Gaussian 16 GINC-VELLON APULGAR Optimization isopyrazam_syn CONF13 water EM64L-G16RevC.01 23-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 49 49 95 95 710 (5D, 7F) 6-311+G(d,p) 141 141 C1[X(C20H23F2N3O)] C1[X(C20H23F2N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 336.23030639999973 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;1;2;4;5;6;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0197,2.0416,1.9757;3.637,2.7669,.6953;2.3431,-1.0026,2.374;.5556,-2.021,1.4767;2.0414,.2496,-1.8901;2.6589,1.1856,-1.1754;-2.3078,1.0282,-.1019;-1.5727,.2686,1.0306;-3.4095,-.0423,-.2426;-2.708,.155,2.0766;-3.9685,-.0637,1.2023;-1.4497,-1.1027,.419;-2.5807,-1.2887,-.3827;-1.4872,1.3641,-1.3435;-.5463,-2.1347,.5936;-2.8132,-2.4843,-1.0311;-.5288,2.5114,-1.0405;-2.3786,1.7269,-2.5258;-.7663,-3.3422,-.0744;-1.8828,-3.5125,-.8778;1.5806,-1.1463,1.421;1.8061,-.3956,.1805;2.5372,.8058,.076;1.502,-.7087,-1.1296;3.0649,1.6409,1.1895;1.9042,.3869,-3.3232;-2.7395,1.9602,.2843;-.6549,.7141,1.4121;-4.1684,.1122,-1.0076;-2.7805,1.0801,2.6503;-2.5339,-.6541,2.7861;-4.4871,-.9958,1.4273;-4.686,.7474,1.3356;-.8958,.4864,-1.6257;-3.6959,-2.6295,-1.6414;.0999,2.3077,-.1738;.1328,2.7126,-1.8848;-1.0822,3.4312,-.8339;-1.7793,2.0481,-3.3802;-2.987,.8848,-2.8577;-3.0556,2.5472,-2.2739;-.0536,-4.1491,.0393;-2.032,-4.4558,-1.3866;.5244,-2.5927,2.3108;.9775,-1.5423,-1.5673;3.7896,1.1332,1.8224;2.5049,1.2292,-3.6494;2.2518,-.5132,-3.8242;.8646,.5649,-3.5929; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-2989076/Gau-18785.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-2989076/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isopyrazam_syn/water/C #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 isopyrazam_syn CONF13 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 19 16 14 14 14 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 1 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 R52 1 2 3 4 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 14 15 16 16 17 17 17 18 18 18 19 19 20 21 22 22 23 24 25 26 26 26 25 25 21 15 21 44 6 24 26 23 8 9 14 27 10 12 28 11 13 29 11 30 31 32 33 13 15 16 17 18 34 19 20 35 36 37 38 39 40 41 20 42 43 22 23 24 25 45 46 47 48 49 1.3679 1.3562 1.2289 1.4167 1.3486 1.0117 1.3298 1.337 1.4462 1.3134 1.5492 1.5426 1.5256 1.0973 1.5479 1.5066 1.0892 1.5494 1.5033 1.0886 1.5496 1.0909 1.0901 1.0901 1.091 1.3988 1.3826 1.3798 1.5253 1.5245 1.0954 1.3974 1.3952 1.0829 1.0899 1.0913 1.0932 1.0919 1.0906 1.093 1.386 1.0826 1.0821 1.4674 1.4102 1.381 1.4886 1.0778 1.0879 1.0847 1.0872 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 15 15 21 6 6 24 5 8 8 8 9 9 14 7 7 7 10 10 12 7 7 7 11 11 13 8 8 8 11 11 30 9 9 9 10 10 32 8 8 13 9 9 12 7 7 7 17 17 18 4 4 12 13 13 20 14 14 14 36 36 37 14 14 14 39 39 40 15 15 20 16 16 19 3 3 4 21 21 23 6 6 22 5 5 22 1 1 1 2 2 23 5 5 5 47 47 48 4 4 4 5 5 5 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 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 21 44 44 24 26 26 23 9 14 27 14 27 27 10 12 28 12 28 28 11 13 29 13 29 29 11 30 31 30 31 31 10 32 33 32 33 33 13 15 15 12 16 16 17 18 34 18 34 34 12 19 19 20 35 35 36 37 38 37 38 38 39 40 41 40 41 41 20 42 42 19 43 43 4 22 22 23 24 24 22 25 25 22 45 45 2 23 46 23 46 46 47 48 49 48 49 49 128.1339 116.397 115.0843 112.7156 120.6531 126.3991 105.3961 93.743 116.5919 110.2314 117.5617 109.9067 108.1252 100.483 100.8526 117.0885 105.5085 114.2884 116.4702 100.4977 100.9614 117.608 105.9278 113.9426 115.8801 103.0457 109.9918 112.1598 111.2416 113.1005 107.3219 103.3397 112.0777 109.9359 113.0279 111.1652 107.316 106.7188 132.9597 120.0982 106.3872 132.015 121.3821 109.9946 111.6584 108.8869 110.0241 108.3357 107.8509 121.8047 119.3258 118.8011 118.3363 121.2186 120.4444 112.325 111.4683 110.6322 107.4486 107.392 107.3381 110.8515 112.2371 111.2228 107.1674 107.4323 107.702 120.6694 119.3556 119.975 120.6848 119.9223 119.3926 121.0284 120.0228 118.913 125.3216 130.7092 103.7072 111.4104 121.1699 127.323 106.7559 121.3181 131.8937 106.7758 108.8688 108.14 110.0462 108.5674 114.1703 108.6153 110.3478 110.5864 109.0987 109.1057 109.0587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 21 21 44 44 15 15 44 44 24 26 6 6 26 26 6 6 6 24 24 24 5 5 9 9 9 14 14 14 27 27 27 8 8 8 14 14 14 27 27 27 8 8 8 9 9 9 27 27 27 7 7 7 12 12 12 28 28 28 7 7 10 10 28 28 7 7 7 13 13 13 29 29 29 7 7 11 11 29 29 8 8 8 30 30 30 31 31 31 8 8 15 15 8 8 13 13 9 9 12 12 7 7 7 18 18 18 34 34 34 7 7 7 17 17 17 34 34 34 4 4 12 12 13 13 35 35 15 15 42 42 3 3 4 4 21 21 24 24 21 21 23 23 6 6 6 22 22 22 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 15 15 15 15 21 21 21 21 6 6 24 24 24 24 26 26 26 26 26 26 23 23 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 12 19 12 19 3 22 3 22 23 23 22 45 22 45 47 48 49 47 48 49 22 25 10 12 28 10 12 28 10 12 28 11 13 29 11 13 29 11 13 29 17 18 34 17 18 34 17 18 34 11 30 31 11 30 31 11 30 31 13 15 13 15 13 15 10 32 33 10 32 33 10 32 33 12 16 12 16 12 16 9 32 33 9 32 33 9 32 33 9 16 9 16 4 19 4 19 20 35 20 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 20 42 20 42 19 43 19 43 16 43 16 43 23 24 23 24 6 25 6 25 5 45 5 45 1 2 46 1 2 46 -61.5819 121.4633 110.8902 -66.0647 167.129 -15.0445 -5.4262 172.4002 1.2708 176.079 -1.141 -179.3077 -175.5909 6.2424 9.186 128.7343 -110.5138 -176.7665 -57.2182 63.5337 -0.8944 -177.5693 -57.6509 50.5497 177.9821 178.8933 -72.9061 54.5263 55.1646 163.3652 -69.2024 57.3628 -51.3105 -178.3968 -179.9426 71.384 -55.7023 -55.7327 -164.4061 68.5076 -74.2838 163.2671 44.2904 175.6184 53.1693 -65.8073 50.5203 -71.9288 169.0945 36.469 -82.2193 158.4224 -68.012 173.2997 53.9415 162.7373 44.049 -75.3093 -32.6839 152.9349 71.5248 -102.8565 -160.521 25.0978 -36.1639 -158.1703 82.5692 68.5496 -53.4568 -172.7173 -162.8877 75.1058 -44.1547 34.5602 -150.8806 -69.8146 104.7445 162.7751 -22.6657 -0.2884 121.0789 -118.1656 117.5249 -121.1079 -0.3524 -121.6052 -0.238 120.5176 -1.0322 -176.2989 174.2171 -1.0496 -1.329 175.6413 -175.1068 1.8635 -174.3476 5.3559 -0.4643 179.2392 54.2514 174.9022 -65.741 177.6612 -61.688 57.6687 -64.6613 55.9895 175.3463 175.0903 -65.1109 55.6306 52.6581 172.4569 -66.8015 -65.3195 54.4793 175.2208 175.8425 -4.2352 -1.2043 178.718 1.134 -179.0855 -178.5719 1.2086 -0.3065 179.9118 179.7717 -0.01 -22.4045 150.7273 159.7467 -27.1216 174.8828 -8.6952 0.2367 176.6587 -173.7137 4.1822 0.5222 178.4181 116.9024 0.1975 -122.1657 -59.2041 -175.909 61.7279 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 736 A 710 A 1120 736 2567.1252412341 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= 710 RedAO= T EigKep= 1.19D-06 NBF= 710 NBsUse= 706 1.00D-06 EigRej= 7.96D-07 NBFU= 706 Berny optimization. local minimum Step number 25 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00163 0.00353 0.00438 0.00443 0.00498 0.00600 0.00808 0.01468 0.01588 0.01644 0.01702 0.01748 0.01844 0.01969 0.02047 0.02180 0.02217 0.02227 0.02276 0.02291 0.02330 0.02506 0.02892 0.03310 0.03557 0.03767 0.03944 0.04250 0.04298 0.04355 0.04562 0.04727 0.04881 0.04935 0.05150 0.05261 0.05455 0.05517 0.05552 0.05626 0.05645 0.05678 0.06716 0.06754 0.06956 0.07420 0.07465 0.07721 0.07879 0.08916 0.10314 0.10476 0.11231 0.11647 0.12658 0.15444 0.15771 0.15937 0.15966 0.15992 0.15999 0.16000 0.16003 0.16004 0.16026 0.16040 0.16071 0.16102 0.16299 0.16495 0.16692 0.17449 0.18279 0.21653 0.22133 0.23037 0.23393 0.23445 0.23877 0.24029 0.24251 0.24419 0.24719 0.24842 0.25139 0.25643 0.25929 0.26322 0.27818 0.28327 0.29217 0.29838 0.29930 0.30243 0.31246 0.31417 0.33989 0.34135 0.34389 0.34475 0.34490 0.34601 0.34663 0.34704 0.34719 0.34794 0.34802 0.34828 0.34934 0.34995 0.35036 0.35165 0.35196 0.35230 0.35427 0.35645 0.35694 0.35748 0.36125 0.36706 0.38881 0.39606 0.41696 0.42607 0.43281 0.44972 0.45683 0.46088 0.46665 0.47199 0.48031 0.49116 0.49799 0.52696 0.55110 0.55911 0.58251 0.61796 0.88311 1.53848 -2.36776168e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 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 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 2.63051 2.60004 2.35511 2.70864 2.56340 1.91631 2.55363 2.54049 2.75408 2.50812 2.95194 2.94474 2.89914 2.07248 2.95075 2.85983 2.05501 2.95238 2.86019 2.05608 2.95246 2.06421 2.06247 2.06256 2.06439 2.65862 2.62095 2.61851 2.89840 2.89904 2.06959 2.65140 2.65181 2.04975 2.06309 2.06595 2.07140 2.06832 2.06564 2.07133 2.63252 2.04832 2.04885 2.78197 2.68448 2.63006 2.82345 2.03335 2.05362 2.05904 2.05637 2.06132 2.24673 2.04041 1.98923 1.96370 2.09827 2.21650 1.83357 1.63267 2.04645 1.91827 2.05107 1.91965 1.88378 1.75166 1.76160 2.04827 1.84473 1.99902 2.02204 1.75172 1.76333 2.05021 1.85130 1.99401 2.01833 1.79921 1.91544 1.95132 1.94176 1.97058 1.88512 1.80180 1.95075 1.91583 1.96972 1.94044 1.88497 1.86562 2.31910 2.09622 1.85676 2.30922 2.11469 1.92718 1.94074 1.89856 1.92495 1.88927 1.88163 2.11770 2.08614 2.07914 2.06806 2.11263 2.10249 1.95320 1.93700 1.92631 1.88127 1.88292 1.88054 1.93084 1.95249 1.93321 1.88082 1.88062 1.88327 2.10148 2.07925 2.10239 2.10662 2.09268 2.08389 2.09509 2.09450 2.09328 2.19099 2.28154 1.80947 1.94797 2.10956 2.22501 1.86989 2.11158 2.30149 1.84598 1.91279 1.87441 1.93540 1.89389 1.99456 1.91085 1.89258 1.91412 1.91552 1.91641 1.91419 -1.14960 2.01465 1.85829 -1.26064 2.94853 -0.22025 -0.06261 3.05180 0.01917 3.06371 -0.01617 -3.13753 -3.05272 0.10909 0.93034 3.01989 -1.17343 -2.32358 -0.23402 1.85584 -0.01464 -3.12026 -1.01036 0.88132 3.09563 3.11652 -1.27498 0.93932 0.95746 2.84915 -1.21973 1.00802 -0.89103 -3.10315 -3.12248 1.26165 -0.95047 -0.95861 -2.85766 1.21340 -1.16222 2.97822 0.90864 -3.08715 1.05329 -1.01629 1.01423 -1.12852 3.08509 0.63858 -1.43160 2.76019 -1.18659 3.02641 0.93502 2.84913 0.77894 -1.31245 -0.57551 2.64038 1.24237 -1.82493 -2.80702 0.40886 -0.63678 -2.75865 1.43344 1.19201 -0.92986 -3.02096 -2.84693 1.31439 -0.77671 0.59818 -2.62139 -1.22215 1.84147 2.83118 -0.38839 -0.00215 2.10686 -2.05518 2.04959 -2.12459 -0.00344 -2.11068 -0.00166 2.11948 -0.01264 -3.08687 3.06603 -0.00819 -0.04163 3.07739 -3.10104 0.01798 -3.06176 0.08023 -0.00761 3.13438 1.03073 3.13314 -1.06644 -3.10052 -0.99811 1.08550 -1.04579 1.05662 3.14022 3.09815 -1.08791 1.01395 0.95413 3.05125 -1.13008 -1.10530 0.99182 3.09368 3.10727 -0.04689 -0.01217 3.11686 0.01349 -3.12449 -3.12850 0.01671 -0.00370 3.13429 -3.13255 0.00544 -0.28112 2.79907 2.88765 -0.31535 3.09910 -0.08140 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-0.00013 -0.00006 0.00004 0.00014 0.00024 -0.00001 -0.00003 -0.00004 -0.00022 -0.00023 -0.00025 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00010 0.00009 0.00010 0.00009 0.00009 0.00009 0.00010 0.00010 0.00010 -0.00002 -0.00003 -0.00001 -0.00003 -0.00004 -0.00002 -0.00002 -0.00002 -0.00000 0.00001 0.00006 0.00002 0.00007 -0.00000 0.00005 -0.00002 -0.00003 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00000 0.00000 -0.00007 0.00001 -0.00006 0.00000 -0.00006 0.00003 0.00004 0.00002 0.00003 0.00004 0.00002 0.00002 0.00003 0.00001 -0.00001 0.00005 -0.00005 0.00000 -0.00008 -0.00005 -0.00002 0.00000 0.00007 0.00007 -0.00001 -0.00001 0.00010 0.00012 0.00011 0.00011 0.00012 0.00012 0.00010 0.00011 0.00011 0.00022 0.00022 0.00022 0.00021 0.00021 0.00022 0.00022 0.00022 0.00022 0.00002 0.00003 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00013 -0.00041 -0.00017 -0.00046 -0.00023 -0.00027 -0.00001 -0.00005 0.00027 0.00016 0.00004 -0.00008 0.00026 0.00024 0.00023 0.00031 0.00028 0.00027 2.63053 2.60003 2.35514 2.70862 2.56337 1.91631 2.55364 2.54048 2.75407 2.50809 2.95193 2.94474 2.89913 2.07248 2.95075 2.85983 2.05502 2.95237 2.86019 2.05608 2.95247 2.06421 2.06247 2.06256 2.06439 2.65863 2.62095 2.61851 2.89840 2.89903 2.06959 2.65140 2.65182 2.04975 2.06309 2.06595 2.07140 2.06833 2.06564 2.07133 2.63252 2.04832 2.04885 2.78197 2.68449 2.63007 2.82345 2.03335 2.05361 2.05903 2.05637 2.06133 2.24675 2.04046 1.98928 1.96370 2.09825 2.21651 1.83357 1.63268 2.04645 1.91827 2.05107 1.91964 1.88377 1.75167 1.76161 2.04827 1.84471 1.99902 2.02204 1.75171 1.76333 2.05021 1.85130 1.99400 2.01834 1.79921 1.91544 1.95133 1.94177 1.97059 1.88511 1.80180 1.95075 1.91584 1.96973 1.94045 1.88495 1.86562 2.31911 2.09622 1.85677 2.30921 2.11469 1.92718 1.94074 1.89856 1.92495 1.88927 1.88163 2.11767 2.08616 2.07914 2.06806 2.11263 2.10249 1.95322 1.93701 1.92632 1.88126 1.88290 1.88052 1.93084 1.95251 1.93320 1.88081 1.88062 1.88326 2.10148 2.07925 2.10239 2.10661 2.09267 2.08389 2.09509 2.09447 2.09331 2.19099 2.28154 1.80945 1.94798 2.10957 2.22498 1.86989 2.11160 2.30147 1.84602 1.91277 1.87439 1.93540 1.89389 1.99457 1.91086 1.89256 1.91415 1.91551 1.91641 1.91417 -1.14996 2.01426 1.85897 -1.26000 2.94908 -0.21964 -0.06305 3.05140 0.01922 3.06358 -0.01622 -3.13749 -3.05259 0.10933 0.93033 3.01987 -1.17348 -2.32380 -0.23426 1.85559 -0.01466 -3.12025 -1.01036 0.88131 3.09563 3.11652 -1.27500 0.93932 0.95747 2.84914 -1.21973 1.00803 -0.89102 -3.10315 -3.12247 1.26167 -0.95046 -0.95861 -2.85766 1.21340 -1.16213 2.97831 0.90874 -3.08707 1.05337 -1.01620 1.01432 -1.12842 3.08519 0.63856 -1.43163 2.76018 -1.18662 3.02637 0.93499 2.84911 0.77892 -1.31245 -0.57549 2.64044 1.24239 -1.82486 -2.80702 0.40891 -0.63680 -2.75868 1.43343 1.19198 -0.92989 -3.02097 -2.84694 1.31436 -0.77671 0.59818 -2.62145 -1.22214 1.84141 2.83118 -0.38845 -0.00212 2.10690 -2.05516 2.04962 -2.12455 -0.00342 -2.11066 -0.00164 2.11949 -0.01265 -3.08682 3.06598 -0.00819 -0.04171 3.07734 -3.10106 0.01799 -3.06170 0.08029 -0.00762 3.13437 1.03083 3.13325 -1.06633 -3.10041 -0.99799 1.08561 -1.04569 1.05673 3.14033 3.09837 -1.08769 1.01417 0.95434 3.05146 -1.12986 -1.10508 0.99204 3.09390 3.10729 -0.04687 -0.01218 3.11685 0.01349 -3.12448 -3.12850 0.01671 -0.00369 3.13430 -3.13255 0.00544 -0.28125 2.79866 2.88747 -0.31581 3.09888 -0.08166 0.00539 3.10803 -3.08360 0.03459 0.00634 3.12453 1.89359 -0.13795 -2.28513 -1.20581 3.04583 0.89865 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.000784 0.000137 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.182970e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 4 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 14 15 16 16 17 17 17 18 18 18 19 19 20 21 22 22 23 24 25 26 26 26 25 25 21 15 21 44 6 24 26 23 8 9 14 27 10 12 28 11 13 29 11 30 31 32 33 13 15 16 17 18 34 19 20 35 36 37 38 39 40 41 20 42 43 22 23 24 25 45 46 47 48 49 1.392 1.3759 1.2463 1.4333 1.3565 1.0141 1.3513 1.3444 1.4574 1.3272 1.5621 1.5583 1.5342 1.0967 1.5615 1.5134 1.0875 1.5623 1.5135 1.088 1.5624 1.0923 1.0914 1.0915 1.0924 1.4069 1.3869 1.3857 1.5338 1.5341 1.0952 1.4031 1.4033 1.0847 1.0917 1.0933 1.0961 1.0945 1.0931 1.0961 1.3931 1.0839 1.0842 1.4722 1.4206 1.3918 1.4941 1.076 1.0867 1.0896 1.0882 1.0908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 15 15 21 6 6 24 5 8 8 8 9 9 14 7 7 7 10 10 12 7 7 7 11 11 13 8 8 8 11 11 30 9 9 9 10 10 32 8 8 13 9 9 12 7 7 7 17 17 18 4 4 12 13 13 20 14 14 14 36 36 37 14 14 14 39 39 40 15 15 20 16 16 19 3 3 4 21 21 23 6 6 22 5 5 22 1 1 1 2 2 23 5 5 5 47 47 48 4 4 4 5 5 5 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 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 21 44 44 24 26 26 23 9 14 27 14 27 27 10 12 28 12 28 28 11 13 29 13 29 29 11 30 31 30 31 31 10 32 33 32 33 33 13 15 15 12 16 16 17 18 34 18 34 34 12 19 19 20 35 35 36 37 38 37 38 38 39 40 41 40 41 41 20 42 42 19 43 43 4 22 22 23 24 24 22 25 25 22 45 45 2 23 46 23 46 46 47 48 49 48 49 49 128.7284 116.907 113.9748 112.5117 120.222 126.9963 105.0559 93.5454 117.2528 109.9088 117.5178 109.9876 107.9327 100.3629 100.9321 117.3571 105.6953 114.5353 115.8542 100.3664 101.0314 117.4683 106.0715 114.2481 115.6418 103.0874 109.7466 111.8026 111.2549 112.9058 108.0096 103.2353 111.7697 109.7689 112.8569 111.1793 108.0011 106.8924 132.8749 120.1045 106.3845 132.3083 121.1627 110.419 111.1963 108.7796 110.2916 108.2472 107.8096 121.335 119.5268 119.1257 118.4913 121.0447 120.464 111.9101 110.982 110.3694 107.7888 107.8835 107.7469 110.6289 111.8697 110.7647 107.7629 107.7517 107.9033 120.4059 119.132 120.4581 120.7002 119.9014 119.3981 120.0398 120.006 119.9359 125.5344 130.7223 103.6747 111.6103 120.8686 127.4838 107.1366 120.9848 131.8658 105.7669 109.5948 107.3959 110.8905 108.5117 114.2801 109.4837 108.4367 109.6712 109.7511 109.8021 109.6749 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 21 21 44 44 15 15 44 44 24 26 6 6 26 26 6 6 6 24 24 24 5 5 9 9 9 14 14 14 27 27 27 8 8 8 14 14 14 27 27 27 8 8 8 9 9 9 27 27 27 7 7 7 12 12 12 28 28 28 7 7 10 10 28 28 7 7 7 13 13 13 29 29 29 7 7 11 11 29 29 8 8 8 30 30 30 31 31 31 8 8 15 15 8 8 13 13 9 9 12 12 7 7 7 18 18 18 34 34 34 7 7 7 17 17 17 34 34 34 4 4 12 12 13 13 35 35 15 15 42 42 3 3 4 4 21 21 24 24 21 21 23 23 6 6 6 22 22 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 15 15 15 15 21 21 21 21 6 6 24 24 24 24 26 26 26 26 26 26 23 23 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 12 19 12 19 3 22 3 22 23 23 22 45 22 45 47 48 49 47 48 49 22 25 10 12 28 10 12 28 10 12 28 11 13 29 11 13 29 11 13 29 17 18 34 17 18 34 17 18 34 11 30 31 11 30 31 11 30 31 13 15 13 15 13 15 10 32 33 10 32 33 10 32 33 12 16 12 16 12 16 9 32 33 9 32 33 9 32 33 9 16 9 16 4 19 4 19 20 35 20 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 20 42 20 42 19 43 19 43 16 43 16 43 23 24 23 24 6 25 6 25 5 45 5 45 1 2 46 1 2 -65.8675 115.4308 106.4723 -72.2294 168.9381 -12.6194 -3.5871 174.8554 1.0983 175.5374 -0.9262 -179.7674 -174.9082 6.2506 53.3045 173.0271 -67.2328 -133.1311 -13.4086 106.3316 -0.8387 -178.7779 -57.8895 50.4961 177.3665 178.5632 -73.0512 53.8191 54.8586 163.2442 -69.8855 57.7553 -51.0522 -177.7974 -178.9052 72.2872 -54.4579 -54.9244 -163.7319 69.5229 -66.5904 170.6395 52.0612 -176.8809 60.349 -58.2293 58.1108 -64.6593 176.7625 36.5881 -82.0249 158.1471 -67.9866 173.4005 53.5725 163.2431 44.6302 -75.1978 -32.9743 151.2823 71.1826 -104.5608 -160.8306 23.426 -36.4846 -158.0587 82.1303 68.297 -53.2771 -173.0881 -163.1171 75.3088 -44.5022 34.273 -150.1945 -70.0242 105.5084 162.2145 -22.2529 -0.1234 120.7141 -117.753 117.4326 -121.7298 -0.197 -120.9329 -0.0954 121.4375 -0.7244 -176.8644 175.6708 -0.4693 -2.3854 176.3214 -177.6765 1.0304 -175.426 4.5967 -0.4361 179.5866 59.0563 179.5155 -61.1028 -177.6466 -57.1874 62.1943 -59.9195 60.5398 179.9215 177.5109 -62.3328 58.0948 54.6675 174.8238 -64.7486 -63.3291 56.8272 177.2548 178.0335 -2.6867 -0.697 178.5827 0.7728 -179.0199 -179.2498 0.9576 -0.2119 179.5817 -179.4821 0.3116 -16.107 160.3747 165.45 -18.0683 177.5655 -4.6637 0.3091 178.0799 -176.693 1.9729 0.3609 179.0269 108.4795 -7.9176 -130.9413 -69.1058 174.4971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0637005219 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 0 336.23030639999973 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4.054218 2.498853 2.353049 2.964767 1.766814 0.000000 5.297939 6.044523 5.481768 4.322314 2.996699 3.850180 2.152871 2.829072 2.875921 4.194858 4.216032 2.707500 2.730070 1.095178 3.516919 3.545050 2.145643 2.140242 4.169275 4.177811 4.356172 3.509934 4.086223 2.711216 5.329083 3.200077 3.045028 3.173957 3.260614 4.772638 4.909111 4.935936 4.803428 0.000000 8.632356 9.674803 7.474338 5.336859 6.333591 7.458716 4.229665 4.497679 2.971041 4.779202 3.871433 3.419889 2.155640 4.602921 3.904274 1.084682 6.064144 4.824646 3.412877 2.165440 6.300179 6.228478 7.400973 5.454949 8.666443 6.418067 5.096556 5.467221 2.867902 5.778183 5.006276 3.595957 4.644330 4.116293 0.000000 3.099562 4.145326 4.494465 4.367458 3.082862 2.942905 2.779928 2.865564 4.246093 4.243154 4.975053 3.649470 4.399529 2.189524 4.323949 5.541659 1.091741 3.482152 5.477862 5.992545 3.800296 2.964996 2.837754 3.107972 3.518978 3.886858 3.070509 2.329399 4.913533 4.334641 4.951503 5.909549 5.383013 2.503733 6.296067 0.000000 4.413625 4.737643 5.974230 5.728565 3.026816 3.086327 3.478247 4.176438 4.803709 5.534670 5.874240 4.718499 5.067440 2.179104 5.441056 6.027122 1.093255 2.749303 6.338943 6.592702 5.184034 4.022613 3.685536 3.615405 4.535745 3.131953 3.722301 3.941869 5.129911 5.667536 6.365471 6.818343 6.163828 2.494790 6.576733 1.765329 0.000000 4.419341 5.407908 6.175842 5.893589 4.444103 4.368587 2.774955 3.570252 4.265813 4.587511 4.979713 4.608961 4.957646 2.173554 5.612200 6.168537 1.096137 2.781425 6.706614 6.941119 5.496682 4.713917 4.520080 4.648757 5.046732 4.803432 2.512435 3.348532 4.649312 4.438106 5.533629 6.034016 5.037450 3.061854 6.700335 1.768724 1.768410 0.000000 6.753360 7.170571 7.731690 6.803649 4.441253 5.100621 3.485041 4.800989 4.161925 5.882991 5.538632 5.036607 4.663888 2.175905 5.994092 5.344512 2.724852 1.094510 6.531769 6.243915 6.701159 5.658444 5.771764 4.796034 6.863102 3.907404 3.761045 5.128522 3.933137 6.188228 6.818937 6.357643 5.692787 2.502243 5.483730 3.734555 2.500804 3.078428 0.000000 7.412998 8.199500 7.846545 6.478508 5.224584 6.070555 2.820885 4.241354 2.847314 5.012630 4.281949 4.297493 3.509158 2.190343 5.403571 4.097120 3.481662 1.093089 5.797455 5.239029 6.728655 5.983826 6.473525 5.131168 7.626528 4.897590 3.209280 4.916119 2.326901 5.470331 5.918002 4.953228 4.441080 2.477908 4.039687 4.341977 3.742091 3.806223 1.767141 0.000000 6.853552 7.731397 7.941214 6.958744 5.550077 6.036045 2.772061 4.293440 3.459250 4.995163 4.529214 4.916771 4.487346 2.178813 6.139590 5.429122 2.808405 1.096102 6.858190 6.552648 6.985518 6.216164 6.409263 5.644189 7.300375 5.371392 2.575762 4.727765 3.175830 5.097761 6.041999 5.445566 4.396723 3.060980 5.534789 3.817332 3.148310 2.625936 1.769449 1.770007 0.000000 7.004782 7.815373 4.577126 2.654679 5.203085 6.069010 5.669750 4.790571 5.340713 5.494845 5.830638 3.383506 3.859463 5.886326 2.150395 3.413743 6.639816 6.980218 1.083925 2.155548 3.661168 4.154383 5.544604 3.927509 6.629091 5.969657 6.698055 5.083627 6.039971 6.489852 5.134920 5.675974 6.917729 5.036143 4.310365 6.184778 7.063400 7.551504 7.408852 6.785087 7.850849 0.000000 8.652853 9.474686 6.736677 4.593524 6.157280 7.306863 5.668336 5.349808 4.789713 5.847443 5.501195 3.867319 3.382330 5.879155 3.404099 2.159072 7.072133 6.497153 2.144516 1.084205 5.643453 5.780531 7.110897 5.078023 8.388281 6.433768 6.697541 6.047069 5.079415 6.933706 5.702603 5.141581 6.493663 5.055524 2.493748 6.988321 7.472524 7.927195 6.962247 5.931286 7.381205 2.474756 0.000000 5.081589 6.446287 2.398087 1.014067 5.329079 5.603371 5.168072 3.730518 5.354385 4.249257 5.307864 3.107920 4.337628 5.730354 2.097231 4.778642 6.001028 7.165752 2.882698 4.173156 1.996570 3.332671 4.558599 4.070332 5.084042 6.571779 5.921001 3.537517 6.370761 4.935904 3.671419 5.392601 6.293063 5.262133 5.843040 5.203741 6.659603 6.685127 7.737074 7.314744 7.773286 2.898457 4.956060 0.000000 5.241178 5.594784 4.267002 3.104809 2.110568 3.247764 4.183569 3.893678 4.564558 5.296707 5.651473 2.987162 3.518628 3.587571 2.617051 3.713890 4.044893 4.652522 2.840590 3.388234 3.086532 2.256920 3.277287 1.076003 4.721173 2.788094 5.204583 3.956199 5.148761 6.075253 5.540872 6.056189 6.541087 2.570792 4.555476 3.753485 4.133889 5.112583 4.750408 4.789898 5.624655 3.238043 4.070398 4.075231 0.000000 2.005789 2.005864 2.528651 4.471377 4.242708 3.260780 6.670607 5.769190 7.818235 6.929659 8.194112 6.002583 7.294585 6.365624 5.574027 8.091301 5.466599 7.755620 6.573111 7.757301 3.128433 2.954887 2.179139 4.160145 1.086729 5.600095 7.110320 4.810331 8.726583 7.052754 6.973630 8.839151 8.863949 6.098707 9.110485 4.444358 5.563339 6.031114 7.819447 8.472496 8.243143 6.585176 8.577228 4.873911 5.140301 0.000000 5.983578 5.058687 6.461047 6.325915 2.090579 2.690753 6.319914 6.581140 7.131347 8.128328 8.440756 6.231232 6.585181 4.981411 6.158739 6.851816 4.689353 5.430578 6.423576 6.758697 5.663386 4.235628 3.895431 3.260670 5.104260 1.089595 7.038603 6.367739 7.417178 8.627467 8.636894 9.086437 9.070949 4.286072 7.401536 4.721861 3.902829 5.635909 4.777967 5.896151 6.310889 6.665724 7.235472 7.296967 3.615503 5.784716 0.000000 6.312605 5.979094 6.263865 5.514288 2.076359 3.313775 5.258802 5.600131 5.769572 7.070500 7.162744 4.999974 5.107534 4.021523 4.995464 5.205146 4.286734 4.425315 5.072075 5.172227 5.220988 3.951928 4.194678 2.622410 5.635106 1.088185 6.122200 5.658454 5.981676 7.720331 7.566125 7.697526 7.850136 3.112989 5.679306 4.442699 3.774541 5.322442 3.952786 4.628400 5.453258 5.442486 5.612135 6.503169 2.457970 6.287718 1.781216 0.000000 5.617498 5.220455 6.456374 6.058940 2.093833 2.786408 4.897770 5.468883 5.790631 6.963318 7.139619 5.355499 5.551051 3.434785 5.672275 6.029343 3.197858 3.714404 6.126584 6.289739 5.536254 4.130487 3.899405 3.124715 5.131579 1.090804 5.510567 5.371310 5.986382 7.386890 7.636591 7.882799 7.639215 2.947083 6.505266 3.545665 2.363974 4.091850 3.031284 4.291345 4.547133 6.646370 6.918451 7.069838 3.424503 6.009030 1.783915 1.781371 0.000000 C20H23F2N3O 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 0 336.23030639999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.2687,-.1448,-2.1101;-4.9084,.4678,-.7656;-2.0767,-2.7636,-.8115;.0209,-2.5636,-.0077;-1.8791,.9012,1.8142;-2.9542,.9474,.9968;1.8478,1.3667,-1.1313;1.3751,-.0893,-1.4424;3.251,.908,-.6325;2.4768,-.5316,-2.4567;3.7662,.152,-1.8988;1.7132,-.7848,-.1416;2.8675,-.1618,.3672;.9879,2.1935,-.1666;1.1669,-1.8784,.5136;3.4743,-.6145,1.5277;-.3818,2.4895,-.7901;1.6901,3.5013,.2206;1.7676,-2.3362,1.696;2.9063,-1.7093,2.1969;-1.2482,-2.1067,-.1516;-1.6556,-.8516,.501;-2.8335,-.1134,.2083;-1.0746,-.1425,1.5481;-3.8372,-.3901,-.8633;-1.6313,1.9803,2.7619;1.9486,1.934,-2.0645;.3556,-.2185,-1.7981;3.9283,1.6757,-.264;2.2311,-.1595,-3.4539;2.5627,-1.6181,-2.5136;4.5522,-.5637,-1.6512;4.1751,.8678,-2.6157;.8297,1.6144,.7494;4.368,-.1368,1.9146;-.9228,1.5743,-1.0382;-1.0056,3.0714,-.1064;-.2638,3.0712,-1.7117;1.0506,4.1037,.8734;2.6288,3.3183,.7499;1.9164,4.0993,-.6698;1.3272,-3.1764,2.2206;3.3531,-2.0723,3.1156;.1809,-3.4739,-.4249;-.1794,-.3119,2.1206;-4.2118,-1.4102,-.8721;-2.5219,2.1434,3.3681;-.799,1.6925,3.4012;-1.3801,2.8936,2.2209; 0.3091178 0.1675578 0.1542387 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= 731 730 730 731 731 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= 710 RedAO= T EigKep= 1.13D-06 NBF= 710 NBsUse= 707 1.00D-06 EigRej= 7.24D-07 NBFU= 707 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= 734 734 734 734 734 MxSgAt= 49 MxSgA2= 49. 