2.626,.9016;4.4325,-1.4413,-1.7436;4.4376,-3.1191,-1.2079;3.1221,-1.3581,2.074;3.1783,-3.0404,2.6211;6.1005,-1.8567,.0826;4.8903,-.6398,.5241;.0625,-1.9944,-.7296;-1.8998,-1.3895,-1.6446;-1.5454,1.3937,1.587;2.0683,.4804,1.3069;-.7339,2.5016,-1.2268;-3.9436,1.2814,1.9646;3.2435,2.6089,1.7076;.4453,4.6288,-.8311;-4.873,-2.952,-2.873;-3.3077,-3.1612,-2.0695;-3.564,-1.7987,-3.184;-6.1609,1.5973,1.3326;-5.9595,.2711,2.5015;-7.3615,.2965,1.418; 0.000000 7.727357 0.000000 5.728102 4.651919 0.000000 9.874305 9.739785 7.148235 0.000000 9.672030 10.656955 8.419436 2.575477 0.000000 7.008034 2.821803 2.263772 7.412419 8.692813 0.000000 7.666471 2.428096 3.594927 7.384198 8.495550 1.454425 0.000000 7.336715 2.422736 2.773918 8.797123 10.125784 1.453719 2.418209 0.000000 7.389925 1.412560 4.368489 8.554013 9.345283 2.434902 1.519579 2.817989 0.000000 7.048026 1.414496 3.739376 9.754667 10.794153 2.433441 2.822518 1.518446 2.334999 0.000000 6.195916 3.972231 1.230240 6.613956 7.863015 1.348639 2.473405 2.440830 3.425408 3.397426 0.000000 5.584401 5.703955 3.007561 4.915501 5.623004 3.556042 3.910633 4.840166 4.685766 5.452442 2.499266 0.000000 6.381020 4.855918 2.364559 5.238245 6.393158 2.411458 2.853007 3.776442 3.918424 4.605931 1.486576 1.341520 0.000000 6.410148 6.909826 4.383811 3.688322 4.148878 4.812102 4.921722 6.180283 5.748475 6.814765 3.846462 1.474704 2.451074 0.000000 4.105443 5.810842 3.061594 6.119027 6.464655 4.041174 4.561436 5.054755 4.959247 5.391885 2.961452 1.479107 2.464062 2.523471 0.000000 7.672805 7.622245 4.924646 2.420360 3.605632 5.291454 5.397276 6.683442 6.473953 7.538408 4.378142 2.495324 2.955994 1.402177 3.749956 0.000000 6.252964 7.613266 5.471674 4.128581 3.675984 5.859549 5.813507 7.200177 6.386052 7.621648 4.958652 2.491229 3.641825 1.386582 2.959491 2.398771 0.000000 8.622849 8.839146 6.299967 1.350663 2.335134 6.607333 6.577924 8.018937 7.622027 8.849042 5.748359 3.768674 4.307390 2.423132 4.897693 1.380496 2.780651 0.000000 3.597586 4.948504 3.252642 7.312707 7.549726 3.826510 4.240237 4.611572 4.217935 4.568930 3.094295 2.495215 3.058489 3.646618 1.393083 4.919923 3.909293 6.069671 0.000000 3.602971 7.086845 3.806480 6.336602 6.505855 5.250112 5.909854 6.154984 6.318362 6.530121 4.048760 2.497963 3.589972 3.073954 1.394412 4.175301 3.264970 5.149304 2.397755 0.000000 8.499303 9.402218 7.110560 2.335574 1.347749 7.414458 7.276775 8.837564 8.116178 9.488746 6.555358 4.278679 5.092153 2.804070 5.137879 2.413843 2.410603 1.410819 6.229103 5.266731 0.000000 7.388879 8.837192 6.745663 3.606663 2.424758 7.078612 6.929639 8.463347 7.551942 8.927382 6.210387 3.770597 4.811053 2.414668 4.325817 2.770573 1.391416 2.410906 5.286290 4.446015 1.384140 0.000000 2.341834 5.601084 4.087023 8.486728 8.529360 4.887099 5.381015 5.382733 5.105191 5.096282 4.215808 3.773721 4.388803 4.822790 2.420291 6.130486 4.875275 7.218508 1.385457 2.779529 7.248653 6.189867 0.000000 2.347998 7.568423 4.537209 7.655818 7.617058 6.071611 6.783370 6.757258 6.953927 6.918199 4.960108 3.774577 4.775084 4.403443 2.419453 5.546230 4.375169 6.459083 2.776516 1.385754 6.437044 5.488297 2.417907 0.000000 1.341459 6.896863 4.633298 8.610813 8.537501 5.892554 6.533582 6.396873 6.412855 6.267148 5.002425 4.242989 5.069401 5.101597 2.763993 6.364810 5.045637 7.359820 2.376166 2.379277 7.315829 6.255687 1.380122 1.382138 0.000000 10.308435 9.568377 6.830527 1.415297 3.989656 7.085437 7.174325 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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:2.449,5.101,-.2147;4.8082,-2.1472,1.6391;2.4573,-.3901,-1.9141;-4.5698,-1.9245,-.8972;-5.626,-.2268,.7694;2.8278,-2.0516,-.3986;2.5323,-2.6624,.906;4.2544,-2.1419,-.7355;3.4192,-2.0388,1.9803;5.086,-1.5168,.3786;2.0393,-1.1135,-.9881;-.0743,.0776,-.3187;.6193,-1.0575,-.5472;-1.5307,.0363,-.0401;.5905,1.41,-.2822;-2.3503,-.9442,-.6351;-2.1185,.9533,.8335;-3.706,-1.0125,-.3506;1.727,1.6214,.5087;.0817,2.4781,-1.0336;-4.2847,-.0864,.5507;-3.4811,.8885,1.1324;2.36,2.8615,.5396;.7076,3.7218,-1.0253;1.8346,3.8811,-.2357;-4.0387,-2.8915,-1.8149;-6.2655,.6974,1.6632;2.7327,-3.7351,.8364;1.4876,-2.5217,1.1736;4.4432,-1.6393,-1.6808;4.5131,-3.1994,-.8382;3.1562,-.9814,2.1134;3.2865,-2.5622,2.9281;6.1503,-1.6571,.1859;4.8702,-.4428,.4505;.1225,-2.0153,-.4418;-1.9176,-1.6376,-1.342;-1.5164,1.7196,1.3049;2.1193,.8113,1.1114;-.8042,2.3342,-1.6403;-3.9064,1.6042,1.8223;3.2359,3.0377,1.1515;.333,4.5507,-1.6129;-4.8852,-3.5087,-2.111;-3.2803,-3.5147,-1.3324;-3.6134,-2.4039,-2.6966;-6.1784,1.7229,1.2935;-5.8417,.626,2.6688;-7.3135,.4037,1.6859; 0.2304801 0.1102289 0.0847698 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= 745 745 745 745 745 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= 1.09D-06 NBF= 726 NBsUse= 722 1.00D-06 EigRej= 5.09D-07 NBFU= 722 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 744 744 744 744 744 MxSgAt= 49 MxSgA2= 49. 1 -1.05487278e+00 -1.26823816e+00 1.62153608e+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 0.007590215 0.014962518 0.002440844 0.008820911 -0.005877226 0.006827147 0.008881067 0.014614379 -0.015335419 -0.010418167 -0.002789407 -0.001591247 -0.009089085 -0.004825463 -0.003367293 0.000426768 -0.001910445 -0.002162684 -0.005512374 -0.005258884 0.004020660 0.006157851 -0.001068343 -0.005736036 -0.011754865 0.000594978 0.007724232 0.006891561 0.007717043 -0.008779916 -0.011374042 -0.009431443 0.010182007 -0.001949247 0.001176047 0.001051300 -0.000465101 -0.003997715 -0.002217150 0.002526532 -0.000575170 -0.001516292 -0.000379797 -0.001165825 0.000141654 0.002737606 -0.003423837 -0.004873562 0.000579276 0.003622723 0.003986423 0.004588451 0.004361785 0.004830700 0.002272643 -0.004060548 0.003214952 -0.003681667 0.000581153 -0.003161744 0.007705415 0.000025076 -0.001247649 -0.000700701 0.004315674 0.005401827 0.004307486 -0.000222316 0.003578739 -0.001972977 0.004706053 -0.002539427 -0.005346309 -0.009990881 -0.002024203 0.003049683 -0.007762153 -0.010066940 -0.007761620 0.006234110 0.008294811 0.001548907 -0.000865672 -0.000396546 -0.000146531 0.000507561 -0.000016654 -0.000878600 0.000965403 -0.000066661 -0.000074994 -0.001341005 0.001213496 0.001775591 0.000704259 -0.000836498 0.000785895 -0.000959574 0.000178260 0.000631952 -0.000839758 0.000456235 -0.001199403 -0.000239781 0.001587151 0.001353514 -0.000588015 0.000147667 -0.001044232 0.000300187 0.000410166 0.000771885 0.000556510 -0.000069363 -0.000194700 -0.000582544 -0.000364815 -0.000711768 -0.000545616 -0.000144278 -0.000911867 -0.000372301 -0.000282946 0.000809825 0.001259255 0.000310866 0.000881480 0.001341577 0.000332156 -0.001765842 -0.000119045 0.000264643 0.000613215 -0.000222547 0.001996434 0.000250620 0.002013645 0.000027344 0.001059543 0.000907938 -0.001435215 0.001429319 -0.001353261 0.000576670 -0.001113318 -0.001079098 -0.000963845 0.015335419 0.004516085 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1269.35282296093 -1269.35282392054 -0.000000959613 -1269.35282392146 -0.000000000916 -1269.35282392966 -0.000000008204 -1269.35282392979 -0.000000000126 -1269.35282392999 -0.000000000201 -1269.35282392982 0.000000000172 -1269.35282392986 -0.000000000046 -1269.35282393 8 1.264118732296e+03 -7.826209168109e+03 2.862245919436e+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) PT81463.500S 2023-01-19T08:20:51.000 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 -0.196995 -0.253382 -0.438623 -0.270987 -0.270571 0.160023 -0.182628 -0.037562 -0.334936 -0.345411 -0.473266 0.884112 -0.004137 0.873022 1.380308 0.351302 -0.932612 -1.194674 -0.875109 -0.970475 -0.094410 0.068280 -0.007073 0.032743 -0.338622 -0.260928 -0.240367 0.184406 0.216996 0.187786 0.182331 0.166609 0.188186 0.187635 0.173023 0.194502 0.181183 0.170793 0.187825 0.172011 0.171465 0.171775 0.173297 0.182053 0.172588 0.173549 0.177398 0.177036 0.180531 -0.00000 -24.69622 -19.16312 -19.16125 -19.13602 -19.09747 -14.35100 -10.28343 -10.26454 -10.24225 -10.24101 -10.21749 -10.21693 -10.21563 -10.21510 -10.20540 -10.20402 -10.20097 -10.19233 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3.46310 3.49411 3.52978 3.53747 3.56637 3.60770 3.61466 3.63463 3.64164 3.68631 3.70544 3.73245 3.73791 3.78211 3.78567 3.79005 3.79084 3.83122 3.83844 3.84051 3.84655 3.85291 3.85720 3.88334 3.94619 3.96699 3.99920 4.02829 4.03246 4.05892 4.07337 4.10481 4.11126 4.13454 4.14268 4.16577 4.17423 4.19727 4.20265 4.23030 4.26659 4.30606 4.43667 4.47684 4.84428 4.85282 4.86083 4.86222 4.99347 5.00802 5.05591 5.10023 5.15018 5.27815 5.31843 5.37875 5.49364 5.63570 5.69729 5.79729 5.85837 6.32856 6.43755 6.72110 23.56937 23.65331 23.79127 23.82889 23.87821 23.89621 23.91264 23.91915 23.92952 23.93403 23.93972 23.94576 23.95647 23.98308 24.04201 24.05228 24.09788 24.10338 24.17320 24.18275 24.22643 35.56453 49.92525 49.92658 50.00775 50.03158 66.79217 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 -0.209373 -0.277457 -0.446677 -0.286605 -0.286392 0.156100 -0.180597 -0.063982 -0.323059 -0.321803 -0.576853 0.853017 0.145612 0.820371 1.412129 0.357534 -0.879729 -1.176188 -0.943196 -0.968710 -0.124125 0.070035 0.013263 0.051501 -0.345259 -0.256378 -0.236797 0.186558 0.211617 0.189269 0.184324 0.171242 0.190749 0.190320 0.176709 0.195656 0.181326 0.175767 0.192513 0.174780 0.173740 0.175176 0.176309 0.184349 0.175823 0.175401 0.180044 0.179170 0.182776 -0.00000 -1.19336430e+00 -1.40828158e+00 1.60472743e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0332 -3.5795 4.0788 6.2169 -162.1276 -153.0225 -159.3483 -17.0224 -0.2251 9.7419 -3.9615 5.1436 -1.1822 -17.0224 -0.2251 9.7419 -32.0349 -111.7913 23.6764 -65.6582 55.1348 32.1659 -69.7998 2.5011 -27.6873 -8.0875 -10382.2196 -4708.0362 -1267.4610 -289.7698 -670.4491 -149.4554 17.3372 39.9888 12.2124 -2561.1095 -1939.3160 -871.9234 354.5917 45.4433 65.0005 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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)|(A) 0 1-A -1269.3528239 5.683E-9 3.389E-6 -3.3717715,1.9496581,1.4221134,-12.6075294,-2.221329,7.2257484 C01 [X(C21H22F1N1O4)] -1.2781942 -1.6225309 1.3100147 0.000001649 0.000001335 0.000004434 -0.000003530 0.000000864 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Gaussian 16 GINC-FUENTIDUENYA APULGAR Optimization flumorph_E CONF12 water 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:2.5324,4.968,.7163;4.6936,-2.5381,1.4419;2.5115,-.172,-1.8566;-4.5748,-1.6878,-1.3516;-5.6649,-.2598,.532;2.7949,-2.0662,-.621;2.439,-2.8741,.555;4.2316,-2.1336,-.9178;3.2945,-2.4544,1.7473;5.0304,-1.7177,.3119;2.0458,-1.0266,-1.0765;-.0711,.0884,-.2961;.6111,-1.0101,-.6826;-1.5376,.0362,-.0793;.6146,1.3814,-.0189;-2.3505,-.8151,-.855;-2.1428,.8123,.9113;-3.7171,-.8973,-.6332;1.7233,1.4348,.8353;.1535,2.5691,-.603;-4.314,-.1169,.3864;-3.5167,.7313,1.1476;2.3759,2.6383,1.0907;.7999,3.7799,-.3696;1.8983,3.7824,.4746;-4.0256,-2.5047,-2.3957;-6.3224,.5211,1.5419;2.6234,-3.9255,.3181;1.3874,-2.7546,.8051;4.4652,-1.4884,-1.7611;4.4759,-3.166,-1.1829;3.0449,-1.427,2.0421;3.1165,-3.1218,2.5915;6.0988,-1.8494,.1364;4.8305,-.6649,.5508;.0943,-1.9605,-.7526;-1.903,-1.394,-1.6501;-1.5461,1.4774,1.5224;2.0782,.5285,1.3109;-.7108,2.5464,-1.2558;-3.9559,1.3349,1.9298;3.2305,2.6921,1.7536;.4624,4.7019,-.8265;-4.8706,-3.0456,-2.8184;-3.2971,-3.2155,-1.9953;-3.5584,-1.8901,-3.1704;-6.2035,1.5908,1.3481;-5.9388,.2773,2.5365;-7.3753,.2522,1.4795; Optimization