1 3.10521634e+00 6.62568715e-01 2.55286934e+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 9 8 7 7 7 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 1 -0.010033887 0.005530936 0.010334974 0.007017344 0.013503652 -0.003024049 0.013151077 0.002054548 0.017757642 0.000627541 -0.003169231 0.004291967 -0.003934424 -0.004815300 -0.012011804 0.009151294 0.016088399 -0.003796799 -0.000820740 0.006215009 -0.000602273 0.006892640 0.002923261 0.004016765 -0.006248429 -0.000092060 -0.005104502 -0.000342117 0.000578138 0.007646864 -0.007137632 -0.000489958 0.003024682 0.002866883 0.000157373 0.001308734 -0.002206122 -0.000964600 -0.002728779 0.002074573 -0.000841848 -0.001518318 -0.004419210 -0.001696943 -0.002625376 -0.004030354 -0.000607744 -0.002828516 0.004069616 0.002878936 0.000801494 -0.001935259 0.000128422 -0.004328768 0.003208028 -0.004226029 0.000667128 -0.000905970 -0.004432404 -0.002501386 -0.007259792 0.000133799 -0.013265874 0.000171606 -0.001834192 0.004911154 0.000930019 -0.000765392 0.010683615 -0.005616142 -0.010635017 -0.001870036 0.005263790 -0.013634681 -0.003474189 -0.001079149 0.000860954 -0.008689534 0.000178911 -0.000020211 -0.000192501 -0.000357464 -0.000871112 -0.000758050 0.000527470 -0.000155556 -0.000193747 0.000069383 0.001362585 0.000289484 0.000414312 -0.001262054 0.000281351 -0.000117523 -0.001386594 -0.000102415 -0.000628171 0.001273335 -0.000123902 0.000081681 -0.000049848 0.000062808 -0.001113033 0.000189611 -0.000692795 0.000923343 -0.001211497 0.001135366 0.000877923 -0.000404842 -0.001650515 -0.001739233 0.001369299 0.000403660 0.001533665 0.000710172 -0.001223693 -0.001021026 -0.001656791 0.000142049 -0.001123951 0.001571765 0.001091040 0.001249697 -0.000425533 0.000525571 -0.000105346 -0.001376730 -0.000814962 0.001059701 -0.000649228 0.002249048 -0.000170117 0.000646103 0.000290509 0.000084341 -0.000107371 0.001234288 0.001402776 0.001451964 0.000137224 0.000710180 -0.002357084 -0.000101263 -0.002192705 0.000511588 0.000936629 0.017757642 0.004451815 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1215.55073722506 -1215.55080684804 -0.000069622982 -1215.55080594128 0.000000906761 -1215.55080819292 -0.000002251646 -1215.55080820921 -0.000000016286 -1215.55080822892 -0.000000019711 -1215.55080822940 -0.000000000480 -1215.55080822978 -0.000000000375 -1215.55080822963 0.000000000144 -1215.55080822979 -0.000000000160 -1215.55080823 10 1.210501711195e+03 -7.914933250672e+03 2.950251173777e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323523334 LenY= 11322980902 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) PT147931S 2021-12-24T00:50:22.000 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 F O N N N 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 H -0.120377 -0.153689 -0.449547 -0.243169 0.280972 -0.236842 -0.093727 -0.447052 -0.345815 -0.651692 -0.485156 0.794653 0.081905 0.440540 -0.326558 0.076166 -0.738086 -0.460843 -0.081053 -0.192104 -0.142643 0.551630 0.085492 -0.709717 -0.158013 -0.315079 0.151758 0.172931 0.160493 0.160493 0.153262 0.153476 0.157938 0.128188 0.149475 0.138533 0.154007 0.152132 0.146613 0.151222 0.152265 0.157683 0.161651 0.377790 0.221548 0.245879 0.197340 0.188909 0.206220 -0.00000 -24.69728 -24.69269 -19.10361 -14.41108 -14.35207 -14.35013 -10.34403 -10.29756 -10.22489 -10.22282 -10.21844 -10.20667 -10.19537 -10.17756 -10.17608 -10.17590 -10.17552 -10.17442 -10.17415 -10.17216 -10.16649 -10.16265 -10.16167 -10.16121 -10.14687 -10.14450 -1.25970 -1.20288 -1.07545 -1.05156 -0.94331 -0.89187 -0.86934 -0.83522 -0.81406 -0.78617 -0.75825 -0.75306 -0.74153 -0.71080 -0.70067 -0.68984 -0.67325 -0.65354 -0.62969 -0.60730 -0.59885 -0.59097 -0.58469 -0.55795 -0.55582 -0.54929 -0.54869 -0.53807 -0.52256 -0.50853 -0.49481 -0.49159 -0.47905 -0.47840 -0.45774 -0.45607 -0.44991 -0.44117 -0.43771 -0.43544 -0.42796 -0.42748 -0.41646 -0.41311 -0.41020 -0.40693 -0.40167 -0.39710 -0.39336 -0.37497 -0.37398 -0.37095 -0.36405 -0.35829 -0.35493 -0.34014 -0.33504 -0.32731 -0.32275 -0.32221 -0.31616 -0.30958 -0.29627 -0.28948 -0.28023 -0.27839 -0.26959 -0.24771 -0.24080 -0.04116 -0.02231 -0.01714 -0.00962 0.00455 0.01458 0.01548 0.01672 0.02789 0.03143 0.03171 0.03449 0.03905 0.04666 0.04844 0.05197 0.05495 0.05515 0.06162 0.06476 0.06897 0.07326 0.07727 0.07924 0.08293 0.08538 0.08843 0.09094 0.09390 0.09794 0.10160 0.10531 0.10960 0.11162 0.11572 0.11817 0.12093 0.12333 0.12401 0.12917 0.13446 0.13569 0.13795 0.14164 0.14314 0.14784 0.14928 0.15302 0.15389 0.15707 0.15998 0.16452 0.16611 0.16819 0.17023 0.17477 0.17770 0.17909 0.18000 0.18208 0.18472 0.18668 0.18783 0.19166 0.19334 0.19568 0.19918 0.20116 0.20547 0.20913 0.21075 0.21475 0.21624 0.21751 0.22001 0.22173 0.22374 0.22522 0.22798 0.22925 0.23303 0.23669 0.23784 0.24025 0.24106 0.24482 0.24809 0.24945 0.25043 0.25255 0.25495 0.25848 0.26097 0.26267 0.26610 0.26873 0.27173 0.27384 0.27525 0.27875 0.28134 0.28422 0.28599 0.28764 0.29328 0.29832 0.29880 0.30054 0.30281 0.30624 0.30787 0.31067 0.31405 0.31801 0.32050 0.32431 0.32576 0.32749 0.33149 0.33370 0.33767 0.34231 0.34459 0.35081 0.35456 0.35615 0.36166 0.36703 0.36964 0.37122 0.37521 0.38041 0.38279 0.38485 0.38686 0.39299 0.39571 0.39963 0.40231 0.41372 0.41616 0.41700 0.42315 0.42608 0.42841 0.43217 0.43796 0.44870 0.45347 0.45551 0.46163 0.47027 0.47912 0.48029 0.49471 0.50612 0.51044 0.51196 0.52393 0.53543 0.53653 0.54133 0.54548 0.54719 0.55495 0.55843 0.56868 0.57037 0.57878 0.58109 0.59297 0.59436 0.59793 0.60054 0.60664 0.61742 0.62011 0.62424 0.62799 0.63627 0.63969 0.64842 0.65164 0.65733 0.66091 0.66604 0.67135 0.67405 0.67444 0.67914 0.68785 0.68916 0.69296 0.69865 0.70114 0.70367 0.70777 0.71110 0.71639 0.71758 0.72465 0.72531 0.72820 0.73145 0.73478 0.73605 0.74270 0.75078 0.75230 0.75751 0.76196 0.76806 0.77473 0.78081 0.78367 0.78847 0.79226 0.79473 0.80208 0.80442 0.81054 0.81441 0.82043 0.82525 0.83256 0.84044 0.84456 0.84809 0.85107 0.85972 0.86412 0.87239 0.87847 0.89365 0.89841 0.90295 0.90918 0.91320 0.92134 0.92258 0.93326 0.94662 0.95406 0.95974 0.96586 0.97243 0.98265 0.98951 0.99221 1.00623 1.01021 1.02308 1.03324 1.04402 1.05102 1.05849 1.07039 1.07555 1.08340 1.08570 1.08999 1.10081 1.11751 1.11883 1.12576 1.13425 1.14183 1.14464 1.15810 1.16931 1.17901 1.18511 1.19592 1.19849 1.20717 1.20798 1.22533 1.23630 1.24640 1.25368 1.26975 1.28776 1.29831 1.30983 1.31259 1.31824 1.33332 1.35269 1.35793 1.36695 1.37668 1.39518 1.41031 1.41117 1.41852 1.42634 1.43427 1.44042 1.45856 1.46709 1.46950 1.47327 1.48316 1.48515 1.49564 1.50852 1.50931 1.51444 1.52125 1.52581 1.53668 1.54073 1.54377 1.54999 1.55657 1.56393 1.56626 1.57193 1.57793 1.58517 1.58737 1.59502 1.60208 1.60357 1.60955 1.61076 1.61781 1.62693 1.63233 1.63713 1.65045 1.65205 1.66466 1.66841 1.67503 1.67734 1.67947 1.68859 1.69090 1.69312 1.70367 1.71046 1.71319 1.72166 1.73292 1.73884 1.74125 1.74247 1.74710 1.76396 1.76619 1.76941 1.78899 1.79508 1.80829 1.81111 1.81228 1.82419 1.83319 1.83770 1.84324 1.85359 1.86756 1.86996 1.87824 1.88794 1.88995 1.89733 1.90355 1.90901 1.91921 1.93092 1.93437 1.94401 1.95389 1.95909 1.96476 1.97250 1.97875 1.98244 1.98719 2.00138 2.01107 2.01438 2.01980 2.02770 2.03099 2.03431 2.03838 2.05531 2.06000 2.07152 2.07925 2.09260 2.09703 2.10442 2.11011 2.11632 2.13741 2.14167 2.15870 2.17481 2.17836 2.18421 2.19751 2.20847 2.21455 2.22292 2.23561 2.24097 2.25916 2.26692 2.27580 2.28402 2.29311 2.30285 2.31556 2.32575 2.33905 2.36004 2.36578 2.37604 2.40257 2.41580 2.42009 2.43315 2.44035 2.45625 2.46602 2.46991 2.47291 2.48740 2.49522 2.50241 2.51109 2.51627 2.53069 2.54039 2.55034 2.56241 2.56433 2.58009 2.58836 2.59790 2.60406 2.61609 2.62500 2.63419 2.63763 2.65757 2.65887 2.67975 2.68900 2.69291 2.70027 2.71921 2.72917 2.73583 2.74107 2.74793 2.75171 2.75555 2.76818 2.77333 2.78160 2.78894 2.79249 2.79519 2.80156 2.81074 2.81383 2.82856 2.83451 2.83995 2.85756 2.86081 2.86873 2.88133 2.89108 2.90138 2.91777 2.92089 2.92842 2.94047 2.95433 2.95848 2.96558 2.97248 2.98308 2.99150 2.99631 3.00713 3.02880 3.03709 3.05453 3.05985 3.06748 3.07465 3.09128 3.10354 3.11245 3.12763 3.15150 3.16500 3.18612 3.18856 3.22037 3.22462 3.24322 3.25978 3.27705 3.28791 3.29530 3.32384 3.33444 3.33984 3.38475 3.39072 3.41635 3.42526 3.46618 3.48110 3.52475 3.52604 3.55150 3.57601 3.62573 3.66002 3.66591 3.68263 3.70512 3.71164 3.76339 3.77877 3.78332 3.78674 3.80688 3.81317 3.81800 3.82706 3.83995 3.85076 3.86513 3.87033 3.89976 3.92206 3.93124 3.97304 3.97969 4.01474 4.03977 4.04747 4.05039 4.05860 4.09604 4.10419 4.11789 4.12849 4.15521 4.17379 4.24055 4.24734 4.30542 4.31042 4.33535 4.36674 4.36998 4.38804 4.43779 4.61421 4.78947 4.82235 4.86776 4.90950 4.99629 5.12211 5.13364 5.25760 5.45188 5.80948 6.33368 6.39321 6.40517 6.42842 6.56902 6.72598 23.63126 23.68038 23.81772 23.85773 23.88187 23.89155 23.89514 23.94911 23.95680 23.96301 23.97603 23.99505 24.01313 24.02778 24.04898 24.09272 24.11263 24.12422 24.13992 24.20813 35.53578 35.59442 35.67186 50.03794 66.78350 66.81813 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 F O N N N 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 H -0.138158 -0.157235 -0.468497 -0.231569 0.304278 -0.311918 0.055344 -0.629132 -0.381662 -0.670286 -0.426699 1.015446 0.127101 0.410803 -0.512882 0.009744 -0.716395 -0.442142 -0.134404 -0.188965 0.107965 0.663678 -0.177525 -0.672438 -0.201856 -0.319339 0.153044 0.181755 0.159871 0.163415 0.155241 0.154126 0.157766 0.118256 0.152002 0.141682 0.148629 0.151476 0.147448 0.149881 0.152534 0.159734 0.164258 0.379916 0.238437 0.252176 0.200895 0.196228 0.207973 -0.00000 3.65920757e+00 8.46567620e-01 2.53301592e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.3008 2.1518 6.4383 11.5146 -176.5578 -154.5808 -143.3676 -1.7815 -10.6315 -0.7308 -18.3891 3.5879 14.8011 -1.7815 -10.6315 -0.7308 69.0359 8.8706 34.8517 14.8755 -7.8648 28.1038 -0.1299 17.8971 23.7446 -7.9769 -6173.1012 -2777.6996 -1874.7147 207.1515 58.1282 -139.2671 -6.8244 3.7927 30.5178 -1525.4330 -1283.0769 -737.7109 -6.2659 -33.1323 -58.0486 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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Gaussian 16 GINC-VELLON APULGAR Optimization isopyrazam_syn CONF13 water EM64L-G16RevC.01 141 C1[X(C20H23F2N3O)] 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 0 336.23030639999973 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Optimization isopyrazam_syn CONF13 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 19 16 14 14 14 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 1 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C2/isopyrazam_syn/water/CONF13/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 R52 1 2 3 4 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 14 15 16 16 17 17 17 18 18 18 19 19 20 21 22 22 23 24 25 26 26 26 25 25 21 15 21 44 6 24 26 23 8 9 14 27 10 12 28 11 13 29 11 30 31 32 33 13 15 16 17 18 34 19 20 35 36 37 38 39 40 41 20 42 43 22 23 24 25 45 46 47 48 49 1.392 1.3759 1.2463 1.4333 1.3565 1.0141 1.3513 1.3444 1.4574 1.3272 1.5621 1.5583 1.5342 1.0967 1.5615 1.5134 1.0875 1.5623 1.5135 1.088 1.5624 1.0923 1.0914 1.0915 1.0924 1.4069 1.3869 1.3857 1.5338 1.5341 1.0952 1.4031 1.4033 1.0847 1.0917 1.0933 1.0961 1.0945 1.0931 1.0961 1.3931 1.0839 1.0842 1.4722 1.4206 1.3918 1.4941 1.076 1.0867 1.0896 1.0882 1.0908 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 15 15 21 6 6 24 5 8 8 8 9 9 14 7 7 7 10 10 12 7 7 7 11 11 13 8 8 8 11 11 30 9 9 9 10 10 32 8 8 13 9 9 12 7 7 7 17 17 18 4 4 12 13 13 20 14 14 14 36 36 37 14 14 14 39 39 40 15 15 20 16 16 19 3 3 4 21 21 23 6 6 22 5 5 22 1 1 1 2 2 23 5 5 5 47 47 48 4 4 4 5 5 5 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 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 21 44 44 24 26 26 23 9 14 27 14 27 27 10 12 28 12 28 28 11 13 29 13 29 29 11 30 31 30 31 31 10 32 33 32 33 33 13 15 15 12 16 16 17 18 34 18 34 34 12 19 19 20 35 35 36 37 38 37 38 38 39 40 41 40 41 41 20 42 42 19 43 43 4 22 22 23 24 24 22 25 25 22 45 45 2 23 46 23 46 46 47 48 49 48 49 49 128.7284 116.907 113.9748 112.5117 120.222 126.9963 105.0559 93.5454 117.2528 109.9088 117.5178 109.9876 107.9327 100.3629 100.9321 117.3571 105.6953 114.5353 115.8542 100.3664 101.0314 117.4683 106.0715 114.2481 115.6418 103.0874 109.7466 111.8026 111.2549 112.9058 108.0096 103.2353 111.7697 109.7689 112.8569 111.1793 108.0011 106.8924 132.8749 120.1045 106.3845 132.3083 121.1627 110.419 111.1963 108.7796 110.2916 108.2472 107.8096 121.335 119.5268 119.1257 118.4913 121.0447 120.464 111.9101 110.982 110.3694 107.7888 107.8835 107.7469 110.6289 111.8697 110.7647 107.7629 107.7517 107.9033 120.4059 119.132 120.4581 120.7002 119.9014 119.3981 120.0398 120.006 119.9359 125.5344 130.7223 103.6747 111.6103 120.8686 127.4838 107.1366 120.9848 131.8658 105.7669 109.5948 107.3959 110.8905 108.5117 114.2801 109.4837 108.4367 109.6712 109.7511 109.8021 109.6749 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 21 21 44 44 15 15 44 44 24 26 6 6 26 26 6 6 6 24 24 24 5 5 9 9 9 14 14 14 27 27 27 8 8 8 14 14 14 27 27 27 8 8 8 9 9 9 27 27 27 7 7 7 12 12 12 28 28 28 7 7 10 10 28 28 7 7 7 13 13 13 29 29 29 7 7 11 11 29 29 8 8 8 30 30 30 31 31 31 8 8 15 15 8 8 13 13 9 9 12 12 7 7 7 18 18 18 34 34 34 7 7 7 17 17 17 34 34 34 4 4 12 12 13 13 35 35 15 15 42 42 3 3 4 4 21 21 24 24 21 21 23 23 6 6 6 22 22 22 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 15 15 15 15 21 21 21 21 6 6 24 24 24 24 26 26 26 26 26 26 23 23 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 12 19 12 19 3 22 3 22 23 23 22 45 22 45 47 48 49 47 48 49 22 25 10 12 28 10 12 28 10 12 28 11 13 29 11 13 29 11 13 29 17 18 34 17 18 34 17 18 34 11 30 31 11 30 31 11 30 31 13 15 13 15 13 15 10 32 33 10 32 33 10 32 33 12 16 12 16 12 16 9 32 33 9 32 33 9 32 33 9 16 9 16 4 19 4 19 20 35 20 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 20 42 20 42 19 43 19 43 16 43 16 43 23 24 23 24 6 25 6 25 5 45 5 45 1 2 46 1 2 46 -65.8675 115.4308 106.4723 -72.2294 168.9381 -12.6194 -3.5871 174.8554 1.0983 175.5374 -0.9262 -179.7674 -174.9082 6.2506 53.3045 173.0271 -67.2328 -133.1311 -13.4086 106.3316 -0.8387 -178.7779 -57.8895 50.4961 177.3665 178.5632 -73.0512 53.8191 54.8586 163.2442 -69.8855 57.7553 -51.0522 -177.7974 -178.9052 72.2872 -54.4579 -54.9244 -163.7319 69.5229 -66.5904 170.6395 52.0612 -176.8809 60.349 -58.2293 58.1108 -64.6593 176.7625 36.5881 -82.0249 158.1471 -67.9866 173.4005 53.5725 163.2431 44.6302 -75.1978 -32.9743 151.2823 71.1826 -104.5608 -160.8306 23.426 -36.4846 -158.0587 82.1303 68.297 -53.2771 -173.0881 -163.1171 75.3088 -44.5022 34.273 -150.1945 -70.0242 105.5084 162.2145 -22.2529 -0.1234 120.7141 -117.753 117.4326 -121.7298 -0.197 -120.9329 -0.0954 121.4375 -0.7244 -176.8644 175.6708 -0.4693 -2.3854 176.3214 -177.6765 1.0304 -175.426 4.5967 -0.4361 179.5866 59.0563 179.5155 -61.1028 -177.6466 -57.1874 62.1943 -59.9195 60.5398 179.9215 177.5109 -62.3328 58.0948 54.6675 174.8238 -64.7486 -63.3291 56.8272 177.2548 178.0335 -2.6867 -0.697 178.5827 0.7728 -179.0199 -179.2498 0.9576 -0.2119 179.5817 -179.4821 0.3116 -16.107 160.3747 165.45 -18.0683 177.5655 -4.6637 0.3091 178.0799 -176.693 1.9729 0.3609 179.0269 108.4795 -7.9176 -130.9413 -69.1058 174.4971 51.4733 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00039 0.00137 0.00237 0.00328 0.00346 0.00393 0.00406 0.00573 0.00909 0.01007 0.01104 0.01338 0.01459 0.01740 0.01752 0.01865 0.01887 0.01929 0.01978 0.02146 0.02338 0.02571 0.02754 0.02884 0.02918 0.03347 0.03649 0.03700 0.03838 0.03953 0.03957 0.04200 0.04314 0.04362 0.04531 0.04549 0.04628 0.04748 0.04808 0.04857 0.04902 0.04965 0.05656 0.05714 0.05796 0.05861 0.05947 0.06778 0.07052 0.07693 0.08439 0.08789 0.09474 0.10682 0.10738 0.10794 0.11521 0.11775 0.11873 0.12069 0.12121 0.12289 0.12372 0.13214 0.13391 0.13913 0.14267 0.14641 0.14823 0.15305 0.16524 0.16861 0.17537 0.17674 0.17991 0.18227 0.18365 0.18930 0.19237 0.19441 0.19705 0.19971 0.20259 0.21182 0.21622 0.21677 0.22948 0.23095 0.23766 0.24376 0.24499 0.24917 0.26554 0.26899 0.28432 0.28573 0.29622 0.29798 0.31147 0.31567 0.32431 0.32603 0.32722 0.32921 0.32979 0.33168 0.33232 0.33363 0.33694 0.33816 0.33940 0.33963 0.34180 0.34325 0.34428 0.34470 0.34579 0.34688 0.34839 0.35171 0.35429 0.35658 0.35917 0.36068 0.36482 0.37699 0.38426 0.40138 0.40694 0.41781 0.42655 0.43773 0.44286 0.44847 0.45486 0.46914 0.48484 0.52387 0.56241 0.70118 0.83758 Angle between quadratic step and forces= 70.92 degrees. 1 2 0.00045049 0.00000019 0.00000011 0.00000005 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 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 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 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 2.63051 2.60004 2.35511 2.70864 2.56340 1.91631 2.55363 2.54049 2.75408 2.50812 2.95194 2.94474 2.89914 2.07248 2.95075 2.85983 2.05501 2.95238 2.86019 2.05608 2.95246 2.06421 2.06247 2.06256 2.06439 2.65862 2.62095 2.61851 2.89840 2.89904 2.06959 2.65140 2.65181 2.04975 2.06309 2.06595 2.07140 2.06832 2.06564 2.07133 2.63252 2.04832 2.04885 2.78197 2.68448 2.63006 2.82345 2.03335 2.05362 2.05904 2.05637 2.06132 2.24673 2.04041 1.98923 1.96370 2.09827 2.21650 1.83357 1.63267 2.04645 1.91827 2.05107 1.91965 1.88378 1.75166 1.76160 2.04827 1.84473 1.99902 2.02204 1.75172 1.76333 2.05021 1.85130 1.99401 2.01833 1.79921 1.91544 1.95132 1.94176 1.97058 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-3.13253 0.00544 -0.28151 2.79835 2.88710 -0.31623 3.09885 -0.08162 0.00539 3.10811 -3.08356 0.03467 0.00634 3.12457 1.89403 -0.13753 -2.28469 -1.20545 3.04617 0.89901 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.002310 0.000450 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.477403e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 736 A 710 A 710 1120 736 95 95 2538.6801157758 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 -0.0636294866 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.207163 0.000000 3.156777 4.296824 0.000000 4.592563 5.836249 2.255184 0.000000 4.292450 4.002518 4.512661 4.351358 0.000000 3.308223 2.674920 4.220318 4.710294 1.351322 0.000000 5.424101 6.825548 5.706411 4.477406 4.773115 5.269094 0.000000 4.691885 6.344382 4.411882 3.164505 4.709185 5.076100 1.562101 0.000000 6.767414 8.172364 6.472770 4.782854 5.683680 6.415599 1.558290 2.273650 0.000000 5.768918 7.641995 5.331290 4.019664 6.266380 6.603727 2.399140 1.561470 2.449411 0.000000 7.044346 8.754070 6.619837 4.997777 6.798400 7.360789 2.396937 2.446230 1.562331 1.562377 0.000000 5.394849 6.767950 4.327552 2.458814 4.424132 5.106978 2.372141 1.513356 2.339117 2.450909 2.860139 0.000000 6.617390 7.883190 5.709947 3.743293 5.074871 5.959743 2.371012 2.346679 1.513548 2.874632 2.457835 1.406883 0.000000 5.230989 6.172801 5.863444 4.856931 3.716613 4.294883 1.534159 2.643598 2.644050 3.858423 3.858475 3.065486 3.060241 0.000000 5.437223 6.637061 3.613869 1.433349 4.323910 5.020138 3.701402 2.658967 3.663495 3.514586 4.086415 1.386946 2.420820 4.132195 0.000000 7.676096 8.757934 6.395644 4.252385 5.571253 6.636789 3.693422 3.674770 2.652220 4.108201 3.523335 2.432472 1.385654 4.115530 2.819632 0.000000 4.125074 4.957681 5.519811 5.129134 3.398135 3.491194 2.519518 3.187845 3.965213 4.480628 4.888719 3.940976 4.350468 1.533769 4.814249 5.465962 0.000000 6.581476 7.329088 7.382614 6.294555 4.694634 5.356714 2.531610 3.969536 3.144727 4.904195 4.474461 4.301523 3.850488 1.534104 5.413080 4.672476 2.517523 0.000000 6.682263 7.647953 4.609597 2.450571 4.877851 5.793611 4.659660 3.879737 4.260019 4.583098 4.807169 2.405514 2.775614 4.959395 1.403058 2.430211 5.838551 6.021661 0.000000 7.689484 8.636327 5.915396 3.730377 5.464555 6.545476 4.653999 4.267713 3.869717 4.819490 4.580291 2.783243 2.396734 4.949552 2.426460 1.403277 6.112606 5.704024 1.393070 0.000000 3.430312 4.516892 1.246270 1.356494 3.648339 3.681950 4.755009 3.552192 5.437185 4.655135 5.770554 3.243122 4.581621 4.846895 2.515437 5.229687 4.720608 6.342152 3.544212 4.788900 0.000000 3.149434 3.731702 2.357003 2.449575 2.201580 2.273397 4.456371 3.680091 5.334407 5.091867 6.013558 3.430261 4.577400 4.087341 3.003536 5.237093 3.801670 5.497328 3.918000 4.941979 1.472156 0.000000 2.359031 2.364630 2.938744 3.767987 2.125889 1.327238 5.089177 4.520805 6.226656 5.956197 6.933037 4.609369 5.703438 4.479432 4.383129 6.463825 3.712541 5.790464 5.322074 6.280688 2.572183 1.420564 0.000000 4.265712 4.519292 3.666352 3.079372 1.344368 2.241540 4.242310 3.866105 4.956712 5.366760 5.949935 3.322600 4.115228 3.556760 3.017956 4.573399 3.588118 4.762672 3.593392 4.327053 2.603390 1.391768 2.211296 0.000000 1.392006 1.375884 2.955595 4.510104 3.559649 2.455359 5.956287 5.253002 7.209784 6.513482 7.692752 5.611096 6.820522 5.517435 5.399268 7.695862 4.498635 6.846126 6.461532 7.521991 3.186888 2.614109 1.494106 3.675398 0.000000 5.561780 5.046877 5.955849 5.572026 1.457396 2.435711 5.257117 5.567526 6.042164 7.100660 7.361956 5.221297 5.528309 3.934626 5.270150 5.858608 3.799639 4.450068 5.596509 5.875534 5.033830 3.623842 3.514274 2.507862 4.860832 0.000000 5.616422 7.131374 6.311942 5.307971 5.546432 5.863665 1.096709 2.193098 2.190744 2.551831 2.550831 3.338447 3.339094 2.143015 4.668211 4.661152 2.713591 2.782983 5.692917 5.687739 5.496069 5.228005 5.676830 5.148063 6.349842 6.009322 0.000000 3.638477 5.408100 3.656129 2.969358 4.392845 4.486174 2.276839 1.087467 3.318257 2.242991 3.432123 2.215440 3.316814 2.979818 2.959338 4.576508 2.982146 4.437687 4.322934 4.968799 2.974735 3.119617 3.769281 3.639887 4.299224 5.438430 2.691053 0.000000 7.649730 8.932957 7.487743 5.771007 6.216454 7.034754 2.275121 3.319996 1.088032 3.433195 2.240741 3.312944 2.213575 2.987191 4.567448 2.942977 4.417636 2.928669 4.960444 4.307988 6.412142 6.176756 7.010382 5.622974 8.057876 6.336944 2.688382 4.324950 0.000000 5.661654 7.654665 5.685146 4.747695 6.765522 6.922512 2.805465 2.187217 3.184343 1.092332 2.207166 3.410388 3.873669 4.229491 4.452875 5.154485 4.576066 5.214993 5.610225 5.898237 5.177140 5.588102 6.250142 5.995669 6.602199 7.624493 2.528423 2.502487 4.052607 0.000000 6.028147 7.951367 5.072782 3.692429 6.693802 7.024284 3.366192 2.212531 3.223967 1.091413 2.227014 2.653792 3.242344 4.745205 3.343655 4.262723 5.339773 5.869090 4.343856 4.723941 4.510094 5.241147 6.228320 5.648458 6.722363 7.639972 3.632673 2.709610 4.216043 1.766795 0.000000 7.845510 9.557786 7.034622 5.218471 7.450938 8.101872 3.363159 3.219077 2.212920 2.226447 1.091460 3.222929 2.659574 4.744521 4.227833 3.357008 5.865819 5.312248 4.700998 4.339230 6.186603 6.576580 7.629461 6.486390 8.428081 8.011381 3.631521 4.213276 2.707173 2.966538 2.411131 0.000000 7.529366 9.278673 7.451622 5.986047 7.501934 7.992694 2.805158 3.183185 2.188332 2.206285 1.092426 3.861756 3.415719 4.232518 5.136453 4.455972 5.169943 4.599529 5.886649 5.604656 6.658222 6.831355 7.619605 6.776218 8.297616 7.991888 2.529409 4.054218 2.498853 2.353049 2.964767 1.766814 0.000000 5.297939 6.044523 5.481768 4.322314 2.996699 3.850180 2.152871 2.829072 2.875921 4.194858 4.216032 2.707500 2.730070 1.095178 3.516919 3.545050 2.145643 2.140242 4.169275 4.177811 4.356172 3.509934 4.086223 2.711216 5.329083 3.200077 3.045028 3.173957 3.260614 4.772638 4.909111 4.935936 4.803428 0.000000 8.632356 9.674803 7.474338 5.336859 6.333591 7.458716 4.229665 4.497679 2.971041 4.779202 3.871433 3.419889 2.155640 4.602921 3.904274 1.084682 6.064144 4.824646 3.412877 2.165440 6.300179 6.228478 7.400973 5.454949 8.666443 6.418067 5.096556 5.467221 2.867902 5.778183 5.006276 3.595957 4.644330 4.116293 0.000000 3.099562 4.145326 4.494465 4.367458 3.082862 2.942905 2.779928 2.865564 4.246093 4.243154 4.975053 3.649470 4.399529 2.189524 4.323949 5.541659 1.091741 3.482152 5.477862 5.992545 3.800296 2.964996 2.837754 3.107972 3.518978 3.886858 3.070509 2.329399 4.913533 4.334641 4.951503 5.909549 5.383013 2.503733 6.296067 0.000000 4.413625 4.737643 5.974230 5.728565 3.026816 3.086327 3.478247 4.176438 4.803709 5.534670 5.874240 4.718499 5.067440 2.179104 5.441056 6.027122 1.093255 2.749303 6.338943 6.592702 5.184034 4.022613 3.685536 3.615405 4.535745 3.131953 3.722301 3.941869 5.129911 5.667536 6.365471 6.818343 6.163828 2.494790 6.576733 1.765329 0.000000 4.419341 5.407908 6.175842 5.893589 4.444103 4.368587 2.774955 3.570252 4.265813 4.587511 4.979713 4.608961 4.957646 2.173554 5.612200 6.168537 1.096137 2.781425 6.706614 6.941119 5.496682 4.713917 4.520080 4.648757 5.046732 4.803432 2.512435 3.348532 4.649312 4.438106 5.533629 6.034016 5.037450 3.061854 6.700335 1.768724 1.768410 0.000000 6.753360 7.170571 7.731690 6.803649 4.441253 5.100621 3.485041 4.800989 4.161925 5.882991 5.538632 5.036607 4.663888 2.175905 5.994092 5.344512 2.724852 1.094510 6.531769 6.243915 6.701159 5.658444 5.771764 4.796034 6.863102 3.907404 3.761045 5.128522 3.933137 6.188228 6.818937 6.357643 5.692787 2.502243 5.483730 3.734555 2.500804 3.078428 0.000000 7.412998 8.199500 7.846545 6.478508 5.224584 6.070555 2.820885 4.241354 2.847314 5.012630 4.281949 4.297493 3.509158 2.190343 5.403571 4.097120 3.481662 1.093089 5.797455 5.239029 6.728655 5.983826 6.473525 5.131168 7.626528 4.897590 3.209280 