flumorph_E CONF12 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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_E/gaussian/water/CONF12/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 1.3661 1.4344 1.4365 1.2473 1.3699 1.435 1.3662 1.436 1.4706 1.4686 1.3599 1.5263 1.0934 1.0875 1.5243 1.0871 1.0936 1.0976 1.0908 1.0906 1.0978 1.4879 1.3497 1.4834 1.4895 1.0841 1.4097 1.3963 1.4006 1.4015 1.3869 1.0806 1.3965 1.0826 1.416 1.3927 1.0833 1.3923 1.0833 1.3909 1.0812 1.3844 1.0829 1.3853 1.0829 1.0887 1.0938 1.0937 1.0936 1.0935 1.0885 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 9 18 21 7 7 8 6 6 6 9 9 28 6 6 6 10 10 30 2 2 2 7 7 32 2 2 2 8 8 34 3 3 6 13 13 14 11 11 12 12 12 16 12 12 19 14 14 18 14 14 22 4 4 16 15 15 23 15 15 24 5 5 18 17 17 21 19 19 25 20 20 25 1 1 23 4 4 4 44 44 45 5 5 5 47 47 48 2 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 10 26 27 8 11 11 9 28 29 28 29 29 10 30 31 30 31 31 7 32 33 32 33 33 8 34 35 34 35 35 6 13 13 14 15 15 12 36 36 16 17 17 19 20 20 18 37 37 22 38 38 16 21 21 23 39 39 24 40 40 18 22 22 21 41 41 25 42 42 25 43 43 23 24 24 44 45 46 45 46 46 47 48 49 48 49 49 111.2758 118.0635 118.0854 111.9103 123.6815 120.4136 109.7552 108.3098 110.9472 109.8256 109.3987 108.5808 109.7048 109.8608 108.1095 110.5624 109.6392 108.9204 111.3658 109.4902 106.7535 109.858 110.1705 109.1333 110.8462 106.697 109.5015 110.5245 109.9825 109.2215 121.8435 121.2001 116.8019 120.8555 121.8123 117.2904 124.9028 115.6512 119.4141 120.7289 120.8339 118.4293 120.7269 120.4351 118.8365 121.0663 119.3112 119.6061 120.9454 120.207 118.8395 124.5623 115.5742 119.8598 121.0421 119.6808 119.2763 120.9539 119.7249 119.317 115.8464 124.9074 119.2436 120.4462 119.32 120.2337 118.0932 121.6671 120.2392 118.1532 121.6722 120.1744 118.5767 118.5171 122.9047 105.5618 111.0087 111.0359 109.6447 109.6223 109.8755 110.9519 110.9629 105.5539 109.9481 109.6745 109.6561 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 58.1333 -63.5611 178.4275 -58.6865 -179.0776 62.8323 0.9142 -179.7939 179.4772 60.7409 -61.7989 -179.282 0.1237 61.1933 -61.3485 179.9305 54.7447 -65.1514 175.7667 -102.7398 137.3642 18.2822 -55.5345 -177.2726 63.9858 102.7809 -18.9572 -137.6987 162.5527 -21.9168 6.8809 -177.5886 -55.426 66.0546 -173.685 63.5413 -174.9781 -54.7176 -177.3769 -55.8963 64.3641 56.7679 174.856 -64.4678 178.085 -63.8269 56.8492 -61.8108 56.2773 176.9534 -46.1187 131.8062 138.3201 -43.755 172.5711 -5.2814 -9.8458 172.3016 -32.8795 146.0861 149.4316 -31.6029 -50.5913 129.8695 127.074 -52.4652 178.1786 -3.3032 -0.8113 177.7069 -177.8165 1.1334 1.1723 -179.8777 179.4896 -0.8571 -0.964 178.6894 -178.8975 0.3428 1.5547 -179.205 179.277 0.0135 0.7632 -178.5003 -0.7376 179.2199 -179.7016 0.2559 0.5541 -178.8873 179.8817 0.4403 -0.0685 179.6597 -179.7233 0.005 -1.0848 179.074 179.6718 -0.1694 -179.4714 0.5714 -0.0844 179.9585 -179.8875 0.5623 0.3802 -179.17 -179.5425 0.0079 0.3011 179.8515 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00166 0.00346 0.00388 0.00408 0.00520 0.00780 0.00960 0.01184 0.01418 0.01475 0.01546 0.01556 0.01574 0.01714 0.01746 0.01797 0.01862 0.01920 0.01964 0.02034 0.02176 0.02202 0.02317 0.02403 0.02562 0.02605 0.02645 0.02678 0.02709 0.02862 0.02948 0.03093 0.03258 0.03743 0.04347 0.04371 0.04522 0.04652 0.05193 0.05766 0.06468 0.06970 0.07691 0.07879 0.08461 0.08477 0.08487 0.08501 0.08522 0.09081 0.10042 0.10125 0.10356 0.10482 0.10839 0.11447 0.11865 0.11911 0.12122 0.12280 0.12506 0.12567 0.12662 0.12848 0.16115 0.17309 0.17633 0.17756 0.17911 0.18254 0.18535 0.18604 0.18635 0.18718 0.18773 0.18801 0.19126 0.19337 0.19541 0.20545 0.21615 0.21694 0.22158 0.22297 0.24050 0.24689 0.25290 0.26229 0.26436 0.27070 0.27375 0.28159 0.29133 0.30084 0.30694 0.31297 0.31625 0.32011 0.32537 0.32747 0.32910 0.33062 0.33093 0.33114 0.33588 0.33745 0.33974 0.34199 0.34351 0.34602 0.34739 0.34848 0.35161 0.35344 0.35411 0.35511 0.35734 0.35909 0.36002 0.36103 0.36316 0.36378 0.36573 0.36615 0.38276 0.39498 0.40928 0.41584 0.42938 0.43820 0.44597 0.45591 0.46653 0.46714 0.47522 0.48660 0.51034 0.53123 0.54386 0.59697 0.68486 Angle between quadratic step and forces= 73.46 degrees. 1 2 0.00047748 0.00000010 0.00000005 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 2.58153 2.71067 2.71460 2.35702 2.58868 2.71180 2.58179 2.71357 2.77894 2.77519 2.56981 2.88428 2.06632 2.05517 2.88046 2.05439 2.06655 2.07423 2.06136 2.06102 2.07462 2.81176 2.55055 2.80323 2.81483 2.04864 2.66392 2.63865 2.64683 2.64851 2.62078 2.04205 2.63898 2.04581 2.67577 2.63174 2.04705 2.63100 2.04723 2.62838 2.04325 2.61615 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0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00050 -0.00047 0.00036 0.00036 0.00037 0.00021 0.00024 -0.00019 -0.00018 -0.00018 0.00002 0.00003 0.00005 0.00006 0.00008 0.00010 -0.00003 -0.00002 -0.00003 -0.00006 -0.00006 -0.00006 0.00011 0.00015 0.00016 0.00019 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00003 0.00004 0.00003 0.00002 0.00002 0.00001 0.00005 0.00005 0.00004 -0.00008 -0.00001 -0.00011 -0.00004 0.00012 0.00005 0.00015 0.00008 0.00039 0.00038 0.00037 0.00036 -0.00047 -0.00049 -0.00045 -0.00047 0.00004 0.00004 0.00005 0.00005 -0.00004 -0.00004 -0.00005 -0.00005 0.00001 0.00004 0.00003 0.00006 -0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00003 -0.00000 0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00007 -0.00000 -0.00004 -0.00002 0.00000 -0.00005 -0.00003 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00004 0.00003 0.00001 -0.00001 -0.00001 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-0.00004 -0.00002 0.00000 -0.00005 -0.00003 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00004 0.00003 0.00001 -0.00001 -0.00001 -0.00002 -0.00000 0.00001 -0.00000 0.00002 2.58154 2.71066 2.71457 2.35703 2.58865 2.71177 2.58177 2.71355 2.77897 2.77521 2.56979 2.88427 2.06632 2.05516 2.88046 2.05439 2.06655 2.07423 2.06136 2.06103 2.07463 2.81178 2.55053 2.80322 2.81487 2.04864 2.66393 2.63865 2.64681 2.64850 2.62077 2.04206 2.63899 2.04581 2.67579 2.63176 2.04706 2.63100 2.04723 2.62838 2.04325 2.61614 2.04647 2.61785 2.04643 2.05725 2.06699 2.06683 2.06654 2.06649 2.05703 1.94214 2.06060 2.06099 1.95318 2.15868 2.10159 1.91559 1.89034 1.93641 1.91682 1.90939 1.89508 1.91469 1.91743 1.88686 1.92969 1.91357 1.90103 1.94370 1.91097 1.86320 1.91739 1.92283 1.90473 1.93464 1.86222 1.91117 1.92901 1.91955 1.90627 2.12655 2.11532 2.03861 2.10939 2.12598 2.04709 2.17988 2.01854 2.08421 2.10712 2.10895 2.06697 2.10706 2.10199 2.07411 2.11301 2.08239 2.08749 2.11090 2.09802 2.07413 2.17402 2.01716 2.09195 2.11257 2.08881 2.08178 2.11103 2.08960 2.08248 2.02190 2.18005 2.08119 2.10219 2.08253 2.09846 2.06111 2.12349 2.09858 2.06216 2.12358 2.09744 2.06956 2.06851 2.14510 1.84240 1.93747 1.93795 1.91366 1.91328 1.91768 1.93648 1.93667 1.84226 1.91895 1.91418 1.91386 1.01461 -1.10937 3.11413 -1.02429 -3.12550 1.09662 0.01546 -3.13846 3.13283 1.06049 -1.07823 -3.12885 0.00240 1.06783 -1.07092 3.14019 0.95549 -1.13707 3.06776 -1.79308 2.39754 0.31918 -0.96929 -3.09401 1.11673 1.79381 -0.33092 -2.40336 2.83719 -0.38237 0.12026 -3.09931 -0.96736 1.15289 -3.03136 1.10898 -3.05395 -0.95502 -3.09583 -0.97559 1.12335 0.99082 3.05185 -1.12515 3.10819 -1.11397 0.99222 -1.07876 0.98227 3.08846 -0.80500 2.30044 2.41403 -0.76371 3.01206 -0.09212 -0.17169 3.00731 -0.57346 2.55006 2.60844 -0.55122 -0.88346 2.26616 2.21741 -0.91616 3.10984 -0.05762 -0.01411 3.10162 -3.10352 0.01974 0.02041 -3.13951 3.13270 -0.01492 -0.01679 3.11878 -3.12235 0.00599 0.02711 -3.12773 3.12900 0.00023 0.01335 -3.11542 -0.01286 3.12800 -3.13638 0.00448 0.00964 -3.12224 3.13952 0.00765 -0.00121 3.13566 -3.13681 0.00006 -0.01893 3.12543 3.13586 -0.00297 -3.13237 0.00997 -0.00144 3.14090 -3.13962 0.00981 0.00663 -3.12713 -3.13361 0.00015 0.00525 3.13902 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001602 0.000477 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.811829e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 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 1.3661 1.4344 1.4365 1.2473 1.3699 1.435 1.3662 1.436 1.4706 1.4686 1.3599 1.5263 1.0934 1.0875 1.5243 1.0871 1.0936 1.0976 1.0908 1.0906 1.0978 1.4879 1.3497 1.4834 1.4895 1.0841 1.4097 1.3963 1.4006 1.4015 1.3869 1.0806 1.3965 1.0826 1.416 1.3927 1.0833 1.3923 1.0833 1.3909 1.0812 1.3844 1.0829 1.3853 1.0829 1.0887 1.0938 1.0937 1.0936 1.0935 1.0885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 9 18 21 7 7 8 6 6 6 9 9 28 6 6 6 10 10 30 2 2 2 7 7 32 2 2 2 8 8 34 3 3 6 13 13 14 11 11 12 12 12 16 12 12 19 14 14 18 14 14 22 4 4 16 15 15 23 15 15 24 5 5 18 17 17 21 19 19 25 20 20 25 1 1 23 4 4 4 44 44 45 5 5 5 47 47 48 2 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 10 26 27 8 11 11 9 28 29 28 29 29 10 30 31 30 31 31 7 32 33 32 33 33 8 34 35 34 35 35 6 13 13 14 15 15 12 36 36 16 17 17 19 20 20 18 37 37 22 38 38 16 21 21 23 39 39 24 40 40 18 22 22 21 41 41 25 42 42 25 43 43 23 24 24 44 45 46 45 46 46 47 48 49 48 49 49 111.2758 118.0635 118.0854 111.9103 123.6815 120.4136 109.7552 108.3098 110.9472 109.8256 109.3987 108.5808 109.7048 109.8608 108.1095 110.5624 109.6392 108.9204 111.3658 109.4902 106.7535 109.858 110.1705 109.1333 110.8462 106.697 109.5015 110.5245 109.9825 109.2215 121.8435 121.2001 116.8019 120.8555 121.8123 117.2904 124.9028 115.6512 119.4141 120.7289 120.8339 118.4293 120.7269 120.4351 118.8365 121.0663 119.3112 119.6061 120.9454 120.207 118.8395 124.5623 115.5742 119.8598 121.0421 119.6808 119.2763 120.9539 119.7249 119.317 115.8464 124.9074 119.2436 120.4462 119.32 120.2337 118.0932 121.6671 120.2392 118.1532 121.6722 120.1744 118.5767 118.5171 122.9047 105.5618 111.0087 111.0359 109.6447 109.6223 109.8755 110.9519 110.9629 105.5539 109.9481 109.6745 109.6561 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 58.1333 -63.5611 178.4275 -58.6865 -179.0776 62.8323 0.9142 -179.7939 179.4772 60.7409 -61.7989 -179.282 0.1237 61.1933 -61.3485 179.9305 54.7447 -65.1514 175.7667 -102.7398 137.3642 18.2822 -55.5345 -177.2726 63.9858 102.7809 -18.9572 -137.6987 162.5527 -21.9168 6.8809 -177.5886 -55.426 66.0546 -173.685 63.5413 -174.9781 -54.7176 -177.3769 -55.8963 64.3641 56.7679 174.856 -64.4678 178.085 -63.8269 56.8492 -61.8108 56.2773 176.9534 -46.1187 131.8062 138.3201 -43.755 172.5711 -5.2814 -9.8458 172.3016 -32.8795 146.0861 149.4316 -31.6029 -50.5913 129.8695 127.074 -52.4652 178.1786 -3.3032 -0.8113 177.7069 -177.8165 1.1334 1.1723 -179.8777 179.4896 -0.8571 -0.964 178.6894 -178.8975 0.3428 1.5547 -179.205 179.277 0.0135 0.7632 -178.5003 -0.7376 179.2199 -179.7016 0.2559 0.5541 -178.8873 179.8817 0.4403 -0.0685 179.6597 -179.7233 0.005 -1.0848 179.074 179.6718 -0.1694 -179.4714 0.5714 -0.0844 179.9585 -179.8875 0.5623 0.3802 -179.17 -179.5425 0.0079 0.3011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 753 A 726 A 726 1148 753 98 98 2430.5283006153 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 -0.0525576669 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 7.844699 0.000000 5.748070 4.608672 0.000000 9.954237 9.717457 7.264195 0.000000 9.724162 10.645036 8.518674 2.602959 0.000000 7.165008 2.843140 2.279206 7.415450 8.727016 0.000000 7.844329 2.445895 3.622509 7.364512 8.515215 1.470554 0.000000 7.482635 2.438308 2.772625 8.828297 10.176123 1.468566 2.435354 0.000000 7.532316 1.434425 4.337104 8.492170 9.304023 2.451407 1.526294 2.843202 0.000000 7.148550 1.436503 3.665556 9.748254 10.796499 2.447369 2.848157 1.524272 2.369915 0.000000 6.275838 3.954444 1.247279 6.659241 7.913987 1.359886 2.495974 2.455194 3.401737 3.363501 0.000000 5.622519 5.711502 3.028696 4.955048 5.665528 3.600248 3.975140 4.882275 4.687084 5.445826 2.516691 0.000000 6.433217 4.849202 2.385870 5.272588 6.436366 2.426505 2.889191 3.798049 3.897576 4.584773 1.487920 1.349691 0.000000 6.443615 6.911518 4.426946 3.716872 4.182819 4.846050 4.968512 6.220498 5.734930 6.809443 3.868486 1.483403 2.464922 0.000000 4.133020 5.842475 3.064048 6.174618 6.513841 4.123341 4.665546 5.122999 5.001488 5.404892 2.994206 1.489544 2.481924 2.538784 0.000000 7.730177 7.606841 5.005655 2.440380 3.635553 5.300509 5.400709 6.713161 6.428540 7.526961 4.407037 2.514903 2.973064 1.409685 3.783627 0.000000 6.258172 7.631652 5.503856 4.157567 3.701192 5.917246 5.891437 7.256410 6.397987 7.629838 4.987689 2.504687 3.666787 1.396311 2.965208 2.410616 0.000000 8.676294 8.816898 6.388923 1.369872 2.357597 6.616060 6.574005 8.049256 7.566666 8.836600 5.781393 3.791930 4.329942 2.434806 4.932906 1.386855 2.790430 0.000000 3.626600 4.997425 3.232552 7.362010 7.586183 3.940296 4.376913 4.700807 4.292569 4.598756 3.133272 2.512474 3.085241 3.664207 1.400640 4.951311 3.916641 6.098634 0.000000 3.626906 7.132834 3.826949 6.406061 6.568470 5.335063 6.016052 6.232535 6.373790 6.557250 4.090719 2.509595 3.609216 3.090213 1.401531 4.217359 3.263747 5.195933 2.412401 0.000000 8.534516 9.386843 7.184868 2.357144 1.366227 7.439826 7.296163 8.876645 8.075012 9.480857 6.589035 4.302386 5.118340 2.819344 5.167297 2.425635 2.419343 1.415959 6.249722 5.305849 0.000000 7.397749 8.842227 6.795668 3.635543 2.444581 7.126747 6.987221 8.515250 7.543332 8.930276 6.243316 3.790768 4.839546 2.430075 4.341839 2.785958 1.396490 2.421510 5.296299 4.462310 1.390880 0.000000 2.364752 5.682492 4.074686 8.543491 8.565368 5.023749 5.538760 5.499866 5.216400 5.160198 4.270518 3.796371 4.423819 4.843059 2.431672 6.168512 4.876945 7.252332 1.392659 2.795051 7.269239 6.193746 0.000000 2.364794 7.639366 4.556200 7.729588 7.676296 6.182251 6.915033 6.859028 7.040666 6.970311 5.015446 3.793509 4.803967 4.423030 2.431047 5.592360 4.371072 6.507545 2.793572 1.392265 6.473665 5.498027 2.432971 0.000000 1.366087 6.978415 4.631183 8.669359 8.575811 6.017483 6.678910 6.510094 6.516655 6.331444 5.055087 4.256442 5.095495 5.113303 2.766933 6.399746 5.034099 7.393140 2.381577 2.382756 7.335175 6.251722 1.384407 1.385305 0.000000 10.417910 9.526409 6.961763 1.435022 4.037173 7.061218 7.115816 8.396599 8.411404 9.484867 6.386508 5.174103 5.164067 4.244071 6.502524 2.834531 5.048135 2.405297 7.681762 6.813355 3.677641 4.825541 8.921020 8.178423 9.102652 0.000000 9.942942 11.433281 9.490429 4.038010 1.435959 9.720949 9.447939 11.157205 10.068803 11.636631 8.903846 6.530242 7.440850 5.075162 7.162289 4.827625 4.236931 3.678400 8.128196 7.122589 2.403285 2.841000 8.963549 8.062206 8.908070 5.471377 0.000000 8.902906 2.733722 4.339421 7.720744 9.065330 2.090087 1.093448 2.706411 2.158069 3.266254 3.268387 4.873361 3.681085 5.759154 5.684408 5.982602 6.746505 7.090679 5.459914 7.009194 7.914450 7.750880 6.613798 7.948081 7.743529 7.320752 10.064700 0.000000 7.807471 3.373887 3.875302 6.429381 7.485543 2.118682 1.087547 3.382824 2.148252 3.819716 2.638175 3.379707 2.420522 4.138398 4.287473 4.526550 5.019507 5.619082 4.202896 5.643244 6.295907 6.026528 5.490144 6.665145 6.565192 6.293525 8.409125 1.770941 0.000000 7.180404 3.378319 2.357675 9.051424 10.458796 2.103178 3.374878 1.087138 3.822582 2.160858 2.556368 5.020967 4.030587 6.417650 5.108551 6.908564 7.489931 8.280744 4.775307 6.032799 9.141478 8.780544 5.433915 6.567022 6.274398 8.574897 11.459439 3.695185 4.202520 0.000000 8.575915 2.707616 3.643675 9.172130 10.687491 2.085900 2.693393 1.093573 3.238520 2.154016 3.239355 5.661501 4.453588 6.901752 6.078061 7.227324 8.001149 8.519023 5.728586 7.204877 9.435128 9.192489 6.577948 7.900647 7.594160 8.612968 11.731217 2.502255 3.695973 1.774475 0.000000 6.551029 2.076778 4.130257 8.345311 8.916455 2.750132 2.161608 3.266241 1.097634 2.649585 3.299085 4.180024 3.677070 5.257430 4.247458 6.154507 5.762345 7.291235 3.375273 5.596860 7.655773 6.965145 4.228394 6.161790 5.559601 8.417090 9.580749 3.064718 2.457594 4.060136 3.933486 0.000000 8.324844 2.037041 5.371525 8.761297 9.462863 3.396825 2.160474 3.812555 1.090824 3.291138 4.357855 5.367004 4.632078 6.226352 5.775211 6.862070 6.779394 7.876902 5.078193 7.167334 8.312908 7.805865 5.998366 7.859312 7.323508 8.732881 10.171774 2.461217 2.513150 4.840670 4.012004 1.783139 0.000000 7.715705 2.037970 4.433276 10.778003 11.877200 3.396547 3.823513 2.163018 3.290111 1.090647 4.309817 6.481455 5.611569 7.868713 6.366932 8.569930 8.695267 9.891922 5.515293 7.444172 10.558891 10.007020 5.908470 7.747467 7.033858 10.456789 12.723192 4.052339 4.843940 2.529703 2.471440 3.624386 4.067044 0.000000 6.085938 2.078879 3.378768 9.650102 10.503244 2.735044 3.255720 2.161569 2.644433 1.097842 3.245495 5.030911 4.409496 6.437508 4.720749 7.318879 7.137104 8.632322 3.760858 5.802088 9.162386 8.484206 4.150673 6.070382 5.327498 9.513001 11.259453 3.944207 4.035614 2.481170 3.063798 2.448062 3.624755 1.784141 0.000000 7.490430 5.128636 3.203227 4.715230 6.140946 2.705863 2.835905 4.144196 4.090854 5.055476 2.187627 2.105737 1.084094 2.665237 3.460873 2.701800 3.932088 3.958704 4.086990 4.532458 4.912168 4.888379 5.454618 5.796308 6.143406 4.468716 7.252378 3.377018 2.174661 4.510488 4.564707 4.098900 4.654639 6.070975 5.080270 0.000000 8.108463 7.374515 4.585154 2.704461 4.494500 4.855966 5.089792 6.222180 6.299252 7.212914 4.007111 2.717886 2.721010 2.155555 4.086802 1.080609 3.389070 2.138188 5.227746 4.586006 3.404638 3.866302 6.486908 5.976156 6.764514 2.509027 5.778232 5.547119 4.324987 6.369788 6.636830 6.173674 6.794963 8.211378 7.121430 2.261716 0.000000 5.428383 7.420544 5.531990 5.239423 4.578630 5.999647 5.979374 7.237079 6.240308 7.411103 5.091818 2.722480 3.962784 2.154714 2.655894 3.399256 1.082597 3.872911 3.341126 2.932164 3.390285 2.140255 4.112862 3.792664 4.274840 6.112087 4.871122 6.930187 5.198995 7.464086 8.071197 5.457345 6.635952 8.451777 6.796649 4.436930 4.293906 0.000000 4.502099 4.032563 3.272821 7.500833 7.822008 3.313350 3.504175 4.085402 3.250789 3.841714 2.849370 2.719410 2.914379 3.905000 2.153560 5.109770 4.249310 6.276746 1.083255 3.395762 6.490877 5.600979 2.142060 3.876796 3.364446 7.758571 8.403739 4.595787 3.392843 4.382026 5.061323 2.300662 4.005386 4.816497 3.094688 3.793296 5.320980 3.752411 0.000000 4.502397 7.895362 4.258429 5.733000 5.967748 5.828244 6.525486 6.814910 7.075927 7.321291 4.516334 2.715065 3.837271 2.892825 2.154910 3.761461 3.123057 4.613429 3.396057 1.083349 4.772086 4.116238 3.878387 2.142220 3.365875 6.148212 6.589227 7.448463 6.062125 6.582202 7.716092 6.385008 7.847185 8.223815 6.654474 4.605804 4.135613 3.091695 4.293930 0.000000 7.534538 9.489567 7.644317 4.504110 2.723538 7.977934 7.778236 9.336698 8.182973 9.627564 7.115869 4.647591 5.760336 3.401651 4.968870 3.867129 2.144312 3.407172 5.784622 4.982497 2.148983 1.081243 6.518761 5.820842 6.509925 5.784274 2.532355 8.576582 6.821982 9.618108 10.051962 7.526735 8.385658 10.698251 9.116017 5.870212 4.947461 2.448170 6.119129 4.705950 0.000000 2.596709 5.439970 4.664096 9.473572 9.451740 5.335753 5.748578 5.605856 5.146933 4.976355 4.820982 4.677694 5.148124 5.757492 3.420927 7.088975 5.754624 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0.2304801 0.1102289 0.0847698 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= 1.09D-06 NBF= 726 NBsUse= 722 1.00D-06 EigRej= 5.09D-07 NBFU= 722 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 744 744 744 744 744 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1269.35282392988 -1269.35282392981 0.000000000067 -1269.35282393 2 1.264118732336e+03 -7.826209166998e+03 2.862245918285e+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= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 15212 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= 740000000 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= 6.12D-14 1.00D-09 XBig12= 4.06D+02 1.17D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 6.12D-14 1.00D-09 XBig12= 5.74D+01 9.64D-01. 147 vectors produced by pass 2 Test12= 6.12D-14 1.00D-09 XBig12= 7.29D-01 9.05D-02. 147 vectors produced by pass 3 Test12= 6.12D-14 1.00D-09 XBig12= 3.65D-03 6.66D-03. 147 vectors produced by pass 4 Test12= 6.12D-14 1.00D-09 XBig12= 9.61D-06 2.01D-04. 131 vectors produced by pass 5 Test12= 6.12D-14 1.00D-09 XBig12= 1.61D-08 8.20D-06. 50 vectors produced by pass 6 Test12= 6.12D-14 1.00D-09 XBig12= 2.32D-11 3.27D-07. 3 vectors produced by pass 7 Test12= 6.12D-14 1.00D-09 XBig12= 3.67D-14 1.68D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 919 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 413.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 492.236 -8.977 420.949 -4.160 13.669 327.755 486.757 -3.898 438.235 1.017 13.550 340.416 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT72706.200S 2023-01-19T10:52:44.000 -24.69622 -19.16312 -19.16125 -19.13602 -19.09747 -14.35100 -10.28343 -10.26454 -10.24225 -10.24101 -10.21749 -10.21693 -10.21563 -10.21510 -10.20540 -10.20402 -10.20097 -10.19233 -10.18871 -10.18637 -10.18589 -10.18499 -10.18473 -10.17856 -10.17784 -10.17734 -10.17572 -1.23179 -1.08241 -1.06155 -1.04944 -1.03910 -0.94169 -0.88246 -0.86443 -0.82015 -0.78184 -0.76789 -0.76386 -0.75893 -0.75022 -0.72389 -0.70489 -0.69845 -0.66547 -0.64509 -0.63181 -0.62210 -0.60897 -0.60437 -0.57303 -0.55285 -0.54687 -0.53905 -0.52602 -0.50968 -0.50147 -0.50076 -0.48675 -0.48136 -0.47791 -0.47747 -0.47683 -0.46989 -0.46657 -0.46059 -0.46025 -0.45127 -0.44423 -0.43893 -0.43617 -0.42788 -0.42235 -0.41580 -0.41130 -0.40227 -0.39944 -0.39250 -0.38598 -0.37747 -0.37359 -0.36976 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23.92952 23.93403 23.93972 23.94576 23.95647 23.98308 24.04201 24.05228 24.09788 24.10338 24.17320 24.18275 24.22643 35.56453 49.92525 49.92658 50.00775 50.03158 66.79217 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 -0.209373 -0.277457 -0.446677 -0.286605 -0.286392 0.156100 -0.180597 -0.063982 -0.323059 -0.321803 -0.576853 0.853017 0.145612 0.820371 1.412129 0.357534 -0.879729 -1.176188 -0.943196 -0.968710 -0.124125 0.070035 0.013263 0.051501 -0.345259 -0.256378 -0.236797 0.186558 0.211617 0.189269 0.184324 0.171242 0.190749 0.190320 0.176709 0.195656 0.181326 0.175767 0.192513 0.174780 0.173740 0.175176 0.176309 0.184349 0.175823 0.175401 0.180044 0.179170 0.182776 -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 -0.209373 -0.277457 -0.446677 -0.286605 -0.286392 0.156100 0.217578 0.309611 0.038932 0.045226 -0.576853 0.853017 0.341268 0.820371 1.412129 0.538861 -0.703962 -1.176188 -0.750683 -0.793930 -0.124125 0.243775 0.188439 0.227810 -0.345259 0.279195 0.305193 0.00000 -1.19336432e+00 -1.40828169e+00 1.60472739e+00 4.92235935e+02 -8.97703752e+00 