4.916119 2.326901 5.470331 5.918002 4.953228 4.441080 2.477908 4.039687 4.341977 3.742091 3.806223 1.767141 0.000000 6.853552 7.731397 7.941214 6.958744 5.550077 6.036045 2.772061 4.293440 3.459250 4.995163 4.529214 4.916771 4.487346 2.178813 6.139590 5.429122 2.808405 1.096102 6.858190 6.552648 6.985518 6.216164 6.409263 5.644189 7.300375 5.371392 2.575762 4.727765 3.175830 5.097761 6.041999 5.445566 4.396723 3.060980 5.534789 3.817332 3.148310 2.625936 1.769449 1.770007 0.000000 7.004782 7.815373 4.577126 2.654679 5.203085 6.069010 5.669750 4.790571 5.340713 5.494845 5.830638 3.383506 3.859463 5.886326 2.150395 3.413743 6.639816 6.980218 1.083925 2.155548 3.661168 4.154383 5.544604 3.927509 6.629091 5.969657 6.698055 5.083627 6.039971 6.489852 5.134920 5.675974 6.917729 5.036143 4.310365 6.184778 7.063400 7.551504 7.408852 6.785087 7.850849 0.000000 8.652853 9.474686 6.736677 4.593524 6.157280 7.306863 5.668336 5.349808 4.789713 5.847443 5.501195 3.867319 3.382330 5.879155 3.404099 2.159072 7.072133 6.497153 2.144516 1.084205 5.643453 5.780531 7.110897 5.078023 8.388281 6.433768 6.697541 6.047069 5.079415 6.933706 5.702603 5.141581 6.493663 5.055524 2.493748 6.988321 7.472524 7.927195 6.962247 5.931286 7.381205 2.474756 0.000000 5.081589 6.446287 2.398087 1.014067 5.329079 5.603371 5.168072 3.730518 5.354385 4.249257 5.307864 3.107920 4.337628 5.730354 2.097231 4.778642 6.001028 7.165752 2.882698 4.173156 1.996570 3.332671 4.558599 4.070332 5.084042 6.571779 5.921001 3.537517 6.370761 4.935904 3.671419 5.392601 6.293063 5.262133 5.843040 5.203741 6.659603 6.685127 7.737074 7.314744 7.773286 2.898457 4.956060 0.000000 5.241178 5.594784 4.267002 3.104809 2.110568 3.247764 4.183569 3.893678 4.564558 5.296707 5.651473 2.987162 3.518628 3.587571 2.617051 3.713890 4.044893 4.652522 2.840590 3.388234 3.086532 2.256920 3.277287 1.076003 4.721173 2.788094 5.204583 3.956199 5.148761 6.075253 5.540872 6.056189 6.541087 2.570792 4.555476 3.753485 4.133889 5.112583 4.750408 4.789898 5.624655 3.238043 4.070398 4.075231 0.000000 2.005789 2.005864 2.528651 4.471377 4.242708 3.260780 6.670607 5.769190 7.818235 6.929659 8.194112 6.002583 7.294585 6.365624 5.574027 8.091301 5.466599 7.755620 6.573111 7.757301 3.128433 2.954887 2.179139 4.160145 1.086729 5.600095 7.110320 4.810331 8.726583 7.052754 6.973630 8.839151 8.863949 6.098707 9.110485 4.444358 5.563339 6.031114 7.819447 8.472496 8.243143 6.585176 8.577228 4.873911 5.140301 0.000000 5.983578 5.058687 6.461047 6.325915 2.090579 2.690753 6.319914 6.581140 7.131347 8.128328 8.440756 6.231232 6.585181 4.981411 6.158739 6.851816 4.689353 5.430578 6.423576 6.758697 5.663386 4.235628 3.895431 3.260670 5.104260 1.089595 7.038603 6.367739 7.417178 8.627467 8.636894 9.086437 9.070949 4.286072 7.401536 4.721861 3.902829 5.635909 4.777967 5.896151 6.310889 6.665724 7.235472 7.296967 3.615503 5.784716 0.000000 6.312605 5.979094 6.263865 5.514288 2.076359 3.313775 5.258802 5.600131 5.769572 7.070500 7.162744 4.999974 5.107534 4.021523 4.995464 5.205146 4.286734 4.425315 5.072075 5.172227 5.220988 3.951928 4.194678 2.622410 5.635106 1.088185 6.122200 5.658454 5.981676 7.720331 7.566125 7.697526 7.850136 3.112989 5.679306 4.442699 3.774541 5.322442 3.952786 4.628400 5.453258 5.442486 5.612135 6.503169 2.457970 6.287718 1.781216 0.000000 5.617498 5.220455 6.456374 6.058940 2.093833 2.786408 4.897770 5.468883 5.790631 6.963318 7.139619 5.355499 5.551051 3.434785 5.672275 6.029343 3.197858 3.714404 6.126584 6.289739 5.536254 4.130487 3.899405 3.124715 5.131579 1.090804 5.510567 5.371310 5.986382 7.386890 7.636591 7.882799 7.639215 2.947083 6.505266 3.545665 2.363974 4.091850 3.031284 4.291345 4.547133 6.646370 6.918451 7.069838 3.424503 6.009030 1.783915 1.781371 0.000000 C20H23F2N3O 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 0 336.23030639999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.2687,-.1448,-2.1101;-4.9084,.4678,-.7656;-2.0767,-2.7636,-.8115;.0209,-2.5636,-.0077;-1.8791,.9012,1.8142;-2.9542,.9474,.9968;1.8478,1.3667,-1.1313;1.3751,-.0893,-1.4424;3.251,.908,-.6325;2.4768,-.5316,-2.4567;3.7662,.152,-1.8988;1.7132,-.7848,-.1416;2.8675,-.1618,.3672;.9879,2.1935,-.1666;1.1669,-1.8784,.5136;3.4743,-.6145,1.5277;-.3818,2.4895,-.7901;1.6901,3.5013,.2206;1.7676,-2.3362,1.696;2.9063,-1.7093,2.1969;-1.2482,-2.1067,-.1516;-1.6556,-.8516,.501;-2.8335,-.1134,.2083;-1.0746,-.1425,1.5481;-3.8372,-.3901,-.8633;-1.6313,1.9803,2.7619;1.9486,1.934,-2.0645;.3556,-.2185,-1.7981;3.9283,1.6757,-.264;2.2311,-.1595,-3.4539;2.5627,-1.6181,-2.5136;4.5522,-.5637,-1.6512;4.1751,.8678,-2.6157;.8297,1.6144,.7494;4.368,-.1368,1.9146;-.9228,1.5743,-1.0382;-1.0056,3.0714,-.1064;-.2638,3.0712,-1.7117;1.0506,4.1037,.8734;2.6288,3.3183,.7499;1.9164,4.0993,-.6698;1.3272,-3.1764,2.2206;3.3531,-2.0723,3.1156;.1809,-3.4739,-.4249;-.1794,-.3119,2.1206;-4.2118,-1.4102,-.8721;-2.5219,2.1434,3.3681;-.799,1.6925,3.4012;-1.3801,2.8936,2.2209; 0.3091178 0.1675578 0.1542387 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= 710 RedAO= T EigKep= 1.13D-06 NBF= 710 NBsUse= 707 1.00D-06 EigRej= 7.24D-07 NBFU= 707 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= 734 734 734 734 734 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1215.55080822952 -1215.55080822964 -0.000000000122 -1215.55080823 2 1.210501711090e+03 -7.914933246936e+03 2.950251170146e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323523334 LenY= 11322980902 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. 15163 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 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= 5.81D-14 1.00D-09 XBig12= 2.40D+02 5.34D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 5.81D-14 1.00D-09 XBig12= 4.30D+01 1.34D+00. 147 vectors produced by pass 2 Test12= 5.81D-14 1.00D-09 XBig12= 3.50D-01 6.78D-02. 147 vectors produced by pass 3 Test12= 5.81D-14 1.00D-09 XBig12= 1.80D-03 4.53D-03. 147 vectors produced by pass 4 Test12= 5.81D-14 1.00D-09 XBig12= 4.49D-06 1.45D-04. 127 vectors produced by pass 5 Test12= 5.81D-14 1.00D-09 XBig12= 8.48D-09 4.75D-06. 42 vectors produced by pass 6 Test12= 5.81D-14 1.00D-09 XBig12= 1.26D-11 2.23D-07. 3 vectors produced by pass 7 Test12= 5.81D-14 1.00D-09 XBig12= 1.77D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 907 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 369.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 380.670 7.147 367.593 34.613 3.712 361.386 387.147 10.643 376.425 40.378 4.908 372.153 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT74345.700S 2021-12-24T03:26:03.000 -24.69728 -24.69269 -19.10361 -14.41108 -14.35207 -14.35013 -10.34403 -10.29756 -10.22489 -10.22282 -10.21844 -10.20667 -10.19537 -10.17756 -10.17608 -10.17590 -10.17552 -10.17442 -10.17415 -10.17216 -10.16649 -10.16265 -10.16167 -10.16121 -10.14687 -10.14450 -1.25970 -1.20288 -1.07545 -1.05156 -0.94331 -0.89187 -0.86934 -0.83522 -0.81406 -0.78617 -0.75825 -0.75306 -0.74153 -0.71080 -0.70067 -0.68984 -0.67325 -0.65354 -0.62969 -0.60730 -0.59885 -0.59097 -0.58469 -0.55795 -0.55582 -0.54929 -0.54869 -0.53807 -0.52256 -0.50853 -0.49481 -0.49159 -0.47905 -0.47840 -0.45774 -0.45607 -0.44991 -0.44117 -0.43771 -0.43544 -0.42796 -0.42748 -0.41646 -0.41311 -0.41020 -0.40693 -0.40167 -0.39710 -0.39336 -0.37497 -0.37398 -0.37095 -0.36405 -0.35829 -0.35493 -0.34014 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1.84324 1.85359 1.86756 1.86996 1.87824 1.88794 1.88995 1.89733 1.90355 1.90901 1.91921 1.93092 1.93437 1.94401 1.95389 1.95909 1.96476 1.97250 1.97875 1.98244 1.98719 2.00138 2.01107 2.01438 2.01980 2.02770 2.03099 2.03431 2.03838 2.05531 2.06000 2.07152 2.07925 2.09260 2.09703 2.10442 2.11011 2.11632 2.13741 2.14167 2.15870 2.17481 2.17836 2.18421 2.19751 2.20847 2.21455 2.22292 2.23561 2.24097 2.25916 2.26692 2.27580 2.28402 2.29311 2.30285 2.31556 2.32575 2.33905 2.36004 2.36578 2.37604 2.40257 2.41580 2.42009 2.43315 2.44035 2.45625 2.46602 2.46991 2.47291 2.48740 2.49522 2.50241 2.51109 2.51627 2.53069 2.54039 2.55034 2.56241 2.56433 2.58009 2.58836 2.59790 2.60406 2.61609 2.62500 2.63419 2.63763 2.65757 2.65887 2.67975 2.68900 2.69291 2.70027 2.71921 2.72917 2.73583 2.74107 2.74793 2.75171 2.75555 2.76818 2.77333 2.78160 2.78894 2.79249 2.79519 2.80156 2.81074 2.81383 2.82856 2.83451 2.83995 2.85756 2.86081 2.86873 2.88133 2.89108 2.90138 2.91777 2.92089 2.92842 2.94047 2.95433 2.95848 2.96558 2.97248 2.98308 2.99150 2.99631 3.00713 3.02880 3.03709 3.05453 3.05985 3.06748 3.07465 3.09128 3.10354 3.11245 3.12763 3.15150 3.16500 3.18612 3.18856 3.22037 3.22462 3.24322 3.25978 3.27705 3.28791 3.29530 3.32384 3.33444 3.33984 3.38475 3.39072 3.41635 3.42526 3.46618 3.48110 3.52475 3.52604 3.55150 3.57601 3.62573 3.66002 3.66591 3.68263 3.70512 3.71164 3.76339 3.77877 3.78332 3.78674 3.80688 3.81317 3.81800 3.82706 3.83995 3.85076 3.86513 3.87033 3.89976 3.92206 3.93124 3.97304 3.97969 4.01474 4.03977 4.04747 4.05039 4.05860 4.09604 4.10419 4.11789 4.12849 4.15521 4.17379 4.24055 4.24734 4.30542 4.31042 4.33535 4.36674 4.36998 4.38804 4.43779 4.61421 4.78947 4.82235 4.86776 4.90950 4.99629 5.12211 5.13364 5.25760 5.45188 5.80948 6.33368 6.39321 6.40517 6.42842 6.56902 6.72598 23.63126 23.68038 23.81772 23.85773 23.88187 23.89155 23.89514 23.94911 23.95680 23.96301 23.97603 23.99505 24.01313 24.02778 24.04898 24.09272 24.11263 24.12422 24.13992 24.20813 35.53578 35.59442 35.67186 50.03794 66.78350 66.81813 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 F O N N N 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 H -0.138158 -0.157235 -0.468497 -0.231569 0.304278 -0.311918 0.055344 -0.629132 -0.381662 -0.670286 -0.426699 1.015447 0.127101 0.410803 -0.512883 0.009744 -0.716395 -0.442143 -0.134404 -0.188965 0.107965 0.663678 -0.177525 -0.672438 -0.201856 -0.319339 0.153044 0.181755 0.159871 0.163415 0.155241 0.154126 0.157766 0.118256 0.152002 0.141682 0.148629 0.151476 0.147448 0.149881 0.152534 0.159734 0.164258 0.379916 0.238437 0.252176 0.200895 0.196228 0.207973 -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 F F O N N N C C C C C C C C C C C C C C C C C C C C -0.138158 -0.157235 -0.468497 0.148347 0.304278 -0.311918 0.208388 -0.447377 -0.221792 -0.351630 -0.114807 1.015447 0.127101 0.529059 -0.512883 0.161746 -0.274607 0.007721 0.025330 -0.024706 0.107965 0.663678 -0.177525 -0.434001 0.050320 0.285757 0.00000 3.65920768e+00 8.46567411e-01 2.53301570e+00 3.80669770e+02 7.14686507e+00 3.67592969e+02 3.46130217e+01 3.71208415e+00 3.61386401e+02 -5.9346 -0.0004 0.0006 0.0006 8.0998 9.4525 19.8825 33.0473 42.9775 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 19.6437 32.8492 42.9636 63.3961 77.7862 78.5766 84.6069 88.0296 120.1566 125.9983 150.1745 179.7128 185.3453 194.4390 197.8528 232.5352 242.5373 251.5706 261.2329 280.8499 291.8974 329.1908 351.5445 367.4522 380.9944 402.2720 428.7964 436.1954 447.0230 474.6812 493.4340 503.6673 525.4800 542.7129 552.7616 582.2181 598.0021 618.9716 628.1027 664.7168 681.6845 708.8885 736.2920 754.0394 774.2389 779.2090 813.7874 831.7664 839.7293 860.8559 868.8109 872.6050 877.8586 886.5632 901.6727 920.1852 924.9103 938.9350 955.8332 960.4671 977.4382 979.7361 990.7096 1009.8807 1014.7085 1036.4307 1045.6687 1065.4983 1078.6899 1098.2587 1123.5668 1129.0534 1138.1604 1148.8487 1152.2421 1164.1380 1169.7591 1182.0178 1188.3113 1193.3287 1211.8221 1222.7882 1235.3065 1246.5242 1258.9850 1283.4545 1297.7334 1309.4921 1311.6541 1330.4095 1332.9505 1335.2510 1354.9794 1360.6692 1371.8606 1379.3310 1396.7138 1408.8267 1414.6326 1422.5627 1438.2198 1449.9025 1462.2396 1465.8826 1476.9709 1478.3241 1479.0458 1487.0820 1490.0507 1493.9160 1502.3580 1503.0726 1514.9306 1527.9380 1562.6137 1598.1452 1626.9240 1640.6984 3009.8671 3014.3045 3016.5695 3034.3489 3043.5865 3054.8726 3063.1413 3069.0272 3078.9316 3083.2193 3085.6516 3100.3493 3105.0734 3119.3479 3127.0418 3138.4894 3161.5489 3165.0965 3167.0836 3178.7456 3191.4991 3283.7482 3560.5660 7.2766 4.1368 7.9179 4.9263 3.8707 2.5687 1.7853 2.9939 3.0144 7.3021 4.8751 5.0722 3.0383 4.7875 2.9826 2.6048 1.8570 2.1044 3.3969 1.4683 1.9449 2.3430 6.7769 5.1958 4.6478 3.8998 3.5606 3.4435 3.7545 2.5031 1.6982 3.5284 4.5449 4.1772 7.1973 4.8408 4.1377 4.8934 3.8761 5.9264 5.7554 4.5253 5.6972 5.2064 1.6068 4.2159 1.5374 3.9893 4.1559 3.0601 2.9689 1.7732 1.9687 3.0041 3.3203 1.9735 1.6077 1.2457 2.3344 7.1800 1.8031 2.5244 1.3803 1.7741 2.0577 6.8608 7.9920 2.3954 2.0762 1.5586 1.2266 1.8505 1.4563 1.3984 3.2261 1.6099 1.8847 1.7865 1.5661 1.6375 1.8136 1.4921 1.1801 2.3080 1.6841 1.9593 1.4479 1.3506 3.0303 1.6303 1.6443 1.6718 1.3290 1.2349 3.5890 3.5222 1.2505 1.3210 1.2903 2.3377 2.7539 1.7054 2.6465 1.0405 1.3107 1.1168 1.0812 1.0419 1.0692 1.1370 2.1993 1.1784 1.7222 10.0881 4.9399 5.2038 6.5735 7.7896 1.0382 1.0704 1.0548 1.0803 1.0595 1.0606 1.0332 1.1000 1.0960 1.1074 1.1005 1.1071 1.0994 1.0884 