4.20948569e+02 -4.16031861e+00 1.36693783e+01 3.27755389e+02 -4.3376 -3.4853 -0.0006 0.0006 0.0009 9.4537 20.0945 25.8606 32.5983 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 19.8683 25.7160 32.4853 42.0101 45.0845 53.4941 60.6987 76.4956 94.0851 106.2564 124.8035 161.6523 174.1385 175.7640 204.4366 209.5086 218.0623 230.3318 262.7770 288.3217 299.0703 318.1635 352.3363 360.6290 368.1721 379.1151 391.3123 410.9367 427.4790 442.7638 457.6461 473.6219 484.3429 493.2002 523.5503 529.4061 583.2765 597.6181 611.8027 623.9617 628.4341 643.1430 676.0786 688.8270 734.6899 750.8320 751.7592 762.1643 775.1317 826.3768 828.8857 833.2276 837.9680 851.5115 852.4480 872.5290 879.0213 907.5666 928.5442 955.0053 963.9713 970.9716 985.3573 1004.1744 1020.0454 1022.6632 1029.2844 1043.2430 1048.3990 1072.8121 1104.3265 1122.1353 1134.6191 1149.6924 1170.3749 1171.6051 1172.8620 1173.2482 1192.5107 1197.2305 1208.0767 1212.6812 1227.1620 1240.1468 1248.8880 1250.5338 1284.3496 1295.7030 1316.3051 1321.9389 1323.5337 1323.8078 1345.4431 1361.5132 1378.2463 1388.2888 1396.3567 1412.0106 1427.0871 1440.9051 1457.1985 1469.8969 1471.9385 1477.8140 1480.0699 1482.1439 1483.1016 1485.0639 1488.9943 1489.8484 1490.3872 1526.4697 1531.5095 1565.7676 1605.1898 1624.4820 1627.6601 1633.3052 1650.5494 3005.7981 3013.3296 3022.9344 3024.6728 3054.2647 3056.6768 3092.2508 3094.8715 3107.8598 3109.4162 3143.9273 3145.8147 3145.9689 3151.1767 3172.6914 3187.0365 3191.7755 3191.8264 3203.9574 3205.4427 3213.8427 3216.4804 4.1638 4.7655 5.6449 6.5255 3.8166 5.2890 4.9180 3.4306 3.6187 6.3781 4.6979 4.7650 5.8763 3.8250 3.1514 4.0931 2.7051 5.1116 1.2128 1.5712 2.8289 3.5977 3.6706 4.8890 5.3024 4.0996 4.2741 5.5220 2.9736 2.4196 2.7914 3.1934 3.6777 6.4492 3.0137 6.5027 5.2274 4.7173 3.2645 4.0838 2.5465 5.9078 4.0676 4.0658 3.4275 3.8946 3.8833 4.9794 5.5213 1.2695 1.5444 3.5430 6.1065 2.1704 1.7657 2.7157 1.5472 1.8595 2.3469 1.3455 1.6241 2.4633 1.3532 4.8740 2.4470 8.0990 2.7088 3.8561 2.5893 2.4374 3.3629 1.2987 2.3926 2.9259 1.5474 1.2762 1.3102 1.5961 2.0355 2.8949 1.3528 2.1723 1.6037 1.4139 1.4694 2.7853 2.1542 1.5869 2.1683 1.4793 1.2161 2.2123 5.1590 1.2610 2.0503 1.2562 1.3328 1.3473 3.0754 2.8815 1.5242 1.2544 1.1697 1.2099 1.0949 1.0424 1.0466 1.3506 1.0666 1.0892 1.1617 2.5228 2.5815 7.4927 6.2666 6.8867 6.1387 5.9958 7.8129 1.0685 1.0673 1.0323 1.0322 1.0683 1.0691 1.1080 1.1081 1.0976 1.0984 1.1030 1.1031 1.0972 1.0966 1.0891 1.0897 1.0895 1.0888 1.0955 1.0958 1.0927 1.0905 0.0010 0.0019 0.0035 0.0068 0.0046 0.0089 0.0107 0.0118 0.0189 0.0424 0.0431 0.0734 0.1050 0.0696 0.0776 0.1059 0.0758 0.1598 0.0493 0.0770 0.1491 0.2146 0.2685 0.3746 0.4235 0.3472 0.3856 0.5494 0.3202 0.2795 0.3445 0.4221 0.5083 0.9243 0.4867 1.0738 1.0478 0.9926 0.7199 0.9368 0.5925 1.4398 1.0954 1.1366 1.0900 1.2936 1.2930 1.7042 1.9545 0.5108 0.6252 1.4493 2.5264 0.9272 0.7560 1.2181 0.7044 0.9024 1.1922 0.7230 0.8892 1.3683 0.7741 2.8957 1.5001 4.9906 1.6908 2.4727 1.6768 1.6528 2.4163 0.9635 1.8148 2.2786 1.2488 1.0321 1.0619 1.2945 1.7055 2.4448 1.1633 1.8822 1.4229 1.2812 1.3504 2.5664 2.0937 1.5697 2.2135 1.5231 1.2551 2.2843 5.5024 1.3772 2.2947 1.4265 1.5312 1.5827 3.6902 3.5249 1.9069 1.5969 1.4932 1.5568 1.4131 1.3491 1.3563 1.7550 1.3933 1.4244 1.5203 3.4635 3.5675 10.8228 9.5134 10.7076 9.5820 9.4240 12.5406 5.6878 5.7098 5.5577 5.5638 5.8717 5.8852 6.2420 6.2535 6.2461 6.2571 6.4235 6.4317 6.3980 6.4160 6.4589 6.5211 6.5396 6.5354 6.6260 6.6338 6.6494 6.6473 0.1817 0.7805 0.5437 0.5599 0.1283 2.6501 4.6666 16.3910 4.1876 7.9169 1.2552 0.9190 2.3556 2.7637 1.5704 2.2417 15.4855 2.3869 0.2568 0.8828 12.7749 39.6244 8.6907 0.6015 9.8571 3.7132 5.5546 3.4440 2.0293 2.8190 16.1159 2.0115 10.1608 8.0761 45.3800 48.1621 11.2438 52.8319 30.3988 12.9588 6.5786 3.9769 10.4739 23.9419 12.1678 3.5836 3.0270 43.6583 81.7317 0.1727 84.2078 27.5370 33.6446 51.1386 14.8109 153.8470 39.3510 73.7982 20.2434 0.4807 5.6579 38.6661 0.5206 36.3185 23.5519 149.4079 9.0004 39.9747 163.5707 135.4170 84.0025 18.7503 108.9396 335.0905 126.8081 3.1309 8.7630 57.9300 53.2396 15.8475 2.0826 142.0089 100.4638 427.6085 300.9906 405.5166 158.0728 35.6100 5.5005 5.3552 38.6290 19.0502 74.5518 6.1339 21.1332 12.5045 7.3176 17.2172 3.2124 109.1595 257.2173 128.5860 49.2258 0.5609 15.2583 20.6086 14.3190 115.8932 67.0146 17.8130 20.9073 110.8045 397.9635 892.8294 93.2610 27.0109 86.7632 72.0812 242.6435 55.5873 72.3619 76.9397 55.2498 8.3038 107.0453 44.5196 43.5032 48.8370 54.3249 24.1545 25.5277 21.3635 7.3644 4.4231 7.2289 4.8819 3.5458 1.5949 1.9299 3.9577 2.0271 -0.01 0.02 -0.08 -0.08 0.03 0.10 0.03 -0.04 -0.01 -0.01 0.07 -0.08 0.04 -0.05 0.08 -0.00 -0.01 0.02 -0.04 -0.01 0.02 0.01 0.00 0.08 -0.09 0.01 0.05 -0.04 0.02 0.11 0.01 -0.02 -0.01 0.01 0.00 -0.03 0.00 -0.00 -0.03 0.02 -0.00 -0.02 0.01 0.00 -0.04 0.00 0.04 -0.06 0.04 -0.05 0.05 0.01 0.03 -0.04 0.05 0.00 -0.09 -0.03 0.01 0.00 0.03 -0.03 0.04 0.05 -0.07 0.08 0.04 0.01 -0.10 -0.04 0.01 -0.01 -0.00 0.01 -0.06 -0.04 0.15 -0.18 0.07 -0.14 0.19 -0.03 -0.01 0.03 -0.06 -0.02 -0.02 0.04 -0.00 0.08 0.03 0.01 0.09 -0.11 0.00 0.04 -0.12 0.00 0.04 -0.03 0.04 0.15 -0.06 0.02 0.09 -0.01 0.00 -0.03 -0.01 0.08 -0.11 0.05 -0.08 0.08 0.08 -0.00 -0.11 -0.06 0.01 0.04 0.07 -0.11 0.14 0.07 0.00 -0.14 -0.07 0.02 0.02 -0.05 0.19 -0.22 -0.03 0.10 -0.26 -0.06 0.23 -0.15 0.04 -0.10 0.28 0.13 -0.23 0.17 0.08 -0.15 0.22 -0.07 0.03 -0.08 0.15 -0.04 -0.08 -0.04 -0.06 0.04 -0.00 0.07 -0.10 -0.03 0.02 -0.07 0.00 -0.03 0.07 0.07 0.04 0.12 -0.03 -0.11 -0.03 0.18 0.04 0.02 0.09 -0.11 -0.12 -0.01 -0.03 0.08 0.00 -0.01 0.10 0.01 -0.01 0.13 -0.00 -0.01 0.08 -0.02 0.00 0.05 0.01 0.02 0.02 -0.01 -0.04 0.10 -0.01 0.03 -0.03 0.02 0.03 -0.01 -0.07 -0.01 0.07 -0.02 0.00 -0.01 -0.02 -0.03 0.06 0.00 0.04 -0.05 -0.09 -0.00 0.03 -0.05 0.02 -0.04 0.00 0.12 -0.14 -0.05 0.01 -0.08 0.01 0.02 0.15 0.10 0.10 0.19 -0.08 -0.15 -0.07 -0.09 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oldchk=/home/apulgar/almacen/pesticidas/H/flumorph_E/gaussian/water/CONF12/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction flumorph_E CONF12 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 2430.5283006153 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 -0.0525576669 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.844699 0.000000 5.748070 4.608672 0.000000 9.954237 9.717457 7.264195 0.000000 9.724162 10.645036 8.518674 2.602959 0.000000 7.165008 2.843140 2.279206 7.415450 8.727016 0.000000 7.844329 2.445895 3.622509 7.364512 8.515215 1.470554 0.000000 7.482635 2.438308 2.772625 8.828297 10.176123 1.468566 2.435354 0.000000 7.532316 1.434425 4.337104 8.492170 9.304023 2.451407 1.526294 2.843202 0.000000 7.148550 1.436503 3.665556 9.748254 10.796499 2.447369 2.848157 1.524272 2.369915 0.000000 6.275838 3.954444 1.247279 6.659241 7.913987 1.359886 2.495974 2.455194 3.401737 3.363501 0.000000 5.622519 5.711502 3.028696 4.955048 5.665528 3.600248 3.975140 4.882275 4.687084 5.445826 2.516691 0.000000 6.433217 4.849202 2.385870 5.272588 6.436366 2.426505 2.889191 3.798049 3.897576 4.584773 1.487920 1.349691 0.000000 6.443615 6.911518 4.426946 3.716872 4.182819 4.846050 4.968512 6.220498 5.734930 6.809443 3.868486 1.483403 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7.180404 3.378319 2.357675 9.051424 10.458796 2.103178 3.374878 1.087138 3.822582 2.160858 2.556368 5.020967 4.030587 6.417650 5.108551 6.908564 7.489931 8.280744 4.775307 6.032799 9.141478 8.780544 5.433915 6.567022 6.274398 8.574897 11.459439 3.695185 4.202520 0.000000 8.575915 2.707616 3.643675 9.172130 10.687491 2.085900 2.693393 1.093573 3.238520 2.154016 3.239355 5.661501 4.453588 6.901752 6.078061 7.227324 8.001149 8.519023 5.728586 7.204877 9.435128 9.192489 6.577948 7.900647 7.594160 8.612968 11.731217 2.502255 3.695973 1.774475 0.000000 6.551029 2.076778 4.130257 8.345311 8.916455 2.750132 2.161608 3.266241 1.097634 2.649585 3.299085 4.180024 3.677070 5.257430 4.247458 6.154507 5.762345 7.291235 3.375273 5.596860 7.655773 6.965145 4.228394 6.161790 5.559601 8.417090 9.580749 3.064718 2.457594 4.060136 3.933486 0.000000 8.324844 2.037041 5.371525 8.761297 9.462863 3.396825 2.160474 3.812555 1.090824 3.291138 4.357855 5.367004 4.632078 6.226352 5.775211 6.862070 6.779394 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4.468716 7.252378 3.377018 2.174661 4.510488 4.564707 4.098900 4.654639 6.070975 5.080270 0.000000 8.108463 7.374515 4.585154 2.704461 4.494500 4.855966 5.089792 6.222180 6.299252 7.212914 4.007111 2.717886 2.721010 2.155555 4.086802 1.080609 3.389070 2.138188 5.227746 4.586006 3.404638 3.866302 6.486908 5.976156 6.764514 2.509027 5.778232 5.547119 4.324987 6.369788 6.636830 6.173674 6.794963 8.211378 7.121430 2.261716 0.000000 5.428383 7.420544 5.531990 5.239423 4.578630 5.999647 5.979374 7.237079 6.240308 7.411103 5.091818 2.722480 3.962784 2.154714 2.655894 3.399256 1.082597 3.872911 3.341126 2.932164 3.390285 2.140255 4.112862 3.792664 4.274840 6.112087 4.871122 6.930187 5.198995 7.464086 8.071197 5.457345 6.635952 8.451777 6.796649 4.436930 4.293906 0.000000 4.502099 4.032563 3.272821 7.500833 7.822008 3.313350 3.504175 4.085402 3.250789 3.841714 2.849370 2.719410 2.914379 3.905000 2.153560 5.109770 4.249310 6.276746 1.083255 3.395762 6.490877 5.600979 2.142060 3.876796 3.364446 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10.929416 9.614175 0.000000 10.406996 8.724886 6.559119 2.093116 4.553100 6.349918 6.286779 7.681931 7.618126 8.770085 5.846563 4.920460 4.675561 4.164223 6.351342 2.821090 5.099418 2.721429 7.405575 6.877984 4.038366 5.050141 8.716273 8.268263 9.058857 1.093800 5.968874 6.395967 5.477154 7.955512 7.815427 7.727867 7.885544 9.731020 8.890758 3.823694 2.319629 6.120853 7.337721 6.358866 6.045453 9.568938 8.842291 1.783871 0.000000 9.961763 9.475662 6.443726 2.093384 4.561079 6.847942 7.128549 8.112761 8.453695 9.269533 6.044606 4.933328 4.934383 4.165210 6.168339 2.824133 5.095757 2.729131 7.415992 6.344561 4.045501 5.051576 8.595264 7.680331 8.673958 1.093715 5.971567 7.384295 6.404141 8.156286 8.374211 8.425416 8.903444 10.207726 9.258594 4.380951 2.301715 6.116564 7.596198 5.608595 6.047378 9.556757 8.069387 1.783556 1.790543 0.000000 9.387219 11.653473 9.451452 4.548634 2.093059 9.910721 9.760019 11.309126 10.331315 11.756755 8.987851 6.524360 7.571509 5.121019 6.957007 5.048497 4.157729 4.037150 7.944968 6.721255 2.722394 2.828030 8.646924 7.535888 8.438302 5.960949 1.093565 10.459745 8.763499 11.531230 11.961710 9.753032 10.517495 12.831584 11.290411 7.529104 6.032685 4.662081 8.349648 6.153283 2.335727 9.506773 7.670890 6.374359 6.536603 6.287312 0.000000 9.852677 11.053109 9.534613 4.564982 2.093174 9.578025 9.167598 11.008186 9.661199 11.368900 8.860467 6.518350 7.410859 5.125486 7.120140 5.056758 4.163796 4.045086 7.933584 7.226620 2.723622 2.828695 8.763426 8.131553 8.829272 5.977193 1.093538 9.792682 8.115562 11.394229 11.582521 9.157235 9.672370 12.457349 10.991251 7.226610 6.050513 4.665223 8.113989 6.845522 2.327728 9.514219 8.477140 6.391976 6.302083 6.552309 1.791002 0.000000 10.999224 12.387267 10.443123 4.429559 2.021173 10.640457 10.341605 12.089576 11.011007 12.615284 9.845101 7.518710 8.369616 6.046060 8.207284 5.642414 5.293013 4.378040 9.197761 8.147841 3.271459 3.902341 10.046389 9.093783 9.973527 5.817052 1.088531 10.898468 9.288682 12.398674 12.618320 10.569581 11.076906 13.702949 12.275365 8.103878 6.515418 5.956753 9.459024 7.560433 3.614878 10.886332 9.303100 5.968275 6.382111 6.385890 1.783908 1.783685 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:2.449,5.101,-.2147;4.8082,-2.1472,1.6391;2.4573,-.3901,-1.9141;-4.5698,-1.9245,-.8972;-5.626,-.2268,.7694;2.8278,-2.0516,-.3986;2.5323,-2.6624,.906;4.2544,-2.1419,-.7355;3.4192,-2.0388,1.9803;5.086,-1.5168,.3786;2.0393,-1.1135,-.9881;-.0743,.0776,-.3187;.6193,-1.0575,-.5472;-1.5307,.0363,-.0401;.5905,1.41,-.2822;-2.3503,-.9442,-.6351;-2.1185,.9533,.8335;-3.706,-1.0125,-.3506;1.727,1.6214,.5087;.0817,2.4781,-1.0336;-4.2847,-.0864,.5507;-3.4811,.8885,1.1324;2.36,2.8615,.5396;.7076,3.7218,-1.0253;1.8346,3.8811,-.2357;-4.0387,-2.8915,-1.8149;-6.2655,.6974,1.6632;2.7327,-3.7351,.8364;1.4876,-2.5217,1.1736;4.4432,-1.6393,-1.6808;4.5131,-3.1994,-.8382;3.1562,-.9814,2.1134;3.2865,-2.5622,2.9281;6.1503,-1.6571,.1859;4.8702,-.4428,.4505;.1225,-2.0153,-.4418;-1.9176,-1.6376,-1.342;-1.5164,1.7196,1.3049;2.1193,.8113,1.1114;-.8042,2.3342,-1.6403;-3.9064,1.6042,1.8223;3.2359,3.0377,1.1515;.333,4.5507,-1.6129;-4.8852,-3.5087,-2.111;-3.2803,-3.5147,-1.3324;-3.6134,-2.4039,-2.6966;-6.1784,1.7229,1.2935;-5.8417,.626,2.6688;-7.3135,.4037,1.6859; 0.2304801 0.1102289 0.0847698 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= 1.09D-06 NBF= 726 NBsUse= 722 1.00D-06 EigRej= 5.09D-07 NBFU= 722 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 744 744 744 744 744 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1269.35282392999 -1269.35282393000 -0.000000000010 -1269.35282393 2 1.264118732341e+03 -7.826209166685e+03 2.862245917966e+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. PT840S 2023-01-19T10:54:31.000 -24.69622 -19.16312 -19.16125 -19.13602 -19.09747 -14.35100 -10.28343 -10.26454 -10.24225 -10.24101 -10.21749 -10.21693 -10.21563 -10.21510 -10.20540 -10.20402 -10.20097 -10.19233 -10.18871 -10.18637 -10.18589 -10.18499 -10.18473 -10.17856 -10.17784 -10.17734 -10.17572 -1.23179 -1.08241 -1.06155 -1.04944 -1.03910 -0.94169 -0.88246 -0.86443 -0.82015 -0.78184 -0.76789 -0.76386 -0.75893 -0.75022 -0.72389 -0.70489 -0.69845 -0.66547 -0.64509 -0.63181 -0.62210 -0.60897 -0.60437 -0.57303 -0.55285 -0.54687 -0.53905 -0.52602 -0.50968 -0.50147 -0.50076 -0.48675 -0.48136 -0.47791 -0.47747 -0.47683 -0.46989 -0.46657 -0.46059 -0.46025 -0.45127 -0.44423 -0.43893 -0.43617 -0.42788 -0.42235 -0.41580 -0.41130 -0.40227 -0.39944 -0.39250 -0.38598 -0.37747 -0.37359 -0.36976 -0.36432 -0.35961 -0.35417 -0.34456 -0.34045 -0.33450 -0.33249 -0.32950 -0.29683 -0.29021 -0.27346 -0.27026 -0.25269 -0.24541 -0.24287 -0.21356 -0.06021 -0.02901 -0.01837 -0.00668 0.00395 0.00760 0.01326 0.01518 0.02102 0.02321 0.02567 0.02868 0.03000 0.03443 0.04071 0.04426 0.04739 0.04829 0.04906 0.05393 0.05819 0.06145 0.06349 0.06490 0.07036 0.07302 0.07845 0.08096 0.08378 0.08604 0.08705 0.09193 0.09533 0.09874 0.10147 0.10554 0.11013 0.11254 0.11836 0.12065 0.12271 0.12345 0.12858 0.13074 0.13323 0.13741 0.13800 0.14011 0.14072 0.14578 0.14898 0.14937 0.15205 0.15771 0.15892 0.16153 0.16346 0.16392 0.16633 0.16876 0.17198 0.17468 0.17690 0.17906 0.18334 0.18462 0.18766 0.18870 0.19334 0.19486 0.19794 0.20211 0.20257 0.20393 0.20791 0.20903 0.21026 0.21420 0.21546 0.21675 0.21938 0.22096 0.22411 0.22673 0.22767 0.23170 0.23456 0.23917 0.24082 0.24332 0.24388 0.24495 0.24862 0.25152 0.25215 0.25567 0.25964 0.26224 0.26392 0.26594 0.26902 0.27147 0.27537 0.27711 0.28213 0.28451 0.28539 0.28797 0.28991 0.29642 0.29887 0.30228 0.30281 0.30582 0.31036 0.31192 0.31789 0.32087 0.32213 0.32371 0.32544 0.32634 0.33083 0.33237 0.33423 0.33664 0.33711 0.34257 0.34499 0.35134 0.35221 0.35240 0.35786 0.35961 0.36285 0.36607 0.36900 0.37252 0.37609 0.37849 0.38328 0.38921 0.39253 0.39525 0.40432 0.40602 0.42032 0.42074 0.42527 0.43080 0.43507 0.44106 0.44522 0.45003 0.45261 0.46110 0.46990 0.47598 0.48248 0.49441 0.50121 0.50456 0.51008 0.51851 0.52134 0.53135 0.53296 0.54005 0.54667 0.55305 0.55464 0.56222 0.56737 0.57297 0.57377 0.58017 0.58283 0.58612 0.59664 0.60351 0.60960 0.61511 0.61699 0.62014 0.62732 0.62997 0.63601 0.64067 0.64425 0.64853 0.65322 0.65429 0.65864 0.65898 0.66294 0.66790 0.67122 0.67857 0.68533 0.68663 0.69025 0.69185 0.69798 0.70182 0.70634 0.70704 0.71011 0.71301 0.71892 0.72198 0.72782 0.73013 0.73490 0.73919 0.74237 0.74866 0.75112 0.75360 0.75510 0.75754 0.76208 0.76732 0.77389 0.77994 0.78502 0.78834 0.79711 0.80151 0.80671 0.81815 0.81876 0.82345 0.84291 0.85532 0.85597 0.86897 0.87704 0.88116 0.88727 0.89201 0.90680 0.90749 0.91386 0.92411 0.92721 0.93515 0.93824 0.94454 0.95207 0.95488 0.96178 0.97192 0.97959 0.98429 0.98611 1.00087 1.00320 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1.92761 1.92960 1.93587 1.94927 1.95898 1.97010 1.97683 1.97895 1.98926 1.99113 1.99928 2.00642 2.01120 2.03197 2.03346 2.03944 2.04646 2.05542 2.07376 2.07707 2.08582 2.09290 2.10228 2.10541 2.10866 2.12571 2.12676 2.13150 2.13831 2.14988 2.16068 2.17910 2.18397 2.19638 2.20378 2.21163 2.21891 2.22647 2.23965 2.25795 2.26991 2.27804 2.28839 2.30840 2.32243 2.33565 2.34336 2.36209 2.37247 2.39570 2.40425 2.42072 2.44438 2.44873 2.45689 2.46267 2.47151 2.47556 2.48188 2.48586 2.50575 2.51055 2.52530 2.53461 2.54448 2.54941 2.55599 2.55688 2.56960 2.57191 2.59262 2.60794 2.61173 2.62715 2.63389 2.64884 2.66177 2.67079 2.68008 2.69212 2.70159 2.70848 2.71218 2.72517 2.72770 2.74172 2.74568 2.75387 2.75903 2.77562 2.78461 2.79635 2.80037 2.80980 2.81163 2.81388 2.81920 2.82196 2.83359 2.83857 2.84146 2.85180 2.86249 2.87727 2.88249 2.89596 2.89895 2.90883 2.91802 2.91829 2.92052 2.93036 2.93386 2.94580 2.95554 2.95701 2.96612 2.98570 2.99793 3.00340 3.02609 3.03388 3.03790 3.04738 3.05645 3.07625 3.11085 3.11631 3.12031 3.13282 3.15132 3.16284 3.17327 3.17632 3.19189 3.19498 3.20666 3.21969 3.23526 3.25191 3.26556 3.26916 3.31348 3.32476 3.33942 3.36416 3.37067 3.38016 3.40522 3.41103 3.43392 3.46310 3.49411 3.52978 3.53747 3.56637 3.60770 3.61466 3.63463 3.64164 3.68631 3.70544 3.73245 3.73791 3.78211 3.78567 3.79005 3.79084 3.83122 3.83844 3.84051 3.84655 3.85291 3.85720 3.88334 3.94619 3.96699 3.99920 4.02829 4.03246 4.05892 4.07337 4.10481 4.11126 4.13454 4.14268 4.16577 4.17423 4.19727 4.20265 4.23030 4.26659 4.30606 4.43667 4.47684 4.84428 4.85282 4.86083 4.86222 4.99347 5.00802 5.05591 5.10023 5.15018 5.27815 5.31843 5.37875 5.49364 5.63570 5.69729 5.79729 5.85837 6.32856 6.43755 6.72110 23.56937 23.65331 23.79127 23.82889 23.87821 23.89621 23.91264 23.91915 23.92952 23.93403 23.93972 23.94576 23.95647 23.98308 24.04201 24.05228 24.09788 24.10338 24.17320 24.18275 24.22643 35.56453 49.92525 49.92658 50.00775 50.03158 66.79217 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 -0.209373 -0.277457 -0.446677 -0.286605 -0.286392 0.156100 -0.180597 -0.063982 -0.323059 -0.321803 -0.576853 0.853017 0.145612 0.820371 1.412129 0.357534 -0.879729 -1.176188 -0.943196 -0.968710 -0.124125 0.070035 0.013263 0.051501 -0.345259 -0.256378 -0.236797 0.186558 0.211617 0.189269 0.184324 0.171242 0.190749 0.190320 0.176709 0.195656 0.181326 0.175767 0.192513 0.174780 0.173740 0.175176 0.176309 0.184349 0.175823 0.175401 0.180044 0.179170 0.182776 -0.00000 -3.0332 -3.5795 4.0788 6.2169 -162.1276 -153.0225 -159.3483 -17.0224 -0.2251 9.7419 -3.9615 5.1436 -1.1822 -17.0224 -0.2251 9.7419 -32.0350 -111.7913 23.6764 -65.6582 55.1348 32.1659 -69.7998 2.5011 -27.6873 -8.0875 -10382.2196 -4708.0362 -1267.4610 -289.7697 -670.4491 -149.4553 17.3372 39.9888 12.2124 -2561.1095 -1939.3160 -871.9234 354.5917 45.4433 65.0005 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2023-01-19T00:00:00.000 0 Wavefunction flumorph_ECONF12 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1269.3528239 RMSD=3.026e-10 Dipole=-1.2781942,-1.6225311,1.3100146 Quadrupole=-3.3717706,1.9496589,1.4221117,-12.607529,-2.2213283,7.2257486 PG=C01 [X(C21H22F1N1O4)] 0 2.5323512444 4.9679906696 0.7163219646 0 4.6935604994 -2.53814101 1.4418990864 0 2.5115311837 -0.1720380478 -1.8566100121 0 -4.5747950983 -1.6877699017 -1.3515633539 0 -5.6649249603 -0.2598217745 0.532044257 0 2.79487416 -2.0662031607 -0.621038774 0 2.4390106359 -2.874124572 0.5550368589 0 4.2315636761 -2.1335663816 -0.9178096273 0 3.2945283939 -2.454404465 1.7473030676 0 5.0304320826 -1.7176519499 0.3119182427 0 2.0458318802 -1.0266041434 -1.0765168149 0 -0.0710759833 0.0884460426 -0.2960692046 0 0.6110979926 -1.0101444539 -0.6825966974 0 -1.5376272968 0.0362139913 -0.0793096834 0 0.6146378222 1.3814038349 -0.0189471372 0 -2.3505475522 -0.8150842143 -0.8549793773 0 -2.1427617728 0.8122683323 0.9112645033 0 -3.7170909517 -0.8972674146 -0.6332328692 0 1.7233455279 1.4347794384 0.8352845587 0 0.1534881282 2.5690588391 -0.6029904251 0 -4.3140185824 -0.1169228474 0.3864139026 0 -3.5167325056 0.7313289179 1.1475644158 0 2.3758627556 2.6383107344 1.0906937099 0 0.7998512882 3.779894995 -0.3695533112 0 1.898268607 3.7823732091 0.474569764 0 -4.02560677 -2.5046997164 -2.3957402845 0 -6.3223683935 0.5211451831 1.5419134629 0 2.6234379377 -3.9255371493 0.3180835 0 1.3873844428 -2.7545586286 0.80512794 0 4.4651632322 -1.4884045658 -1.761056775 0 4.4758577482 -3.1660155426 -1.1828985428 0 3.0448825937 -1.4269839137 2.042064959 0 3.1164832139 -3.1218424321 2.591532331 0 6.0987770058 -1.8493705899 0.1364175135 0 4.8304869271 -0.664931617 0.5507896883 0 0.0942782229 -1.960541662 -0.7526146136 0 -1.9029591865 -1.3940277542 -1.6500921536 0 -1.5460779253 1.4774409526 1.5224349876 0 2.0781899478 0.5284907582 1.3108548802 0 -0.7108190441 2.5463526632 -1.2557562745 0 -3.9559065965 1.3349145012 1.9298032291 0 3.2305390403 2.6921267026 1.753566942 0 0.4624321928 4.7019018056 -0.8264762523 0 -4.8705820586 -3.0455956655 -2.8183599295 0 -3.2970693451 -3.2155493095 -1.9953359018 0 -3.5583867936 -1.8900582118 -3.1704232692 0 -6.2035188776 1.5908162592 1.3481033294 0 -5.9387606804 0.2773154681 2.5365079892 0 -7.3752922906 0.2521563248 1.4794953796 Gaussian 16 19-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C21H22FNO4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:2.5324,4.968,.7163;4.6936,-2.5381,1.4419;2.5115,-.172,-1.8566;-4.5748,-1.6878,-1.3516;-5.6649,-.2598,.532;2.7949,-2.0662,-.621;2.439,-2.8741,.555;4.2316,-2.1336,-.9178;3.2945,-2.4544,1.7473;5.0304,-1.7177,.3119;2.0458,-1.0266,-1.0765;-.0711,.0884,-.2961;.6111,-1.0101,-.6826;-1.5376,.0362,-.0793;.6146,1.3814,-.0189;-2.3505,-.8151,-.855;-2.1428,.8123,.9113;-3.7171,-.8973,-.6332;1.7233,1.4348,.8353;.1535,2.5691,-.603;-4.314,-.1169,.3864;-3.5167,.7313,1.1476;2.3759,2.6383,1.0907;.7999,3.7799,-.3696;1.8983,3.7824,.4746;-4.0256,-2.5047,-2.3957;-6.3224,.5211,1.5419;2.6234,-3.9255,.3181;1.3874,-2.7546,.8051;4.4652,-1.4884,-1.7611;4.4759,-3.166,-1.1829;3.0449,-1.427,2.0421;3.1165,-3.1218,2.5915;6.0988,-1.8494,.1364;4.8305,-.6649,.5508;.0943,-1.9605,-.7526;-1.903,-1.394,-1.6501;-1.5461,1.4774,1.5224;2.0782,.5285,1.3109;-.7108,2.5464,-1.2558;-3.9559,1.3349,1.9298;3.2305,2.6921,1.7536;.4624,4.7019,-.8265;-4.8706,-3.0456,-2.8184;-3.2971,-3.2155,-1.9953;-3.5584,-1.8901,-3.1704;-6.2035,1.5908,1.3481;-5.9388,.2773,2.5365;-7.3753,.2522,1.4795; oldchk=/home/apulgar/almacen/pesticidas/H/flumorph_E/gaussian/water/CONF12/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum flumorph_E CONF12 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 2430.5283006153 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 -0.0525576669 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.844699 0.000000 5.748070 4.608672 0.000000 9.954237 9.717457 7.264195 0.000000 9.724162 10.645036 8.518674 2.602959 0.000000 7.165008 2.843140 2.279206 7.415450 8.727016 0.000000 7.844329 2.445895 3.622509 7.364512 8.515215 1.470554 0.000000 7.482635 2.438308 2.772625 8.828297 10.176123 1.468566 2.435354 0.000000 7.532316 1.434425 4.337104 8.492170 9.304023 2.451407 1.526294 2.843202 0.000000 7.148550 1.436503 3.665556 9.748254 10.796499 2.447369 2.848157 1.524272 2.369915 0.000000 6.275838 3.954444 1.247279 6.659241 7.913987 1.359886 2.495974 2.455194 3.401737 3.363501 0.000000 5.622519 5.711502 3.028696 4.955048 5.665528 3.600248 3.975140 4.882275 4.687084 5.445826 2.516691 0.000000 6.433217 4.849202 2.385870 5.272588 6.436366 2.426505 2.889191 3.798049 3.897576 4.584773 1.487920 1.349691 0.000000 6.443615 6.911518 4.426946 3.716872 4.182819 4.846050 4.968512 6.220498 5.734930 6.809443 3.868486 1.483403 2.464922 0.000000 4.133020 5.842475 3.064048 6.174618 6.513841 4.123341 4.665546 5.122999 5.001488 5.404892 2.994206 1.489544 2.481924 2.538784 0.000000 7.730177 7.606841 5.005655 2.440380 3.635553 5.300509 5.400709 6.713161 6.428540 7.526961 4.407037 2.514903 2.973064 1.409685 3.783627 0.000000 6.258172 7.631652 5.503856 4.157567 3.701192 5.917246 5.891437 7.256410 6.397987 7.629838 4.987689 2.504687 3.666787 1.396311 2.965208 2.410616 0.000000 8.676294 8.816898 6.388923 1.369872 2.357597 6.616060 6.574005 8.049256 7.566666 8.836600 5.781393 3.791930 4.329942 2.434806 4.932906 1.386855 2.790430 0.000000 3.626600 4.997425 3.232552 7.362010 7.586183 3.940296 4.376913 4.700807 4.292569 4.598756 3.133272 2.512474 3.085241 3.664207 1.400640 4.951311 3.916641 6.098634 0.000000 3.626906 7.132834 3.826949 6.406061 6.568470 5.335063 6.016052 6.232535 6.373790 6.557250 4.090719 2.509595 3.609216 3.090213 1.401531 4.217359 3.263747 5.195933 2.412401 0.000000 8.534516 9.386843 7.184868 2.357144 1.366227 7.439826 7.296163 8.876645 8.075012 9.480857 6.589035 4.302386 5.118340 2.819344 5.167297 2.425635 2.419343 1.415959 6.249722 5.305849 0.000000 7.397749 8.842227 6.795668 3.635543 2.444581 7.126747 6.987221 8.515250 7.543332 8.930276 6.243316 3.790768 4.839546 2.430075 4.341839 2.785958 1.396490 2.421510 5.296299 4.462310 1.390880 0.000000 2.364752 5.682492 4.074686 8.543491 8.565368 5.023749 5.538760 5.499866 5.216400 5.160198 4.270518 3.796371 4.423819 4.843059 2.431672 6.168512 4.876945 7.252332 1.392659 2.795051 7.269239 6.193746 0.000000 2.364794 7.639366 4.556200 7.729588 7.676296 6.182251 6.915033 6.859028 7.040666 6.970311 5.015446 3.793509 4.803967 4.423030 2.431047 5.592360 4.371072 6.507545 2.793572 1.392265 6.473665 5.498027 2.432971 0.000000 1.366087 6.978415 4.631183 8.669359 8.575811 6.017483 6.678910 6.510094 6.516655 6.331444 5.055087 4.256442 5.095495 5.113303 2.766933 6.399746 5.034099 7.393140 2.381577 2.382756 7.335175 6.251722 1.384407 1.385305 0.000000 10.417910 9.526409 6.961763 1.435022 4.037173 7.061218 7.115816 8.396599 8.411404 9.484867 6.386508 5.174103 5.164067 4.244071 6.502524 2.834531 5.048135 2.405297 7.681762 6.813355 3.677641 4.825541 8.921020 8.178423 9.102652 0.000000 9.942942 11.433281 9.490429 4.038010 1.435959 9.720949 9.447939 11.157205 10.068803 11.636631 8.903846 6.530242 7.440850 5.075162 7.162289 4.827625 4.236931 3.678400 8.128196 7.122589 2.403285 2.841000 8.963549 8.062206 8.908070 5.471377 0.000000 8.902906 2.733722 4.339421 7.720744 9.065330 2.090087 1.093448 2.706411 2.158069 3.266254 3.268387 4.873361 3.681085 5.759154 5.684408 5.982602 6.746505 7.090679 5.459914 7.009194 7.914450 7.750880 6.613798 7.948081 7.743529 7.320752 10.064700 0.000000 7.807471 3.373887 3.875302 6.429381 7.485543 2.118682 1.087547 3.382824 2.148252 3.819716 2.638175 3.379707 2.420522 4.138398 4.287473 4.526550 5.019507 5.619082 4.202896 5.643244 6.295907 6.026528 5.490144 6.665145 6.565192 6.293525 8.409125 1.770941 0.000000 7.180404 3.378319 2.357675 9.051424 10.458796 2.103178 3.374878 1.087138 3.822582 2.160858 2.556368 5.020967 4.030587 6.417650 5.108551 6.908564 7.489931 8.280744 4.775307 6.032799 9.141478 8.780544 5.433915 6.567022 6.274398 8.574897 11.459439 3.695185 4.202520 0.000000 8.575915 2.707616 3.643675 9.172130 10.687491 2.085900 2.693393 1.093573 3.238520 2.154016 3.239355 5.661501 4.453588 6.901752 6.078061 7.227324 8.001149 8.519023 5.728586 7.204877 9.435128 9.192489 6.577948 7.900647 7.594160 8.612968 11.731217 2.502255 3.695973 1.774475 0.000000 6.551029 2.076778 4.130257 8.345311 8.916455 2.750132 2.161608 3.266241 1.097634 2.649585 3.299085 4.180024 3.677070 5.257430 4.247458 6.154507 5.762345 7.291235 3.375273 5.596860 7.655773 6.965145 4.228394 6.161790 5.559601 8.417090 9.580749 3.064718 2.457594 4.060136 3.933486 0.000000 8.324844 2.037041 5.371525 8.761297 9.462863 3.396825 2.160474 3.812555 1.090824 3.291138 4.357855 5.367004 4.632078 6.226352 5.775211 6.862070 6.779394 7.876902 5.078193 7.167334 8.312908 7.805865 5.998366 7.859312 7.323508 8.732881 10.171774 2.461217 2.513150 4.840670 4.012004 1.783139 0.000000 7.715705 2.037970 4.433276 10.778003 11.877200 3.396547 3.823513 2.163018 3.290111 1.090647 4.309817 6.481455 5.611569 7.868713 6.366932 8.569930 8.695267 9.891922 5.515293 7.444172 10.558891 10.007020 5.908470 7.747467 7.033858 10.456789 12.723192 4.052339 4.843940 2.529703 2.471440 3.624386 4.067044 0.000000 6.085938 2.078879 3.378768 9.650102 10.503244 2.735044 3.255720 2.161569 2.644433 1.097842 3.245495 5.030911 4.409496 6.437508 4.720749 7.318879 7.137104 8.632322 3.760858 5.802088 9.162386 8.484206 4.150673 6.070382 5.327498 9.513001 11.259453 3.944207 4.035614 2.481170 3.063798 2.448062 3.624755 1.784141 0.000000 7.490430 5.128636 3.203227 4.715230 6.140946 2.705863 2.835905 4.144196 4.090854 5.055476 2.187627 2.105737 1.084094 2.665237 3.460873 2.701800 3.932088 3.958704 4.086990 4.532458 4.912168 4.888379 5.454618 5.796308 6.143406 4.468716 7.252378 3.377018 2.174661 4.510488 4.564707 4.098900 4.654639 6.070975 5.080270 0.000000 8.108463 7.374515 4.585154 2.704461 4.494500 4.855966 5.089792 6.222180 6.299252 7.212914 4.007111 2.717886 2.721010 2.155555 4.086802 1.080609 3.389070 2.138188 5.227746 4.586006 3.404638 3.866302 6.486908 5.976156 6.764514 2.509027 5.778232 5.547119 4.324987 6.369788 6.636830 6.173674 6.794963 8.211378 7.121430 2.261716 0.000000 5.428383 7.420544 5.531990 5.239423 4.578630 5.999647 5.979374 7.237079 6.240308 7.411103 5.091818 2.722480 3.962784 2.154714 2.655894 3.399256 1.082597 3.872911 3.341126 2.932164 3.390285 2.140255 4.112862 3.792664 4.274840 6.112087 4.871122 6.930187 5.198995 7.464086 8.071197 5.457345 6.635952 8.451777 6.796649 4.436930 4.293906 0.000000 4.502099 4.032563 3.272821 7.500833 7.822008 3.313350 3.504175 4.085402 3.250789 3.841714 2.849370 2.719410 2.914379 3.905000 2.153560 5.109770 4.249310 6.276746 1.083255 3.395762 6.490877 5.600979 2.142060 3.876796 3.364446 7.758571 8.403739 4.595787 3.392843 4.382026 5.061323 2.300662 4.005386 4.816497 3.094688 3.793296 5.320980 3.752411 0.000000 4.502397 7.895362 4.258429 5.733000 5.967748 5.828244 6.525486 6.814910 7.075927 7.321291 4.516334 2.715065 3.837271 2.892825 2.154910 3.761461 3.123057 4.613429 3.396057 1.083349 4.772086 4.116238 3.878387 2.142220 3.365875 6.148212 6.589227 7.448463 6.062125 6.582202 7.716092 6.385008 7.847185 8.223815 6.654474 4.605804 4.135613 3.091695 4.293930 0.000000 7.534538 9.489567 7.644317 4.504110 2.723538 7.977934 7.778236 9.336698 8.182973 9.627564 7.115869 4.647591 5.760336 3.401651 4.968870 3.867129 2.144312 3.407172 5.784622 4.982497 2.148983 1.081243 6.518761 5.820842 6.509925 5.784274 2.532355 8.576582 6.821982 9.618108 10.051962 7.526735 8.385658 10.698251 9.116017 5.870212 4.947461 2.448170 6.119129 4.705950 0.000000 2.596709 5.439970 4.664096 9.473572 9.451740 5.335753 5.748578 5.605856 5.146933 4.976355 4.820982 4.677694 5.148124 5.757492 3.420927 7.088975 5.754624 8.176193 2.166979 3.877725 8.165796 7.052492 1.082944 3.405748 2.144625 9.842531 9.798775 6.798725 5.827790 5.599439 6.670193 4.133373 5.875154 5.609560 3.908497 6.145275 7.391506 4.934061 2.491028 4.961006 7.315606 0.000000 2.595302 8.687128 5.386583 8.153360 8.000549 7.161685 7.950573 7.806300 8.115284 7.960731 5.948567 4.674392 5.715792 5.130998 3.420669 6.192802 4.993599 6.989739 3.876266 2.166659 6.892507 5.957855 3.405167 1.082925 2.144733 8.633666 8.313935 8.967311 7.688724 7.430692 8.839612 7.242984 8.940791 8.695672 7.055471 6.673016 6.590431 4.466391 4.959457 2.491424 6.201242 4.284651 0.000000 11.467997 10.482373 7.979843 2.020563 4.429077 8.034093 8.052289 9.343069 9.373570 10.468627 7.412633 6.262542 6.225220 5.301748 7.584370 3.896231 6.019486 3.274238 8.769422 7.853247 4.376924 5.641509 10.004922 9.205313 10.162770 1.088650 5.817328 8.171408 7.237162 9.523596 9.489213 9.428585 9.647070 11.423156 10.541796 5.485844 3.591561 7.095963 8.837983 7.142496 6.524611 10.929416 9.614175 0.000000 10.406996 8.724886 6.559119 2.093116 4.553100 6.349918 6.286779 7.681931 7.618126 8.770085 5.846563 4.920460 4.675561 4.164223 6.351342 2.821090 5.099418 2.721429 7.405575 6.877984 4.038366 5.050141 8.716273 8.268263 9.058857 1.093800 5.968874 6.395967 5.477154 7.955512 7.815427 7.727867 7.885544 9.731020 8.890758 3.823694 2.319629 6.120853 7.337721 6.358866 6.045453 9.568938 8.842291 1.783871 0.000000 9.961763 9.475662 6.443726 2.093384 4.561079 6.847942 7.128549 8.112761 8.453695 9.269533 6.044606 4.933328 4.934383 4.165210 6.168339 2.824133 5.095757 2.729131 7.415992 6.344561 4.045501 5.051576 8.595264 7.680331 8.673958 1.093715 5.971567 7.384295 6.404141 8.156286 8.374211 8.425416 8.903444 10.207726 9.258594 4.380951 2.301715 6.116564 7.596198 5.608595 6.047378 9.556757 8.069387 1.783556 1.790543 0.000000 9.387219 11.653473 9.451452 4.548634 2.093059 9.910721 9.760019 11.309126 10.331315 11.756755 8.987851 6.524360 7.571509 5.121019 6.957007 5.048497 4.157729 4.037150 7.944968 6.721255 2.722394 2.828030 8.646924 7.535888 8.438302 5.960949 1.093565 10.459745 8.763499 11.531230 11.961710 9.753032 10.517495 12.831584 11.290411 7.529104 6.032685 4.662081 8.349648 6.153283 2.335727 9.506773 7.670890 6.374359 6.536603 6.287312 0.000000 9.852677 11.053109 9.534613 4.564982 2.093174 9.578025 9.167598 11.008186 9.661199 11.368900 8.860467 6.518350 7.410859 5.125486 7.120140 5.056758 4.163796 4.045086 7.933584 7.226620 2.723622 2.828695 8.763426 8.131553 8.829272 5.977193 1.093538 9.792682 8.115562 11.394229 11.582521 9.157235 9.672370 12.457349 10.991251 7.226610 6.050513 4.665223 8.113989 6.845522 2.327728 9.514219 8.477140 6.391976 6.302083 6.552309 1.791002 0.000000 10.999224 12.387267 10.443123 4.429559 2.021173 10.640457 10.341605 12.089576 11.011007 12.615284 9.845101 7.518710 8.369616 6.046060 8.207284 5.642414 5.293013 4.378040 9.197761 8.147841 3.271459 3.902341 10.046389 9.093783 9.973527 5.817052 1.088531 10.898468 9.288682 12.398674 12.618320 10.569581 11.076906 13.702949 12.275365 8.103878 6.515418 5.956753 9.459024 7.560433 3.614878 10.886332 9.303100 5.968275 6.382111 6.385890 1.783908 1.783685 