1.0894 1.1056 1.0886 1.1059 1.0877 1.0917 1.0966 1.1010 1.0758 0.0017 0.0026 0.0086 0.0117 0.0138 0.0093 0.0075 0.0137 0.0256 0.0683 0.0648 0.0965 0.0615 0.1066 0.0688 0.0830 0.0644 0.0785 0.1366 0.0682 0.0976 0.1496 0.4935 0.4133 0.3975 0.3718 0.3857 0.3860 0.4420 0.3323 0.2436 0.5274 0.7394 0.7249 1.2957 0.9668 0.8718 1.1046 0.9010 1.5428 1.5758 1.3398 1.8197 1.7441 0.5675 1.5081 0.5999 1.6261 1.7266 1.3361 1.3204 0.7955 0.8939 1.3912 1.5904 0.9846 0.8103 0.6470 1.2566 3.9025 1.0150 1.4277 0.7982 1.0660 1.2483 4.3422 5.1487 1.6022 1.4233 1.1076 0.9123 1.3898 1.1115 1.0874 2.5236 1.2855 1.5194 1.4706 1.3030 1.3739 1.5691 1.3145 1.0610 2.1129 1.5728 1.9016 1.4367 1.3645 3.0716 1.7002 1.7213 1.7561 1.4376 1.3470 3.9797 3.9482 1.4373 1.5447 1.5213 2.7872 3.3563 2.1123 3.3340 1.3174 1.6846 1.4380 1.3936 1.3575 1.3987 1.4951 2.9247 1.5686 2.3287 13.8762 7.1068 7.8307 10.2514 12.3545 5.5417 5.7301 5.6555 5.8602 5.7826 5.8315 5.7118 6.1043 6.1217 6.2022 6.1735 6.2699 6.2451 6.2398 6.2763 6.4163 6.4107 6.5277 6.4281 6.4994 6.5807 6.9946 8.0357 2.6037 0.4521 0.9338 2.5090 1.3415 1.4740 0.5475 0.3722 0.8017 1.7543 4.5902 5.0652 2.5013 0.3540 0.3841 0.6888 0.2738 1.8266 6.2296 1.0324 0.2887 0.4983 12.5187 8.1849 4.3964 4.0637 10.1401 7.1734 10.4531 35.4939 117.3495 27.4603 21.8598 1.6295 0.5636 4.7382 0.9691 13.6340 1.4347 16.5331 31.2029 35.4027 1.9296 54.5297 54.6484 51.7826 11.9993 22.8599 13.6371 42.7135 9.5483 8.5016 44.8722 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Gaussian 16 24-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C20H23F2N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.23030639999973 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isopyrazam_syn/wate #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 isopyrazam_syn CONF13 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 19 16 14 14 14 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 1 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 736 A 710 A 710 1120 736 95 95 2538.6801157758 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 -0.0636294866 PCM SMD-Coulomb. 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3.031284 4.291345 4.547133 6.646370 6.918451 7.069838 3.424503 6.009030 1.783915 1.781371 0.000000 C20H23F2N3O 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 0 336.23030639999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.2687,-.1448,-2.1101;-4.9084,.4678,-.7656;-2.0767,-2.7636,-.8115;.0209,-2.5636,-.0077;-1.8791,.9012,1.8142;-2.9542,.9474,.9968;1.8478,1.3667,-1.1313;1.3751,-.0893,-1.4424;3.251,.908,-.6325;2.4768,-.5316,-2.4567;3.7662,.152,-1.8988;1.7132,-.7848,-.1416;2.8675,-.1618,.3672;.9879,2.1935,-.1666;1.1669,-1.8784,.5136;3.4743,-.6145,1.5277;-.3818,2.4895,-.7901;1.6901,3.5013,.2206;1.7676,-2.3362,1.696;2.9063,-1.7093,2.1969;-1.2482,-2.1067,-.1516;-1.6556,-.8516,.501;-2.8335,-.1134,.2083;-1.0746,-.1425,1.5481;-3.8372,-.3901,-.8633;-1.6313,1.9803,2.7619;1.9486,1.934,-2.0645;.3556,-.2185,-1.7981;3.9283,1.6757,-.264;2.2311,-.1595,-3.4539;2.5627,-1.6181,-2.5136;4.5522,-.5637,-1.6512;4.1751,.8678,-2.6157;.8297,1.6144,.7494;4.368,-.1368,1.9146;-.9228,1.5743,-1.0382;-1.0056,3.0714,-.1064;-.2638,3.0712,-1.7117;1.0506,4.1037,.8734;2.6288,3.3183,.7499;1.9164,4.0993,-.6698;1.3272,-3.1764,2.2206;3.3531,-2.0723,3.1156;.1809,-3.4739,-.4249;-.1794,-.3119,2.1206;-4.2118,-1.4102,-.8721;-2.5219,2.1434,3.3681;-.799,1.6925,3.4012;-1.3801,2.8936,2.2209; 0.3091178 0.1675578 0.1542387 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= 710 RedAO= T EigKep= 1.13D-06 NBF= 710 NBsUse= 707 1.00D-06 EigRej= 7.24D-07 NBFU= 707 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= 734 734 734 734 734 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1215.55080822968 -1215.55080823 1 1.210501711310e+03 -7.914933246793e+03 2.950251169783e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323523334 LenY= 11322980902 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.08999 1.10081 1.11751 1.11883 1.12576 1.13425 1.14183 1.14464 1.15810 1.16931 1.17901 1.18511 1.19592 1.19849 1.20717 1.20798 1.22533 1.23630 1.24640 1.25368 1.26975 1.28776 1.29831 1.30983 1.31259 1.31824 1.33332 1.35269 1.35793 1.36695 1.37668 1.39518 1.41031 1.41117 1.41852 1.42634 1.43427 1.44042 1.45856 1.46709 1.46950 1.47327 1.48316 1.48515 1.49564 1.50852 1.50931 1.51444 1.52125 1.52581 1.53668 1.54073 1.54377 1.54999 1.55657 1.56393 1.56626 1.57193 1.57793 1.58517 1.58737 1.59502 1.60208 1.60357 1.60955 1.61076 1.61781 1.62693 1.63233 1.63713 1.65045 1.65205 1.66466 1.66841 1.67503 1.67734 1.67947 1.68859 1.69090 1.69312 1.70367 1.71046 1.71319 1.72166 1.73292 1.73884 1.74125 1.74247 1.74710 1.76396 1.76619 1.76941 1.78899 1.79508 1.80829 1.81111 1.81228 1.82419 1.83319 1.83770 1.84324 1.85359 1.86756 1.86996 1.87824 1.88794 1.88995 1.89733 1.90355 1.90901 1.91921 1.93092 1.93437 1.94401 1.95389 1.95909 1.96476 1.97250 1.97875 1.98244 1.98719 2.00138 2.01107 2.01438 2.01980 2.02770 2.03099 2.03431 2.03838 2.05531 2.06000 2.07152 2.07925 2.09260 2.09703 2.10442 2.11011 2.11632 2.13741 2.14167 2.15870 2.17481 2.17836 2.18421 2.19751 2.20847 2.21455 2.22292 2.23561 2.24097 2.25916 2.26692 2.27580 2.28402 2.29311 2.30285 2.31556 2.32575 2.33905 2.36004 2.36578 2.37604 2.40257 2.41580 2.42009 2.43315 2.44035 2.45625 2.46602 2.46991 2.47291 2.48740 2.49522 2.50241 2.51109 2.51627 2.53069 2.54039 2.55034 2.56241 2.56433 2.58009 2.58836 2.59790 2.60406 2.61609 2.62500 2.63419 2.63763 2.65757 2.65887 2.67975 2.68900 2.69291 2.70027 2.71921 2.72917 2.73583 2.74107 2.74793 2.75171 2.75555 2.76818 2.77333 2.78160 2.78894 2.79249 2.79519 2.80156 2.81074 2.81383 2.82856 2.83451 2.83995 2.85756 2.86081 2.86873 2.88133 2.89108 2.90138 2.91777 2.92089 2.92842 2.94047 2.95433 2.95848 2.96558 2.97248 2.98308 2.99150 2.99631 3.00713 3.02880 3.03709 3.05453 3.05985 3.06748 3.07465 3.09128 3.10354 3.11245 3.12763 3.15150 3.16500 3.18612 3.18856 3.22037 3.22462 3.24322 3.25978 3.27705 3.28791 3.29530 3.32384 3.33444 3.33984 3.38475 3.39072 3.41635 3.42526 3.46618 3.48110 3.52475 3.52604 3.55150 3.57601 3.62573 3.66002 3.66591 3.68263 3.70512 3.71164 3.76339 3.77877 3.78332 3.78674 3.80688 3.81317 3.81800 3.82706 3.83995 3.85076 3.86513 3.87033 3.89976 3.92206 3.93124 3.97304 3.97969 4.01474 4.03977 4.04747 4.05039 4.05860 4.09604 4.10419 4.11789 4.12849 4.15521 4.17379 4.24055 4.24734 4.30542 4.31042 4.33535 4.36674 4.36998 4.38804 4.43779 4.61421 4.78947 4.82235 4.86776 4.90950 4.99629 5.12211 5.13364 5.25760 5.45188 5.80948 6.33368 6.39321 6.40517 6.42842 6.56902 6.72598 23.63126 23.68038 23.81772 23.85773 23.88187 23.89155 23.89514 23.94911 23.95680 23.96301 23.97603 23.99505 24.01313 24.02778 24.04898 24.09272 24.11263 24.12422 24.13992 24.20813 35.53578 35.59442 35.67186 50.03794 66.78350 66.81813 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 F O N N N 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 H -0.138158 -0.157235 -0.468497 -0.231569 0.304278 -0.311918 0.055344 -0.629132 -0.381662 -0.670286 -0.426699 1.015447 0.127101 0.410803 -0.512882 0.009744 -0.716395 -0.442143 -0.134404 -0.188965 0.107965 0.663678 -0.177525 -0.672438 -0.201856 -0.319339 0.153044 0.181755 0.159871 0.163415 0.155241 0.154126 0.157766 0.118256 0.152002 0.141682 0.148629 0.151476 0.147448 0.149881 0.152534 0.159734 0.164258 0.379916 0.238437 0.252176 0.200895 0.196228 0.207973 -0.00000 9.3008 2.1518 6.4383 11.5146 -176.5578 -154.5808 -143.3676 -1.7815 -10.6315 -0.7308 -18.3891 3.5879 14.8011 -1.7815 -10.6315 -0.7308 69.0359 8.8706 34.8517 14.8755 -7.8648 28.1038 -0.1299 17.8971 23.7446 -7.9769 -6173.1012 -2777.6996 -1874.7147 207.1515 58.1282 -139.2671 -6.8244 3.7927 30.5178 -1525.4330 -1283.0769 -737.7109 -6.2659 -33.1323 -58.0486 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2021-12-24T00:00:00.000 0 Wavefunction isopyrazam_syn CONF13 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1215.5508082 RMSD=3.778e-09 Dipole=-2.9192506,-2.1283586,-2.7332602 Quadrupole=-7.3820046,1.2185518,6.1634529,-9.5584542,-9.12443,0.6981582 PG=C01 [X(C20H23F2N3O1)] 0 2.4617146933 2.2589868624 1.8988664778 0 4.209575057 2.5320013978 0.5790118252 0 2.3349775022 -0.8444466114 2.4626731352 0 0.5528283395 -1.9056862385 1.5774796516 0 1.9890245699 0.2969196181 -1.8895341061 0 2.7558775127 1.1820163294 -1.2152850124 0 -2.3994393841 0.9871473562 -0.1437975452 0 -1.6946874096 0.2571982664 1.0439135604 0 -3.4600235387 -0.1387173913 -0.3331568827 0 -2.8919974418 0.1143718333 2.0360006057 0 -4.1046590196 -0.1598976899 1.0898238928 0 -1.4870994073 -1.1199661015 0.4518211542 0 -2.5727596175 -1.3625500523 -0.4094647303 0 -1.5332040949 1.3559333716 -1.3551101241 0 -0.5365873707 -2.1065998647 0.6679208944 0 -2.7120992397 -2.5763170578 -1.0632166052 0 -0.4989028889 2.4206457166 -0.9690324651 0 -2.395395563 1.8507797612 -2.5235393809 0 -0.6629685743 -3.3344474986 0.000844546 0 -1.7372299056 -3.5641414385 -0.855804543 0 1.5860098149 -1.0316549308 1.4843127916 0 1.8426116523 -0.3300201594 0.215807231 0 2.6825656537 0.8042652633 0.054946881 0 1.4174044862 -0.6108872318 -1.079310621 0 3.3909697503 1.5700655284 1.1245577713 0 1.758177464 0.4655734014 -3.3186141131 0 -2.8846722314 1.9026524347 0.2156050319 0 -0.8113249063 0.7294656092 1.467254878 0 -4.1744321291 -0.0236924648 -1.1456851969 0 -3.0250940148 1.0461125255 2.5903774038 0 -2.7267577044 -0.6872231227 2.7580287061 0 -4.5972381445 -1.1116070934 1.2969487836 0 -4.8533127383 0.6317979246 1.1681257307 0 -0.9964643516 0.4619621302 -1.6899854458 0 -3.5534469746 -2.7636697265 -1.7216757139 0 0.1569378145 2.0791416573 -0.1658228319 0 0.1294179972 2.6842151602 -1.8239892695 0 -1.0003725334 3.3340192316 -0.6287481294 0 -1.7659033101 2.1526921364 -3.366474943 0 -3.0811481897 1.0775889078 -2.8795763008 0 -2.9930798326 2.7196502808 -2.2247457442 0 0.0922978035 -4.0971401718 0.1517304907 0 -1.8151650651 -4.5164422081 -1.3681998616 0 0.5082273633 -2.3980885683 2.46285124 0 0.7807405727 -1.3830560457 -1.474528211 0 3.9823571359 0.9549312211 1.7974990848 0 2.714329135 0.5592135369 -3.8326391617 0 1.2267753478 -0.4096574358 -3.6870300277 0 1.1571260284 1.3594682535 -3.4904931378 Gaussian 16 24-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C20H23F2N3O)] 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 0 336.23030639999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4617,2.259,1.8989;4.2096,2.532,.579;2.335,-.8444,2.4627;.5528,-1.9057,1.5775;1.989,.2969,-1.8895;2.7559,1.182,-1.2153;-2.3994,.9871,-.1438;-1.6947,.2572,1.0439;-3.46,-.1387,-.3332;-2.892,.1144,2.036;-4.1047,-.1599,1.0898;-1.4871,-1.12,.4518;-2.5728,-1.3625,-.4095;-1.5332,1.3559,-1.3551;-.5366,-2.1066,.6679;-2.7121,-2.5763,-1.0632;-.4989,2.4206,-.969;-2.3954,1.8508,-2.5235;-.663,-3.3344,.0008;-1.7372,-3.5641,-.8558;1.586,-1.0317,1.4843;1.8426,-.33,.2158;2.6826,.8043,.0549;1.4174,-.6109,-1.0793;3.391,1.5701,1.1246;1.7582,.4656,-3.3186;-2.8847,1.9027,.2156;-.8113,.7295,1.4673;-4.1744,-.0237,-1.1457;-3.0251,1.0461,2.5904;-2.7268,-.6872,2.758;-4.5972,-1.1116,1.2969;-4.8533,.6318,1.1681;-.9965,.462,-1.69;-3.5534,-2.7637,-1.7217;.1569,2.0791,-.1658;.1294,2.6842,-1.824;-1.0004,3.334,-.6287;-1.7659,2.1527,-3.3665;-3.0811,1.0776,-2.8796;-2.9931,2.7197,-2.2247;.0923,-4.0971,.1517;-1.8152,-4.5164,-1.3682;.5082,-2.3981,2.4629;.7807,-1.3831,-1.4745;3.9824,.9549,1.7975;2.7143,.5592,-3.8326;1.2268,-.4097,-3.687;1.1571,1.3595,-3.4905; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isopyrazam_syn/wate #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 isopyrazam_syn CONF13 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 19 16 14 14 14 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 1 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 736 A 710 A 710 1120 736 95 95 2538.6801157758 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 -0.0636294866 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.207163 0.000000 3.156777 4.296824 0.000000 4.592563 5.836249 2.255184 0.000000 4.292450 4.002518 4.512661 4.351358 0.000000 3.308223 2.674920 4.220318 4.710294 1.351322 0.000000 5.424101 6.825548 5.706411 4.477406 4.773115 5.269094 0.000000 4.691885 6.344382 4.411882 3.164505 4.709185 5.076100 1.562101 0.000000 6.767414 8.172364 6.472770 4.782854 5.683680 6.415599 1.558290 2.273650 0.000000 5.768918 7.641995 5.331290 4.019664 6.266380 6.603727 2.399140 1.561470 2.449411 0.000000 7.044346 8.754070 6.619837 4.997777 6.798400 7.360789 2.396937 2.446230 1.562331 1.562377 0.000000 5.394849 6.767950 4.327552 2.458814 4.424132 5.106978 2.372141 1.513356 2.339117 2.450909 2.860139 0.000000 6.617390 7.883190 5.709947 3.743293 5.074871 5.959743 2.371012 2.346679 1.513548 2.874632 2.457835 1.406883 0.000000 5.230989 6.172801 5.863444 4.856931 3.716613 4.294883 1.534159 2.643598 2.644050 3.858423 3.858475 3.065486 3.060241 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3.895431 3.260670 5.104260 1.089595 7.038603 6.367739 7.417178 