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:2.449,5.101,-.2147;4.8082,-2.1472,1.6391;2.4573,-.3901,-1.9141;-4.5698,-1.9245,-.8972;-5.626,-.2268,.7694;2.8278,-2.0516,-.3986;2.5323,-2.6624,.906;4.2544,-2.1419,-.7355;3.4192,-2.0388,1.9803;5.086,-1.5168,.3786;2.0393,-1.1135,-.9881;-.0743,.0776,-.3187;.6193,-1.0575,-.5472;-1.5307,.0363,-.0401;.5905,1.41,-.2822;-2.3503,-.9442,-.6351;-2.1185,.9533,.8335;-3.706,-1.0125,-.3506;1.727,1.6214,.5087;.0817,2.4781,-1.0336;-4.2847,-.0864,.5507;-3.4811,.8885,1.1324;2.36,2.8615,.5396;.7076,3.7218,-1.0253;1.8346,3.8811,-.2357;-4.0387,-2.8915,-1.8149;-6.2655,.6974,1.6632;2.7327,-3.7351,.8364;1.4876,-2.5217,1.1736;4.4432,-1.6393,-1.6808;4.5131,-3.1994,-.8382;3.1562,-.9814,2.1134;3.2865,-2.5622,2.9281;6.1503,-1.6571,.1859;4.8702,-.4428,.4505;.1225,-2.0153,-.4418;-1.9176,-1.6376,-1.342;-1.5164,1.7196,1.3049;2.1193,.8113,1.1114;-.8042,2.3342,-1.6403;-3.9064,1.6042,1.8223;3.2359,3.0377,1.1515;.333,4.5507,-1.6129;-4.8852,-3.5087,-2.111;-3.2803,-3.5147,-1.3324;-3.6134,-2.4039,-2.6966;-6.1784,1.7229,1.2935;-5.8417,.626,2.6688;-7.3135,.4037,1.6859; 0.2304801 0.1102289 0.0847698 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= 1.09D-06 NBF= 726 NBsUse= 722 1.00D-06 EigRej= 5.09D-07 NBFU= 722 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 744 744 744 744 744 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1269.35282392999 -1269.35282393 1 1.264118732367e+03 -7.826209166674e+03 2.862245917929e+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 3.7040 334.73 0.4220 0.000 98 99 0.69799 -1269.21670341 2 Singlet-A 4.3163 287.25 0.0899 0.000 95 99 0.14407 96 99 -0.16707 97 99 0.60503 98 100 0.23827 98 102 -0.13134 3 Singlet-A 4.3953 282.08 0.0351 0.000 95 99 0.31848 96 99 -0.13046 97 99 -0.32222 98 100 0.50223 4 Singlet-A 4.4128 280.96 0.0066 0.000 96 99 0.63857 98 100 0.24437 5 Singlet-A 4.5061 275.15 0.1198 0.000 93 99 0.18853 95 99 0.54938 96 99 0.16549 98 100 -0.32552 6 Singlet-A 4.7085 263.32 0.1353 0.000 93 99 0.19150 98 101 0.65456 98 102 0.10895 7 Singlet-A 4.8400 256.17 0.0578 0.000 91 99 0.11574 93 99 0.54797 95 99 -0.17038 98 101 -0.20673 98 102 0.25740 8 Singlet-A 4.9191 252.05 0.0152 0.000 93 99 -0.10113 94 99 0.58509 95 100 -0.21730 96 100 -0.16970 97 100 0.18292 98 100 -0.11353 9 Singlet-A 5.0298 246.50 0.0491 0.000 91 99 -0.12515 93 99 -0.21319 95 99 0.17667 95 101 -0.11069 96 101 0.10032 97 101 -0.16363 98 102 0.55570 10 Singlet-A 5.2316 236.99 0.0048 0.000 97 100 -0.11992 98 103 0.60982 98 104 0.19190 98 105 -0.22162 PT24683.200S 2023-01-19T11:46:05.000 -24.69622 -19.16312 -19.16125 -19.13602 -19.09747 -14.35100 -10.28343 -10.26454 -10.24225 -10.24101 -10.21749 -10.21693 -10.21563 -10.21510 -10.20540 -10.20402 -10.20097 -10.19233 -10.18871 -10.18637 -10.18589 -10.18499 -10.18473 -10.17856 -10.17784 -10.17734 -10.17572 -1.23179 -1.08241 -1.06155 -1.04944 -1.03910 -0.94169 -0.88246 -0.86443 -0.82015 -0.78184 -0.76789 -0.76386 -0.75893 -0.75022 -0.72389 -0.70489 -0.69845 -0.66547 -0.64509 -0.63181 -0.62210 -0.60897 -0.60437 -0.57303 -0.55285 -0.54687 -0.53905 -0.52602 -0.50968 -0.50147 -0.50076 -0.48675 -0.48136 -0.47791 -0.47747 -0.47683 -0.46989 -0.46657 -0.46059 -0.46025 -0.45127 -0.44423 -0.43893 -0.43617 -0.42788 -0.42235 -0.41580 -0.41130 -0.40227 -0.39944 -0.39250 -0.38598 -0.37747 -0.37359 -0.36976 -0.36432 -0.35961 -0.35417 -0.34456 -0.34045 -0.33450 -0.33249 -0.32950 -0.29683 -0.29021 -0.27346 -0.27026 -0.25269 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35.56453 49.92525 49.92658 50.00775 50.03158 66.79217 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 -0.209373 -0.277457 -0.446677 -0.286605 -0.286392 0.156100 -0.180597 -0.063982 -0.323059 -0.321803 -0.576853 0.853017 0.145612 0.820371 1.412129 0.357534 -0.879729 -1.176188 -0.943196 -0.968710 -0.124125 0.070035 0.013263 0.051501 -0.345259 -0.256378 -0.236797 0.186558 0.211617 0.189269 0.184324 0.171242 0.190749 0.190320 0.176709 0.195656 0.181326 0.175767 0.192513 0.174780 0.173740 0.175176 0.176309 0.184349 0.175823 0.175401 0.180044 0.179170 0.182776 -0.00000 -3.0332 -3.5795 4.0788 6.2169 -162.1276 -153.0225 -159.3483 -17.0224 -0.2251 9.7419 -3.9615 5.1436 -1.1822 -17.0224 -0.2251 9.7419 -32.0350 -111.7913 23.6764 -65.6582 55.1348 32.1659 -69.7998 2.5011 -27.6873 -8.0875 -10382.2196 -4708.0362 -1267.4610 -289.7697 -670.4491 -149.4553 17.3372 39.9888 12.2124 -2561.1095 -1939.3160 -871.9234 354.5917 45.4433 65.0005 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2023-01-19T00:00:00.000 0 Electronic spectrum flumorph_E CONF12 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1269.3528239 RMSD=5.463e-09 PG=C01 [X(C21H22F1N1O4)] 0 2.5323512444 4.9679906696 0.7163219646 0 4.6935604994 -2.53814101 1.4418990864 0 2.5115311837 -0.1720380478 -1.8566100121 0 -4.5747950983 -1.6877699017 -1.3515633539 0 -5.6649249603 -0.2598217745 0.532044257 0 2.79487416 -2.0662031607 -0.621038774 0 2.4390106359 -2.874124572 0.5550368589 0 4.2315636761 -2.1335663816 -0.9178096273 0 3.2945283939 -2.454404465 1.7473030676 0 5.0304320826 -1.7176519499 0.3119182427 0 2.0458318802 -1.0266041434 -1.0765168149 0 -0.0710759833 0.0884460426 -0.2960692046 0 0.6110979926 -1.0101444539 -0.6825966974 0 -1.5376272968 0.0362139913 -0.0793096834 0 0.6146378222 1.3814038349 -0.0189471372 0 -2.3505475522 -0.8150842143 -0.8549793773 0 -2.1427617728 0.8122683323 0.9112645033 0 -3.7170909517 -0.8972674146 -0.6332328692 0 1.7233455279 1.4347794384 0.8352845587 0 0.1534881282 2.5690588391 -0.6029904251 0 -4.3140185824 -0.1169228474 0.3864139026 0 -3.5167325056 0.7313289179 1.1475644158 0 2.3758627556 2.6383107344 1.0906937099 0 0.7998512882 3.779894995 -0.3695533112 0 1.898268607 3.7823732091 0.474569764 0 -4.02560677 -2.5046997164 -2.3957402845 0 -6.3223683935 0.5211451831 1.5419134629 0 2.6234379377 -3.9255371493 0.3180835 0 1.3873844428 -2.7545586286 0.80512794 0 4.4651632322 -1.4884045658 -1.761056775 0 4.4758577482 -3.1660155426 -1.1828985428 0 3.0448825937 -1.4269839137 2.042064959 0 3.1164832139 -3.1218424321 2.591532331 0 6.0987770058 -1.8493705899 0.1364175135 0 4.8304869271 -0.664931617 0.5507896883 0 0.0942782229 -1.960541662 -0.7526146136 0 -1.9029591865 -1.3940277542 -1.6500921536 0 -1.5460779253 1.4774409526 1.5224349876 0 2.0781899478 0.5284907582 1.3108548802 0 -0.7108190441 2.5463526632 -1.2557562745 0 -3.9559065965 1.3349145012 1.9298032291 0 3.2305390403 2.6921267026 1.753566942 0 0.4624321928 4.7019018056 -0.8264762523 0 -4.8705820586 -3.0455956655 -2.8183599295 0 -3.2970693451 -3.2155493095 -1.9953359018 0 -3.5583867936 -1.8900582118 -3.1704232692 0 -6.2035188776 1.5908162592 1.3481033294 0 -5.9387606804 0.2773154681 2.5365079892 0 -7.3752922906 0.2521563248 1.4794953796 Gaussian 16 19-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C21H22FNO4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:2.5324,4.968,.7163;4.6936,-2.5381,1.4419;2.5115,-.172,-1.8566;-4.5748,-1.6878,-1.3516;-5.6649,-.2598,.532;2.7949,-2.0662,-.621;2.439,-2.8741,.555;4.2316,-2.1336,-.9178;3.2945,-2.4544,1.7473;5.0304,-1.7177,.3119;2.0458,-1.0266,-1.0765;-.0711,.0884,-.2961;.6111,-1.0101,-.6826;-1.5376,.0362,-.0793;.6146,1.3814,-.0189;-2.3505,-.8151,-.855;-2.1428,.8123,.9113;-3.7171,-.8973,-.6332;1.7233,1.4348,.8353;.1535,2.5691,-.603;-4.314,-.1169,.3864;-3.5167,.7313,1.1476;2.3759,2.6383,1.0907;.7999,3.7799,-.3696;1.8983,3.7824,.4746;-4.0256,-2.5047,-2.3957;-6.3224,.5211,1.5419;2.6234,-3.9255,.3181;1.3874,-2.7546,.8051;4.4652,-1.4884,-1.7611;4.4759,-3.166,-1.1829;3.0449,-1.427,2.0421;3.1165,-3.1218,2.5915;6.0988,-1.8494,.1364;4.8305,-.6649,.5508;.0943,-1.9605,-.7526;-1.903,-1.394,-1.6501;-1.5461,1.4774,1.5224;2.0782,.5285,1.3109;-.7108,2.5464,-1.2558;-3.9559,1.3349,1.9298;3.2305,2.6921,1.7536;.4624,4.7019,-.8265;-4.8706,-3.0456,-2.8184;-3.2971,-3.2155,-1.9953;-3.5584,-1.8901,-3.1704;-6.2035,1.5908,1.3481;-5.9388,.2773,2.5365;-7.3753,.2522,1.4795; oldchk=/home/apulgar/almacen/pesticidas/H/flumorph_E/gaussian/water/CONF12/opt- #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point flumorph_E CONF12 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 2430.5283006153 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 -0.0525576669 PCM SMD-Coulomb. 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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:2.449,5.101,-.2147;4.8082,-2.1472,1.6391;2.4573,-.3901,-1.9141;-4.5698,-1.9245,-.8972;-5.626,-.2268,.7694;2.8278,-2.0516,-.3986;2.5323,-2.6624,.906;4.2544,-2.1419,-.7355;3.4192,-2.0388,1.9803;5.086,-1.5168,.3786;2.0393,-1.1135,-.9881;-.0743,.0776,-.3187;.6193,-1.0575,-.5472;-1.5307,.0363,-.0401;.5905,1.41,-.2822;-2.3503,-.9442,-.6351;-2.1185,.9533,.8335;-3.706,-1.0125,-.3506;1.727,1.6214,.5087;.0817,2.4781,-1.0336;-4.2847,-.0864,.5507;-3.4811,.8885,1.1324;2.36,2.8615,.5396;.7076,3.7218,-1.0253;1.8346,3.8811,-.2357;-4.0387,-2.8915,-1.8149;-6.2655,.6974,1.6632;2.7327,-3.7351,.8364;1.4876,-2.5217,1.1736;4.4432,-1.6393,-1.6808;4.5131,-3.1994,-.8382;3.1562,-.9814,2.1134;3.2865,-2.5622,2.9281;6.1503,-1.6571,.1859;4.8702,-.4428,.4505;.1225,-2.0153,-.4418;-1.9176,-1.6376,-1.342;-1.5164,1.7196,1.3049;2.1193,.8113,1.1114;-.8042,2.3342,-1.6403;-3.9064,1.6042,1.8223;3.2359,3.0377,1.1515;.333,4.5507,-1.6129;-4.8852,-3.5087,-2.111;-3.2803,-3.5147,-1.3324;-3.6134,-2.4039,-2.6966;-6.1784,1.7229,1.2935;-5.8417,.626,2.6688;-7.3135,.4037,1.6859; 0.2304801 0.1102289 0.0847698 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= 1.12D-06 NBF= 1251 NBsUse= 1242 1.00D-06 EigRej= 8.26D-07 NBFU= 1242 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= 1367 1367 1367 1367 1367 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1269.35891593422 -1269.43777945422 -0.078863519996 -1269.43786243229 -0.000082978069 -1269.43814579143 -0.000283359142 -1269.43817505299 -0.000029261558 -1269.43818084012 -0.000005787136 -1269.43818128257 -0.000000442446 -1269.43818132890 -0.000000046336 -1269.43818133089 -0.000000001988 -1269.43818133131 -0.000000000425 -1269.43818133141 -0.000000000097 -1269.43818133147 -0.000000000062 -1269.43818133 12 1.263721017067e+03 -7.826357117260e+03 2.862706226414e+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. PT25161.600S 2023-01-19T12:38:36.000 -24.69610 -19.16249 -19.16061 -19.13568 -19.09615 -14.34950 -10.28029 -10.26214 -10.23973 -10.23850 -10.21540 -10.21488 -10.21351 -10.21295 -10.20333 -10.20211 -10.19890 -10.19039 -10.18668 -10.18455 -10.18401 -10.18295 -10.18266 -10.17652 -10.17574 -10.17530 -10.17374 -1.22887 -1.07922 -1.05830 -1.04609 -1.03563 -0.93896 -0.88003 -0.86185 -0.81773 -0.77985 -0.76559 -0.76168 -0.75660 -0.74798 -0.72171 -0.70289 -0.69643 -0.66344 -0.64328 -0.62989 -0.62030 -0.60710 -0.60246 -0.57120 -0.55114 -0.54509 -0.53724 -0.52405 -0.50765 -0.49961 -0.49895 -0.48502 -0.47989 -0.47687 -0.47670 -0.47619 -0.46820 -0.46506 -0.45977 -0.45897 -0.44960 -0.44260 -0.43752 -0.43448 -0.42650 -0.42060 -0.41467 -0.40962 -0.40065 -0.39796 -0.39159 -0.38461 -0.37602 -0.37293 -0.36855 -0.36287 -0.35807 -0.35262 -0.34315 -0.33967 -0.33351 -0.33193 -0.32872 -0.29592 -0.28973 -0.27255 -0.26964 -0.25174 -0.24469 -0.24208 -0.21270 -0.05943 -0.02892 -0.01778 -0.00657 0.00300 0.00751 0.01275 0.01404 0.02052 0.02254 0.02462 0.02776 0.02936 0.03368 0.04019 0.04342 0.04613 0.04745 0.04823 0.05349 0.05671 0.05995 0.06327 0.06379 0.06953 0.07152 0.07698 0.07999 0.08295 0.08492 0.08621 0.09093 0.09358 0.09684 0.10048 0.10384 0.10926 0.11396 0.11711 0.11865 0.12086 0.12188 0.12701 0.12904 0.13287 0.13545 0.13698 0.13831 0.13943 0.14461 0.14709 0.14807 0.15053 0.15550 0.15682 0.15842 0.16202 0.16259 0.16474 0.16612 0.16900 0.17148 0.17496 0.17708 0.18090 0.18279 0.18395 0.18727 0.19114 0.19306 0.19331 0.19732 0.19794 0.19916 0.20148 0.20314 0.20526 0.20906 0.21019 0.21206 0.21509 0.21688 0.21881 0.22058 0.22247 0.23016 0.23098 0.23469 0.23543 0.23731 0.23963 0.24061 0.24550 0.24649 0.24920 0.25038 0.25306 0.25637 0.25789 0.26356 0.26459 0.26612 0.26859 0.26983 0.27341 0.27414 0.27864 0.28016 0.28646 0.28722 0.29190 0.29275 0.29614 0.30042 0.30163 0.30493 0.30684 0.30881 0.31271 0.31281 0.31622 0.31814 0.32020 0.32142 0.32437 0.32856 0.33151 0.33455 0.33635 0.33911 0.34103 0.34624 0.34647 0.35104 0.35210 0.35322 0.35817 0.35982 0.36132 0.36407 0.36966 0.37092 0.37434 0.37794 0.38019 0.38180 0.38894 0.39292 0.39520 0.39859 0.40340 0.40897 0.41262 0.41396 0.41561 0.42067 0.42271 0.42621 0.42995 0.43773 0.44072 0.44194 0.44583 0.44937 0.45500 0.45870 0.45885 0.46689 0.47066 0.47299 0.47338 0.47873 0.47941 0.48056 0.48619 0.48700 0.49028 0.50038 0.50221 0.50421 0.50714 0.50863 0.51314 0.51733 0.51864 0.52183 0.52452 0.53064 0.53599 0.54060 0.54356 0.54533 0.54810 0.54968 0.55209 0.55491 0.55647 0.56163 0.56583 0.56993 0.57400 0.57423 0.57632 0.57847 0.58332 0.58649 0.58867 0.59281 0.59530 0.59997 0.60342 0.60533 0.60777 0.61379 0.61761 0.61998 0.62437 0.62726 0.62811 0.63107 0.63593 0.63886 0.64053 0.64738 0.64841 0.65005 0.65312 0.65586 0.65923 0.66221 0.66779 0.67104 0.67280 0.67847 0.67891 0.68343 0.68555 0.68970 0.69317 0.69498 0.69808 0.70378 0.70658 0.71118 0.71302 0.71459 0.71709 0.72403 0.72615 0.73239 0.73388 0.73493 0.73964 0.74447 0.74658 0.75197 0.75542 0.75552 0.76290 0.76401 0.77184 0.77493 0.78513 0.78621 0.78898 0.79650 0.80153 0.80900 0.81022 0.81624 0.81930 0.82325 0.82583 0.83307 0.83678 0.83826 0.84192 0.84284 0.84913 0.85347 0.85536 0.85951 0.86218 0.86702 0.87005 0.87457 0.87940 0.88331 0.88583 0.88912 0.89199 0.89808 0.90233 0.90546 0.91286 0.91919 0.92145 0.93320 0.93808 0.94314 0.94475 0.94989 0.95869 0.96640 0.96825 0.97301 0.97754 0.98492 0.98763 0.99675 0.99970 1.00328 1.00839 1.01340 1.02124 1.02931 1.03448 1.04268 1.04571 1.04917 1.05490 1.05805 1.06341 1.06791 1.07569 1.08244 1.08251 1.08492 1.08870 1.09319 1.09876 1.10304 1.10934 1.11182 1.11523 1.11796 1.12338 1.12403 1.12580 1.13378 1.13594 1.13912 1.14362 1.14838 1.15818 1.16066 1.16633 1.16722 1.16978 1.17405 1.17743 1.18223 1.18574 1.18946 1.19591 1.20278 1.20469 1.21093 1.21377 1.21563 1.21930 1.21982 1.22385 1.22950 1.23261 1.23663 1.24364 1.24545 1.24745 1.24953 1.25478 1.26196 1.26429 1.26602 1.27305 1.27772 1.27991 1.28122 1.28299 1.28521 1.28976 1.29469 1.29756 1.30459 1.30719 1.30890 1.31228 1.31348 1.32187 1.32546 1.32753 1.33212 1.33553 1.33736 1.34046 1.34457 1.34736 1.34885 1.35605 1.35935 1.36084 1.36389 1.36625 1.37260 1.37629 1.38222 1.38924 1.39321 1.39640 1.39925 1.40483 1.40638 1.40858 1.41165 1.41641 1.42225 1.42385 1.43054 1.43589 1.43693 1.44177 1.44583 1.44954 1.45134 1.45883 1.46166 1.46762 1.47145 1.47465 1.48036 1.48472 1.48559 1.48999 1.49481 1.49789 1.50128 1.50442 1.50949 1.51243 1.52032 1.52284 1.52910 1.53499 1.53730 1.54353 1.54655 1.55063 1.55743 1.56023 1.56540 1.56933 1.57800 1.57975 1.58210 1.58509 1.59298 1.59609 1.60671 1.61465 1.62267 1.63264 1.63548 1.64434 1.65080 1.65286 1.65869 1.66474 1.66827 1.67767 1.68153 1.68450 1.69698 1.70553 1.71231 1.71653 1.71717 1.72303 1.72875 1.73192 1.73972 1.74686 1.75344 1.76424 1.77407 1.78480 1.78835 1.79544 1.79904 1.80700 1.81714 1.82417 1.84102 1.84358 1.85339 1.86510 1.86998 1.87414 1.87949 1.89434 1.90161 1.90932 1.91582 1.92308 1.92572 1.93144 1.93933 1.94672 1.96349 1.96817 1.97090 1.97458 1.97866 1.98696 1.99349 2.00454 2.00877 2.01247 2.01575 2.02701 2.02916 2.04562 2.04865 2.05117 2.05143 2.06283 2.06749 2.07619 2.08173 2.09769 2.10176 2.10468 2.10983 2.11518 2.11935 2.12278 2.12490 2.13045 2.13917 2.14381 2.15039 2.16183 2.16517 2.17383 2.17714 2.19282 2.19988 2.21209 2.21513 2.22110 2.22433 2.23318 2.24182 2.24999 2.25398 2.26129 2.26768 2.27892 2.29375 2.29806 2.30787 2.32238 2.32966 2.33347 2.35034 2.35852 2.37924 2.39168 2.40270 2.41135 2.42261 2.42797 2.43488 2.44462 2.46033 2.47021 2.48116 2.49508 2.50544 2.52601 2.54063 2.54673 2.55902 2.57986 2.58396 2.59929 2.60477 2.62810 2.63434 2.63809 2.66826 2.67746 2.69395 2.70575 2.71878 2.72405 2.73447 2.73523 2.75238 2.76179 2.77246 2.77703 2.77966 2.78387 2.79454 2.80376 2.80991 2.82034 2.82723 2.83971 2.84206 2.84648 2.84946 2.85082 2.85535 2.85885 2.86232 2.86957 2.87296 2.87609 2.88073 2.88944 2.89744 2.90002 2.90661 2.91613 2.92158 2.92387 2.93094 2.93500 2.93689 2.94468 2.94740 2.95479 2.95880 2.96310 2.96837 2.97292 2.98178 2.98857 2.99478 2.99979 3.00790 3.01062 3.01683 3.01972 3.02823 3.03274 3.04242 3.05127 3.06153 3.06399 3.06573 3.07385 3.07935 3.08429 3.09601 3.09819 3.10697 3.11529 3.12385 3.12643 3.13510 3.14193 3.14762 3.15423 3.15739 3.16240 3.16879 3.18148 3.18521 3.19567 3.20033 3.20876 3.21853 3.22474 3.22866 3.23179 3.23961 3.24340 3.24594 3.25288 3.26169 3.26630 3.26925 3.27137 3.27954 3.28555 3.29420 3.29795 3.30289 3.31353 3.31917 3.32259 3.33155 3.34117 3.34662 3.35372 3.35655 3.36370 3.37377 3.37877 3.38070 3.38725 3.40082 3.40605 3.41105 3.41928 3.42638 3.43445 3.43740 3.44515 3.45509 3.46019 3.47193 3.47924 3.48002 3.49373 3.49758 3.50428 3.50838 3.51037 3.51665 3.52177 3.52591 3.53551 3.54524 3.55075 3.55824 3.55985 3.56912 3.58365 3.59258 3.59772 3.60369 3.60783 3.62028 3.62541 3.62589 3.64444 3.65105 3.65832 3.67043 3.68056 3.68446 3.68954 3.69781 3.70715 3.71203 3.72175 3.73012 3.73433 3.74195 3.75083 3.75514 3.76008 3.76951 3.77432 3.78558 3.79068 3.79484 3.79929 3.81908 3.83174 3.83593 3.84015 3.84473 3.86175 3.87184 3.87823 3.88939 3.89551 3.90489 3.91033 3.91868 3.92979 3.93801 3.94969 3.95543 3.96474 3.97537 3.99256 4.02059 4.03323 4.04399 4.05671 4.06520 4.07191 4.09491 4.10479 4.11537 4.12184 4.13181 4.13654 4.14063 4.15033 4.16356 4.18813 4.19463 4.20761 4.21813 4.22750 4.23449 4.24291 4.24427 4.25822 4.26347 4.26945 4.27703 4.28693 4.28901 4.29098 4.29823 4.30258 4.31873 4.32403 4.33209 4.33696 4.34510 4.34653 4.35529 4.35739 4.36019 4.37130 4.37720 4.38290 4.38686 4.39469 4.40302 4.40646 4.41099 4.41691 4.42437 4.42942 4.44224 4.45526 4.45942 4.46670 4.47822 4.48021 4.48593 4.49337 4.49639 4.49910 4.50648 4.51308 4.52087 4.53333 4.54275 4.54792 4.55710 4.56861 4.57207 4.58081 4.59301 4.59813 4.61656 4.63176 4.63998 4.64647 4.65137 4.65900 4.66204 4.66417 4.67241 4.68013 4.68546 4.69635 4.71262 4.71531 4.72585 4.73401 4.74913 4.75338 4.75760 4.78006 4.78342 4.81432 4.82023 4.83411 4.84282 4.85890 4.86815 4.87764 4.89042 4.91566 4.93391 4.94422 4.98204 5.00050 5.02050 5.03807 5.05070 5.06146 5.10471 5.11740 5.15743 5.16657 5.17262 5.17926 5.19006 5.22403 5.26294 5.27897 5.28530 5.29808 5.31631 5.32763 5.37712 5.38023 5.38615 5.40715 5.42314 5.44236 5.45873 5.46553 5.48345 5.50859 5.52005 5.53541 5.54173 5.55082 5.57650 5.60476 5.60736 5.62386 5.63710 5.64865 5.67442 5.68096 5.69410 5.70108 5.73398 5.74229 5.75640 5.78761 5.80905 5.82354 5.84173 5.84958 5.85390 5.85609 5.87482 5.87694 5.89679 5.90114 5.90643 5.92984 5.94911 5.95140 5.96656 5.97497 5.98098 5.98478 6.05758 6.07515 6.13278 6.14400 6.17351 6.24004 6.25994 6.28806 6.41098 6.44417 6.47296 6.48402 6.52068 6.53227 6.55445 6.62703 6.65768 6.66741 6.73243 6.74180 6.74576 6.75681 6.84337 6.85718 6.91307 6.91863 6.95330 7.10867 7.13241 7.14425 7.17266 7.19003 7.19989 7.23196 7.23232 7.23768 7.25617 7.26180 7.26489 7.27695 7.28110 7.28798 7.30166 7.31626 7.32036 7.33294 7.34505 7.35066 7.35235 7.35443 7.37249 7.37905 7.38707 7.41476 7.41845 7.42290 7.44813 7.45882 7.46917 7.47111 7.48301 7.49163 7.49721 7.50669 7.51237 7.52131 7.53669 7.55033 7.56350 7.57601 7.58659 7.60775 7.60981 7.62902 7.63382 7.65522 7.66805 7.68244 7.69681 7.70413 7.72279 7.73924 7.76396 7.77479 7.79925 7.83836 7.86141 7.87501 7.88965 7.91192 7.91624 7.92157 7.94534 7.95565 7.96659 7.97224 7.97878 7.98331 8.00539 8.01156 8.05072 8.06121 8.06519 8.09099 8.10411 8.11824 8.12917 8.14898 8.16973 8.21534 8.22935 8.25317 8.27461 8.29091 8.31376 8.32242 8.33361 8.34050 8.35753 8.36729 8.40532 8.43615 8.45642 8.48499 8.49867 8.53989 8.54905 8.55205 8.70917 8.76100 8.86039 8.98362 9.37622 9.39197 10.57514 10.69422 10.91284 11.24935 11.45648 14.41369 14.45115 14.45989 14.46056 14.47353 14.48417 14.48721 14.50425 14.56406 14.56596 14.56890 14.67641 14.82823 14.91236 14.91512 15.02405 15.06906 15.10230 15.12132 15.15475 19.32913 19.34552 19.38262 19.47799 19.73075 24.09122 24.18089 24.28937 24.30509 24.33853 24.34660 24.49542 24.49827 24.53852 24.92598 24.97724 25.00095 25.01256 25.13091 25.34216 25.38760 25.42205 25.42629 25.67334 25.77693 25.81492 36.14454 50.21432 50.24963 50.28248 50.44022 67.02071 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 -0.578019 -0.791910 -0.892523 -0.753688 -0.747069 -0.602614 -0.009590 0.116926 0.074738 -0.039743 0.594621 0.919458 -0.429898 0.748686 0.901732 -0.454896 -0.261223 0.225249 -0.491444 -0.421504 0.291711 -0.389415 -0.252084 -0.318064 0.059119 -0.158862 -0.163784 0.165727 0.191574 0.170072 0.166723 0.191473 0.153710 0.156915 0.184036 0.179012 0.175251 0.179317 0.233207 0.164140 0.157067 0.169152 0.169837 0.156644 0.178427 0.175100 0.174693 0.175387 0.156623 -0.00000 -3.1193 -3.5808 4.0594 6.2475 -159.8669 -152.1168 -159.1427 -16.1284 0.3753 9.2627 -2.8248 4.9253 -2.1006 -16.1284 0.3753 9.2627 -38.4009 -106.4094 23.5117 -61.6266 49.8351 32.4065 -67.5863 2.3255 -26.7733 -8.1633 -10293.1965 -4669.6622 -1267.4042 -266.9430 -636.0458 -134.9590 15.0969 42.5658 9.8525 -2542.3180 -1935.8024 -872.0657 338.9745 44.9670 63.5929 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2023-01-19T00:00:00.000 0 Single Point flumorph_E CONF12 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1269.4381813 RMSD=2.759e-09 Dipole=-1.3117578,-1.621023,1.3012174 Quadrupole=-2.5402008,1.8614091,0.6787916,-12.0370523,-1.6220113,6.9791463 PG=C01 [X(C21H22F1N1O4)] 0 2.5323512444 4.9679906696 0.7163219646 0 4.6935604994 -2.53814101 1.4418990864 0 2.5115311837 -0.1720380478 -1.8566100121 0 -4.5747950983 -1.6877699017 -1.3515633539 0 -5.6649249603 -0.2598217745 0.532044257 0 2.79487416 -2.0662031607 -0.621038774 0 2.4390106359 -2.874124572 0.5550368589 0 4.2315636761 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3.0448825937 -1.4269839137 2.042064959 0 3.1164832139 -3.1218424321 2.591532331 0 6.0987770058 -1.8493705899 0.1364175135 0 4.8304869271 -0.664931617 0.5507896883 0 0.0942782229 -1.960541662 -0.7526146136 0 -1.9029591865 -1.3940277542 -1.6500921536 0 -1.5460779253 1.4774409526 1.5224349876 0 2.0781899478 0.5284907582 1.3108548802 0 -0.7108190441 2.5463526632 -1.2557562745 0 -3.9559065965 1.3349145012 1.9298032291 0 3.2305390403 2.6921267026 1.753566942 0 0.4624321928 4.7019018056 -0.8264762523 0 -4.8705820586 -3.0455956655 -2.8183599295 0 -3.2970693451 -3.2155493095 -1.9953359018 0 -3.5583867936 -1.8900582118 -3.1704232692 0 -6.2035188776 1.5908162592 1.3481033294 0 -5.9387606804 0.2773154681 2.5365079892 0 -7.3752922906 0.2521563248 1.4794953796