8.627467 8.636894 9.086437 9.070949 4.286072 7.401536 4.721861 3.902829 5.635909 4.777967 5.896151 6.310889 6.665724 7.235472 7.296967 3.615503 5.784716 0.000000 6.312605 5.979094 6.263865 5.514288 2.076359 3.313775 5.258802 5.600131 5.769572 7.070500 7.162744 4.999974 5.107534 4.021523 4.995464 5.205146 4.286734 4.425315 5.072075 5.172227 5.220988 3.951928 4.194678 2.622410 5.635106 1.088185 6.122200 5.658454 5.981676 7.720331 7.566125 7.697526 7.850136 3.112989 5.679306 4.442699 3.774541 5.322442 3.952786 4.628400 5.453258 5.442486 5.612135 6.503169 2.457970 6.287718 1.781216 0.000000 5.617498 5.220455 6.456374 6.058940 2.093833 2.786408 4.897770 5.468883 5.790631 6.963318 7.139619 5.355499 5.551051 3.434785 5.672275 6.029343 3.197858 3.714404 6.126584 6.289739 5.536254 4.130487 3.899405 3.124715 5.131579 1.090804 5.510567 5.371310 5.986382 7.386890 7.636591 7.882799 7.639215 2.947083 6.505266 3.545665 2.363974 4.091850 3.031284 4.291345 4.547133 6.646370 6.918451 7.069838 3.424503 6.009030 1.783915 1.781371 0.000000 C20H23F2N3O 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 0 336.23030639999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.2687,-.1448,-2.1101;-4.9084,.4678,-.7656;-2.0767,-2.7636,-.8115;.0209,-2.5636,-.0077;-1.8791,.9012,1.8142;-2.9542,.9474,.9968;1.8478,1.3667,-1.1313;1.3751,-.0893,-1.4424;3.251,.908,-.6325;2.4768,-.5316,-2.4567;3.7662,.152,-1.8988;1.7132,-.7848,-.1416;2.8675,-.1618,.3672;.9879,2.1935,-.1666;1.1669,-1.8784,.5136;3.4743,-.6145,1.5277;-.3818,2.4895,-.7901;1.6901,3.5013,.2206;1.7676,-2.3362,1.696;2.9063,-1.7093,2.1969;-1.2482,-2.1067,-.1516;-1.6556,-.8516,.501;-2.8335,-.1134,.2083;-1.0746,-.1425,1.5481;-3.8372,-.3901,-.8633;-1.6313,1.9803,2.7619;1.9486,1.934,-2.0645;.3556,-.2185,-1.7981;3.9283,1.6757,-.264;2.2311,-.1595,-3.4539;2.5627,-1.6181,-2.5136;4.5522,-.5637,-1.6512;4.1751,.8678,-2.6157;.8297,1.6144,.7494;4.368,-.1368,1.9146;-.9228,1.5743,-1.0382;-1.0056,3.0714,-.1064;-.2638,3.0712,-1.7117;1.0506,4.1037,.8734;2.6288,3.3183,.7499;1.9164,4.0993,-.6698;1.3272,-3.1764,2.2206;3.3531,-2.0723,3.1156;.1809,-3.4739,-.4249;-.1794,-.3119,2.1206;-4.2118,-1.4102,-.8721;-2.5219,2.1434,3.3681;-.799,1.6925,3.4012;-1.3801,2.8936,2.2209; 0.3091178 0.1675578 0.1542387 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= 710 RedAO= T EigKep= 1.13D-06 NBF= 710 NBsUse= 707 1.00D-06 EigRej= 7.24D-07 NBFU= 707 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= 734 734 734 734 734 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1215.55080822968 -1215.55080823 1 1.210501711310e+03 -7.914933246793e+03 2.950251169783e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323523334 LenY= 11322980902 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.7096 263.26 0.0368 0.000 94 96 -0.18445 95 96 0.66318 -1215.37773251 2 Singlet-A 4.8864 253.73 0.0724 0.000 90 96 0.11216 91 96 -0.10573 94 96 0.64101 94 97 0.13194 95 96 0.17199 3 Singlet-A 5.1162 242.34 0.0108 0.000 94 97 0.32260 94 98 0.14330 94 99 0.22282 95 96 -0.13457 95 97 -0.22956 95 98 0.48499 4 Singlet-A 5.2290 237.11 0.0226 0.000 90 96 -0.42843 91 96 0.47836 93 96 0.15802 94 96 0.17679 5 Singlet-A 5.3908 229.99 0.0348 0.000 93 96 0.10827 94 97 0.12070 94 98 -0.20666 95 97 0.59967 95 98 0.21973 6 Singlet-A 5.5110 224.97 0.1531 0.000 91 96 -0.22227 93 96 0.58444 94 97 -0.10651 94 98 -0.19335 95 97 -0.18518 7 Singlet-A 5.5658 222.76 0.0449 0.000 92 96 -0.28968 94 97 0.39171 94 98 -0.31416 94 99 -0.21693 95 99 0.27149 8 Singlet-A 5.6776 218.38 0.0765 0.000 90 96 -0.10059 93 96 -0.21835 94 97 -0.30916 94 98 -0.29228 94 99 0.18455 95 98 0.20764 95 99 0.37191 9 Singlet-A 5.7385 216.06 0.0610 0.000 92 96 0.55057 93 97 0.23883 93 99 -0.12368 94 97 0.25624 94 99 -0.11243 95 98 -0.12444 95 99 0.10528 10 Singlet-A 5.8288 212.71 0.1594 0.000 90 96 0.35111 91 96 0.24998 91 98 0.17193 93 96 0.19320 94 98 0.16995 95 99 0.40920 PT23730.200S 2021-12-24T04:16:44.000 -24.69728 -24.69269 -19.10361 -14.41108 -14.35207 -14.35013 -10.34403 -10.29756 -10.22489 -10.22282 -10.21844 -10.20667 -10.19537 -10.17756 -10.17608 -10.17590 -10.17552 -10.17442 -10.17415 -10.17216 -10.16649 -10.16265 -10.16167 -10.16121 -10.14687 -10.14450 -1.25970 -1.20288 -1.07545 -1.05156 -0.94331 -0.89187 -0.86934 -0.83522 -0.81406 -0.78617 -0.75825 -0.75306 -0.74153 -0.71080 -0.70067 -0.68984 -0.67325 -0.65354 -0.62969 -0.60730 -0.59885 -0.59097 -0.58469 -0.55795 -0.55582 -0.54929 -0.54869 -0.53807 -0.52256 -0.50853 -0.49481 -0.49159 -0.47905 -0.47840 -0.45774 -0.45607 -0.44991 -0.44117 -0.43771 -0.43544 -0.42796 -0.42748 -0.41646 -0.41311 -0.41020 -0.40693 -0.40167 -0.39710 -0.39336 -0.37497 -0.37398 -0.37095 -0.36405 -0.35829 -0.35493 -0.34014 -0.33504 -0.32731 -0.32275 -0.32221 -0.31616 -0.30958 -0.29627 -0.28948 -0.28023 -0.27839 -0.26959 -0.24771 -0.24080 -0.04116 -0.02231 -0.01714 -0.00962 0.00455 0.01458 0.01548 0.01672 0.02789 0.03143 0.03171 0.03449 0.03905 0.04666 0.04844 0.05197 0.05495 0.05515 0.06162 0.06476 0.06897 0.07326 0.07727 0.07924 0.08293 0.08538 0.08843 0.09094 0.09390 0.09794 0.10160 0.10531 0.10960 0.11162 0.11572 0.11817 0.12093 0.12333 0.12401 0.12917 0.13446 0.13569 0.13795 0.14164 0.14314 0.14784 0.14928 0.15302 0.15389 0.15707 0.15998 0.16452 0.16611 0.16819 0.17023 0.17477 0.17770 0.17909 0.18000 0.18208 0.18472 0.18668 0.18783 0.19166 0.19334 0.19568 0.19918 0.20116 0.20547 0.20913 0.21075 0.21475 0.21624 0.21751 0.22001 0.22173 0.22374 0.22522 0.22798 0.22925 0.23303 0.23669 0.23784 0.24025 0.24106 0.24482 0.24809 0.24945 0.25043 0.25255 0.25495 0.25848 0.26097 0.26267 0.26610 0.26873 0.27173 0.27384 0.27525 0.27875 0.28134 0.28422 0.28599 0.28764 0.29328 0.29832 0.29880 0.30054 0.30281 0.30624 0.30787 0.31067 0.31405 0.31801 0.32050 0.32431 0.32576 0.32749 0.33149 0.33370 0.33767 0.34231 0.34459 0.35081 0.35456 0.35615 0.36166 0.36703 0.36964 0.37122 0.37521 0.38041 0.38279 0.38485 0.38686 0.39299 0.39571 0.39963 0.40231 0.41372 0.41616 0.41700 0.42315 0.42608 0.42841 0.43217 0.43796 0.44870 0.45347 0.45551 0.46163 0.47027 0.47912 0.48029 0.49471 0.50612 0.51044 0.51196 0.52393 0.53543 0.53653 0.54133 0.54548 0.54719 0.55495 0.55843 0.56868 0.57037 0.57878 0.58109 0.59297 0.59436 0.59793 0.60054 0.60664 0.61742 0.62011 0.62424 0.62799 0.63627 0.63969 0.64842 0.65164 0.65733 0.66091 0.66604 0.67135 0.67405 0.67444 0.67914 0.68785 0.68916 0.69296 0.69865 0.70114 0.70367 0.70777 0.71110 0.71639 0.71758 0.72465 0.72531 0.72820 0.73145 0.73478 0.73605 0.74270 0.75078 0.75230 0.75751 0.76196 0.76806 0.77473 0.78081 0.78367 0.78847 0.79226 0.79473 0.80208 0.80442 0.81054 0.81441 0.82043 0.82525 0.83256 0.84044 0.84456 0.84809 0.85107 0.85972 0.86412 0.87239 0.87847 0.89365 0.89841 0.90295 0.90918 0.91320 0.92134 0.92258 0.93326 0.94662 0.95406 0.95974 0.96586 0.97243 0.98265 0.98951 0.99221 1.00623 1.01021 1.02308 1.03324 1.04402 1.05102 1.05849 1.07039 1.07555 1.08340 1.08570 1.08999 1.10081 1.11751 1.11883 1.12576 1.13425 1.14183 1.14464 1.15810 1.16931 1.17901 1.18511 1.19592 1.19849 1.20717 1.20798 1.22533 1.23630 1.24640 1.25368 1.26975 1.28776 1.29831 1.30983 1.31259 1.31824 1.33332 1.35269 1.35793 1.36695 1.37668 1.39518 1.41031 1.41117 1.41852 1.42634 1.43427 1.44042 1.45856 1.46709 1.46950 1.47327 1.48316 1.48515 1.49564 1.50852 1.50931 1.51444 1.52125 1.52581 1.53668 1.54073 1.54377 1.54999 1.55657 1.56393 1.56626 1.57193 1.57793 1.58517 1.58737 1.59502 1.60208 1.60357 1.60955 1.61076 1.61781 1.62693 1.63233 1.63713 1.65045 1.65205 1.66466 1.66841 1.67503 1.67734 1.67947 1.68859 1.69090 1.69312 1.70367 1.71046 1.71319 1.72166 1.73292 1.73884 1.74125 1.74247 1.74710 1.76396 1.76619 1.76941 1.78899 1.79508 1.80829 1.81111 1.81228 1.82419 1.83319 1.83770 1.84324 1.85359 1.86756 1.86996 1.87824 1.88794 1.88995 1.89733 1.90355 1.90901 1.91921 1.93092 1.93437 1.94401 1.95389 1.95909 1.96476 1.97250 1.97875 1.98244 1.98719 2.00138 2.01107 2.01438 2.01980 2.02770 2.03099 2.03431 2.03838 2.05531 2.06000 2.07152 2.07925 2.09260 2.09703 2.10442 2.11011 2.11632 2.13741 2.14167 2.15870 2.17481 2.17836 2.18421 2.19751 2.20847 2.21455 2.22292 2.23561 2.24097 2.25916 2.26692 2.27580 2.28402 2.29311 2.30285 2.31556 2.32575 2.33905 2.36004 2.36578 2.37604 2.40257 2.41580 2.42009 2.43315 2.44035 2.45625 2.46602 2.46991 2.47291 2.48740 2.49522 2.50241 2.51109 2.51627 2.53069 2.54039 2.55034 2.56241 2.56433 2.58009 2.58836 2.59790 2.60406 2.61609 2.62500 2.63419 2.63763 2.65757 2.65887 2.67975 2.68900 2.69291 2.70027 2.71921 2.72917 2.73583 2.74107 2.74793 2.75171 2.75555 2.76818 2.77333 2.78160 2.78894 2.79249 2.79519 2.80156 2.81074 2.81383 2.82856 2.83451 2.83995 2.85756 2.86081 2.86873 2.88133 2.89108 2.90138 2.91777 2.92089 2.92842 2.94047 2.95433 2.95848 2.96558 2.97248 2.98308 2.99150 2.99631 3.00713 3.02880 3.03709 3.05453 3.05985 3.06748 3.07465 3.09128 3.10354 3.11245 3.12763 3.15150 3.16500 3.18612 3.18856 3.22037 3.22462 3.24322 3.25978 3.27705 3.28791 3.29530 3.32384 3.33444 3.33984 3.38475 3.39072 3.41635 3.42526 3.46618 3.48110 3.52475 3.52604 3.55150 3.57601 3.62573 3.66002 3.66591 3.68263 3.70512 3.71164 3.76339 3.77877 3.78332 3.78674 3.80688 3.81317 3.81800 3.82706 3.83995 3.85076 3.86513 3.87033 3.89976 3.92206 3.93124 3.97304 3.97969 4.01474 4.03977 4.04747 4.05039 4.05860 4.09604 4.10419 4.11789 4.12849 4.15521 4.17379 4.24055 4.24734 4.30542 4.31042 4.33535 4.36674 4.36998 4.38804 4.43779 4.61421 4.78947 4.82235 4.86776 4.90950 4.99629 5.12211 5.13364 5.25760 5.45188 5.80948 6.33368 6.39321 6.40517 6.42842 6.56902 6.72598 23.63126 23.68038 23.81772 23.85773 23.88187 23.89155 23.89514 23.94911 23.95680 23.96301 23.97603 23.99505 24.01313 24.02778 24.04898 24.09272 24.11263 24.12422 24.13992 24.20813 35.53578 35.59442 35.67186 50.03794 66.78350 66.81813 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 F O N N N 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 H -0.138158 -0.157235 -0.468497 -0.231569 0.304278 -0.311918 0.055344 -0.629132 -0.381662 -0.670286 -0.426699 1.015446 0.127101 0.410803 -0.512882 0.009744 -0.716395 -0.442143 -0.134404 -0.188965 0.107965 0.663679 -0.177525 -0.672438 -0.201856 -0.319339 0.153044 0.181755 0.159871 0.163415 0.155241 0.154126 0.157766 0.118256 0.152002 0.141682 0.148629 0.151476 0.147448 0.149881 0.152534 0.159734 0.164258 0.379916 0.238437 0.252176 0.200895 0.196228 0.207973 -0.00000 9.3008 2.1518 6.4383 11.5146 -176.5578 -154.5808 -143.3676 -1.7815 -10.6315 -0.7308 -18.3891 3.5879 14.8011 -1.7815 -10.6315 -0.7308 69.0359 8.8706 34.8517 14.8755 -7.8648 28.1038 -0.1299 17.8971 23.7446 -7.9769 -6173.1012 -2777.6996 -1874.7147 207.1515 58.1282 -139.2671 -6.8244 3.7927 30.5178 -1525.4330 -1283.0769 -737.7109 -6.2659 -33.1323 -58.0486 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2021-12-24T00:00:00.000 0 Electronicspectrum isopyrazam_syn CONF13 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1215.5508082 RMSD=5.704e-09 PG=C01 [X(C20H23F2N3O1)] 0 2.4617146933 2.2589868624 1.8988664778 0 4.209575057 2.5320013978 0.5790118252 0 2.3349775022 -0.8444466114 2.4626731352 0 0.5528283395 -1.9056862385 1.5774796516 0 1.9890245699 0.2969196181 -1.8895341061 0 2.7558775127 1.1820163294 -1.2152850124 0 -2.3994393841 0.9871473562 -0.1437975452 0 -1.6946874096 0.2571982664 1.0439135604 0 -3.4600235387 -0.1387173913 -0.3331568827 0 -2.8919974418 0.1143718333 2.0360006057 0 -4.1046590196 -0.1598976899 1.0898238928 0 -1.4870994073 -1.1199661015 0.4518211542 0 -2.5727596175 -1.3625500523 -0.4094647303 0 -1.5332040949 1.3559333716 -1.3551101241 0 -0.5365873707 -2.1065998647 0.6679208944 0 -2.7120992397 -2.5763170578 -1.0632166052 0 -0.4989028889 2.4206457166 -0.9690324651 0 -2.395395563 1.8507797612 -2.5235393809 0 -0.6629685743 -3.3344474986 0.000844546 0 -1.7372299056 -3.5641414385 -0.855804543 0 1.5860098149 -1.0316549308 1.4843127916 0 1.8426116523 -0.3300201594 0.215807231 0 2.6825656537 0.8042652633 0.054946881 0 1.4174044862 -0.6108872318 -1.079310621 0 3.3909697503 1.5700655284 1.1245577713 0 1.758177464 0.4655734014 -3.3186141131 0 -2.8846722314 1.9026524347 0.2156050319 0 -0.8113249063 0.7294656092 1.467254878 0 -4.1744321291 -0.0236924648 -1.1456851969 0 -3.0250940148 1.0461125255 2.5903774038 0 -2.7267577044 -0.6872231227 2.7580287061 0 -4.5972381445 -1.1116070934 1.2969487836 0 -4.8533127383 0.6317979246 1.1681257307 0 -0.9964643516 0.4619621302 -1.6899854458 0 -3.5534469746 -2.7636697265 -1.7216757139 0 0.1569378145 2.0791416573 -0.1658228319 0 0.1294179972 2.6842151602 -1.8239892695 0 -1.0003725334 3.3340192316 -0.6287481294 0 -1.7659033101 2.1526921364 -3.366474943 0 -3.0811481897 1.0775889078 -2.8795763008 0 -2.9930798326 2.7196502808 -2.2247457442 0 0.0922978035 -4.0971401718 0.1517304907 0 -1.8151650651 -4.5164422081 -1.3681998616 0 0.5082273633 -2.3980885683 2.46285124 0 0.7807405727 -1.3830560457 -1.474528211 0 3.9823571359 0.9549312211 1.7974990848 0 2.714329135 0.5592135369 -3.8326391617 0 1.2267753478 -0.4096574358 -3.6870300277 0 1.1571260284 1.3594682535 -3.4904931378 Gaussian 16 24-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C20H23F2N3O)] 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 0 336.23030639999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4617,2.259,1.8989;4.2096,2.532,.579;2.335,-.8444,2.4627;.5528,-1.9057,1.5775;1.989,.2969,-1.8895;2.7559,1.182,-1.2153;-2.3994,.9871,-.1438;-1.6947,.2572,1.0439;-3.46,-.1387,-.3332;-2.892,.1144,2.036;-4.1047,-.1599,1.0898;-1.4871,-1.12,.4518;-2.5728,-1.3625,-.4095;-1.5332,1.3559,-1.3551;-.5366,-2.1066,.6679;-2.7121,-2.5763,-1.0632;-.4989,2.4206,-.969;-2.3954,1.8508,-2.5235;-.663,-3.3344,.0008;-1.7372,-3.5641,-.8558;1.586,-1.0317,1.4843;1.8426,-.33,.2158;2.6826,.8043,.0549;1.4174,-.6109,-1.0793;3.391,1.5701,1.1246;1.7582,.4656,-3.3186;-2.8847,1.9027,.2156;-.8113,.7295,1.4673;-4.1744,-.0237,-1.1457;-3.0251,1.0461,2.5904;-2.7268,-.6872,2.758;-4.5972,-1.1116,1.2969;-4.8533,.6318,1.1681;-.9965,.462,-1.69;-3.5534,-2.7637,-1.7217;.1569,2.0791,-.1658;.1294,2.6842,-1.824;-1.0004,3.334,-.6287;-1.7659,2.1527,-3.3665;-3.0811,1.0776,-2.8796;-2.9931,2.7197,-2.2247;.0923,-4.0971,.1517;-1.8152,-4.5164,-1.3682;.5082,-2.3981,2.4629;.7807,-1.3831,-1.4745;3.9824,.9549,1.7975;2.7143,.5592,-3.8326;1.2268,-.4097,-3.687;1.1571,1.3595,-3.4905; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isopyrazam_syn/wate #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 isopyrazam_syn CONF13 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 19 16 14 14 14 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 1 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1377 A 1221 A 1221 1761 1377 95 95 2538.6801157758 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 -0.0636294866 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.207163 0.000000 3.156777 4.296824 0.000000 4.592563 5.836249 2.255184 0.000000 4.292450 4.002518 4.512661 4.351358 0.000000 3.308223 2.674920 4.220318 4.710294 1.351322 0.000000 5.424101 6.825548 5.706411 4.477406 4.773115 5.269094 0.000000 4.691885 6.344382 4.411882 3.164505 4.709185 5.076100 1.562101 0.000000 6.767414 8.172364 6.472770 4.782854 5.683680 6.415599 1.558290 2.273650 0.000000 5.768918 7.641995 5.331290 4.019664 6.266380 6.603727 2.399140 1.561470 2.449411 0.000000 7.044346 8.754070 6.619837 4.997777 6.798400 7.360789 2.396937 2.446230 1.562331 1.562377 0.000000 5.394849 6.767950 4.327552 2.458814 4.424132 5.106978 2.372141 1.513356 2.339117 2.450909 2.860139 0.000000 6.617390 7.883190 5.709947 3.743293 5.074871 5.959743 2.371012 2.346679 1.513548 2.874632 2.457835 1.406883 0.000000 5.230989 6.172801 5.863444 4.856931 3.716613 4.294883 1.534159 2.643598 2.644050 3.858423 3.858475 3.065486 3.060241 0.000000 5.437223 6.637061 3.613869 1.433349 4.323910 5.020138 3.701402 2.658967 3.663495 3.514586 4.086415 1.386946 2.420820 4.132195 0.000000 7.676096 8.757934 6.395644 4.252385 5.571253 6.636789 3.693422 3.674770 2.652220 4.108201 3.523335 2.432472 1.385654 4.115530 2.819632 0.000000 4.125074 4.957681 5.519811 5.129134 3.398135 3.491194 2.519518 3.187845 3.965213 4.480628 4.888719 3.940976 4.350468 1.533769 4.814249 5.465962 0.000000 6.581476 7.329088 7.382614 6.294555 4.694634 5.356714 2.531610 3.969536 3.144727 4.904195 4.474461 4.301523 3.850488 1.534104 5.413080 4.672476 2.517523 0.000000 6.682263 7.647953 4.609597 2.450571 4.877851 5.793611 4.659660 3.879737 4.260019 4.583098 4.807169 2.405514 2.775614 4.959395 1.403058 2.430211 5.838551 6.021661 0.000000 7.689484 8.636327 5.915396 3.730377 5.464555 6.545476 4.653999 4.267713 3.869717 4.819490 4.580291 2.783243 2.396734 4.949552 2.426460 1.403277 6.112606 5.704024 1.393070 0.000000 3.430312 4.516892 1.246270 1.356494 3.648339 3.681950 4.755009 3.552192 5.437185 4.655135 5.770554 3.243122 4.581621 4.846895 2.515437 5.229687 4.720608 6.342152 3.544212 4.788900 0.000000 3.149434 3.731702 2.357003 2.449575 2.201580 2.273397 4.456371 3.680091 5.334407 5.091867 6.013558 3.430261 4.577400 4.087341 3.003536 5.237093 3.801670 5.497328 3.918000 4.941979 1.472156 0.000000 2.359031 2.364630 2.938744 3.767987 2.125889 1.327238 5.089177 4.520805 6.226656 5.956197 6.933037 4.609369 5.703438 4.479432 4.383129 6.463825 3.712541 5.790464 5.322074 6.280688 2.572183 1.420564 0.000000 4.265712 4.519292 3.666352 3.079372 1.344368 2.241540 4.242310 3.866105 4.956712 5.366760 5.949935 3.322600 4.115228 3.556760 3.017956 4.573399 3.588118 4.762672 3.593392 4.327053 2.603390 1.391768 2.211296 0.000000 1.392006 1.375884 2.955595 4.510104 3.559649 2.455359 5.956287 5.253002 7.209784 6.513482 7.692752 5.611096 6.820522 5.517435 5.399268 7.695862 4.498635 6.846126 6.461532 7.521991 3.186888 2.614109 1.494106 3.675398 0.000000 5.561780 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3.031284 4.291345 4.547133 6.646370 6.918451 7.069838 3.424503 6.009030 1.783915 1.781371 0.000000 C20H23F2N3O 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 0 336.23030639999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.2687,-.1448,-2.1101;-4.9084,.4678,-.7656;-2.0767,-2.7636,-.8115;.0209,-2.5636,-.0077;-1.8791,.9012,1.8142;-2.9542,.9474,.9968;1.8478,1.3667,-1.1313;1.3751,-.0893,-1.4424;3.251,.908,-.6325;2.4768,-.5316,-2.4567;3.7662,.152,-1.8988;1.7132,-.7848,-.1416;2.8675,-.1618,.3672;.9879,2.1935,-.1666;1.1669,-1.8784,.5136;3.4743,-.6145,1.5277;-.3818,2.4895,-.7901;1.6901,3.5013,.2206;1.7676,-2.3362,1.696;2.9063,-1.7093,2.1969;-1.2482,-2.1067,-.1516;-1.6556,-.8516,.501;-2.8335,-.1134,.2083;-1.0746,-.1425,1.5481;-3.8372,-.3901,-.8633;-1.6313,1.9803,2.7619;1.9486,1.934,-2.0645;.3556,-.2185,-1.7981;3.9283,1.6757,-.264;2.2311,-.1595,-3.4539;2.5627,-1.6181,-2.5136;4.5522,-.5637,-1.6512;4.1751,.8678,-2.6157;.8297,1.6144,.7494;4.368,-.1368,1.9146;-.9228,1.5743,-1.0382;-1.0056,3.0714,-.1064;-.2638,3.0712,-1.7117;1.0506,4.1037,.8734;2.6288,3.3183,.7499;1.9164,4.0993,-.6698;1.3272,-3.1764,2.2206;3.3531,-2.0723,3.1156;.1809,-3.4739,-.4249;-.1794,-.3119,2.1206;-4.2118,-1.4102,-.8721;-2.5219,2.1434,3.3681;-.799,1.6925,3.4012;-1.3801,2.8936,2.2209; 0.3091178 0.1675578 0.1542387 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= 1221 RedAO= T EigKep= 1.34D-06 NBF= 1221 NBsUse= 1214 1.00D-06 EigRej= 9.29D-07 NBFU= 1214 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= 1353 1353 1353 1353 1353 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1215.55685331089 -1215.62755096925 -0.070697658356 -1215.62760115871 -0.000050189463 -1215.62790122290 -0.000300064191 -1215.62792851873 -0.000027295829 -1215.62793182175 -0.000003303013 -1215.62793225079 -0.000000429040 -1215.62793228693 -0.000000036144 -1215.62793228985 -0.000000002917 -1215.62793229025 -0.000000000405 -1215.62793229001 0.000000000244 -1215.62793229 11 1.210156685127e+03 -7.915039120287e+03 2.950624945399e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320804882 LenY= 11318907376 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.37362 0.37472 0.37999 0.38173 0.38508 0.38638 0.38901 0.39263 0.39865 0.40224 0.40765 0.40871 0.41200 0.41455 0.41620 0.41882 0.42496 0.42642 0.42983 0.43546 0.43637 0.43998 0.44651 0.45091 0.45500 0.45721 0.46074 0.46570 0.47159 0.47449 0.48098 0.48692 0.48951 0.49424 0.49600 0.49836 0.50341 0.50735 0.50926 0.51266 0.51576 0.52118 0.52286 0.52439 0.53126 0.53815 0.54125 0.54320 0.54637 0.55018 0.55511 0.55840 0.56411 0.56709 0.56905 0.57332 0.57603 0.57967 0.58437 0.58572 0.59060 0.59100 0.59166 0.59462 0.59737 0.60047 0.60356 0.60625 0.60914 0.61045 0.61226 0.61555 0.62151 0.62413 0.62567 0.62934 0.63354 0.63640 0.63897 0.64487 0.64745 0.65210 0.65411 0.65465 0.65764 0.66208 0.66535 0.67195 0.67415 0.67589 0.68025 0.68214 0.68548 0.68938 0.69696 0.69738 0.70552 0.70616 0.70945 0.71495 0.71836 0.71899 0.72289 0.72572 0.73073 0.73244 0.73884 0.74193 0.74353 0.74552 0.75032 0.75372 0.75736 0.76226 0.76318 0.76448 0.76952 0.77531 0.78191 0.78429 0.78493 0.79067 0.79204 0.80143 0.80881 0.81261 0.81457 0.82304 0.82583 0.83322 0.83815 0.84365 0.84665 0.85161 0.85660 0.86002 0.86325 0.87179 0.88091 0.88250 0.88785 0.89117 0.89666 0.90105 0.90624 0.90710 0.90958 0.91820 0.92240 0.92532 0.93051 0.93319 0.93821 0.94155 0.95249 0.95619 0.95705 0.96088 0.96865 0.97114 0.97432 0.98925 0.99560 0.99966 1.00403 1.01364 1.01756 1.02168 1.02836 1.03110 1.03386 1.03646 1.04023 1.04838 1.05382 1.05635 1.06219 1.06454 1.07169 1.07568 1.07983 1.08743 1.08877 1.09061 1.09867 1.10262 1.10711 1.11629 1.12164 1.12634 1.12659 1.12829 1.14020 1.14346 1.14401 1.14817 1.15271 1.15725 1.16256 1.16479 1.16711 1.17867 1.18166 1.18629 1.19035 1.19685 1.20093 1.20192 1.20512 1.21064 1.21347 1.21668 1.22330 1.23120 1.23413 1.23727 1.24116 1.24726 1.25224 1.25357 1.25711 1.26004 1.26387 1.26706 1.27263 1.27648 1.27949 1.28305 1.28989 1.29323 1.29927 1.30115 1.31166 1.31350 1.31604 1.31767 1.32189 1.32730 1.33194 1.33243 1.33596 1.34024 1.34420 1.34846 1.35364 1.35755 1.36307 1.36341 1.36461 1.37293 1.37551 1.37736 1.37852 1.38426 1.38678 1.39409 1.39905 1.40280 1.40668 1.40996 1.41701 1.42211 1.42629 1.43013 1.43381 1.43664 1.44000 1.44457 1.44753 1.45795 1.46055 1.46452 1.46726 1.46857 1.47331 1.47396 1.47907 1.48597 1.48992 1.49056 1.49551 1.50100 1.50769 1.51187 1.51519 1.51700 1.52124 1.52488 1.53393 1.53725 1.54183 1.54455 1.54879 1.55350 1.55778 1.56523 1.57125 1.57736 1.58235 1.58851 1.59541 1.59881 1.60079 1.60895 1.61911 1.62212 1.62437 1.63140 1.63691 1.63968 1.64569 1.65178 1.65424 1.65908 1.66864 1.67126 1.67658 1.68280 1.69029 1.69852 1.70234 1.70728 1.71406 1.72268 1.72404 1.73095 1.73612 1.75011 1.75298 1.75488 1.75698 1.76649 1.76810 1.77824 1.78713 1.80263 1.80405 1.81026 1.81117 1.81946 1.82684 1.83313 1.84459 1.84575 1.85269 1.85875 1.86147 1.86900 1.87384 1.88114 1.88395 1.90039 1.90738 1.91333 1.91710 1.92003 1.93285 1.93791 1.94133 1.94773 1.95396 1.96281 1.97847 1.97992 1.98365 1.99020 1.99278 2.00316 2.00816 2.01772 2.03532 2.03969 2.04318 2.04500 2.05268 2.05919 2.06493 2.06826 2.07054 2.08483 2.08993 2.09732 2.10541 2.11502 2.11815 2.12323 2.13374 2.14037 2.14562 2.15075 2.16658 2.17866 2.18228 2.18830 2.19679 2.20336 2.20473 2.21479 2.22181 2.22961 2.23385 2.24169 2.25554 2.25811 2.26711 2.26871 2.27850 2.28632 2.29140 2.30118 2.31342 2.32408 2.32842 2.33289 2.34623 2.35909 2.37116 2.38166 2.38304 2.39184 2.40186 2.40952 2.41673 2.42609 2.43580 2.44200 2.45237 2.46139 2.47218 2.47749 2.49902 2.50685 2.52671 2.52794 2.54069 2.54438 2.55021 2.56478 2.57304 2.59365 2.60435 2.60522 2.61047 2.62970 2.64603 2.65377 2.66818 2.67258 2.69306 2.70692 2.72818 2.74328 2.75426 2.76936 2.77869 2.78028 2.78810 2.79060 2.79725 2.80604 2.81818 2.82449 2.83046 2.83675 2.84552 2.85692 2.85742 2.86701 2.87056 2.87947 2.88937 2.89137 2.89323 2.90271 2.91399 2.92252 2.93154 2.93453 2.94134 2.94719 2.95506 2.96328 2.96858 2.97118 2.97345 2.98124 2.98319 2.99323 2.99783 3.00693 3.01712 3.02032 3.03105 3.03914 3.04959 3.05149 3.05391 3.06436 3.07094 3.07927 3.08247 3.08742 3.10456 3.10848 3.11270 3.12160 3.13106 3.13212 3.14472 3.15044 3.15375 3.15826 3.16591 3.17696 3.18363 3.19077 3.19396 3.20022 3.20496 3.21728 3.22253 3.22803 3.23697 3.24500 3.25247 3.25712 3.26459 3.26637 3.27378 3.27705 3.28967 3.29474 3.30465 3.31043 3.31271 3.32342 3.33203 3.33483 3.33868 3.34101 3.35268 3.35492 3.36234 3.36447 3.36556 3.37894 3.38323 3.38554 3.39501 3.40285 3.40674 3.40849 3.42053 3.42837 3.43031 3.44034 3.45281 3.45558 3.46232 3.46961 3.47442 3.47918 3.48740 3.49524 3.50058 3.50625 3.51064 3.51756 3.51942 3.52883 3.53281 3.54118 3.54799 3.55706 3.56362 3.56919 3.58460 3.58657 3.59668 3.60813 3.61049 3.61677 3.62538 3.62961 3.64220 3.64457 3.65285 3.65777 3.66385 3.67443 3.68266 3.68685 3.70657 3.71130 3.72518 3.73413 3.73952 3.75329 3.76100 3.77236 3.78287 3.78514 3.78769 3.80204 3.81887 3.82330 3.83369 3.84007 3.84679 3.85286 3.86540 3.87320 3.88400 3.89925 3.90109 3.91861 3.92877 3.93215 3.93764 3.95352 3.96628 3.97005 3.97982 3.99057 3.99992 4.01417 4.02608 4.03238 4.04367 4.04807 4.05642 4.07364 4.08509 4.10143 4.10580 4.11406 4.12603 4.12753 4.13127 4.14458 4.15821 4.16608 4.17917 4.18376 4.19134 4.20275 4.20996 4.22148 4.22638 4.23188 4.24568 4.25276 4.25723 4.27275 4.28593 4.29299 4.29794 4.30375 4.31679 4.32263 4.33059 4.33897 4.34530 4.35033 4.35782 4.36776 4.37007 4.38084 4.38342 4.38934 4.39362 4.40489 4.41192 4.42101 4.42911 4.43297 4.43887 4.44376 4.45159 4.45646 4.46555 4.47019 4.47595 4.48978 4.49937 4.50397 4.51118 4.51584 4.52074 4.52390 4.53443 4.54331 4.54627 4.55332 4.55728 4.56483 4.56868 4.57873 4.58745 4.60272 4.60564 4.61215 4.62583 4.63784 4.64585 4.66007 4.66167 4.67143 4.68129 4.68846 4.70592 4.71364 4.71847 4.72582 4.73286 4.73926 4.74469 4.75161 4.76710 4.76911 4.77609 4.78931 4.79323 4.79617 4.80609 4.81317 4.82777 4.83361 4.85571 4.85835 4.87267 4.87487 4.87605 4.89649 4.90229 4.91839 4.92571 4.93963 4.94843 4.95594 4.96729 4.97349 4.98079 4.99519 5.01593 5.02717 5.04214 5.05924 5.08911 5.10311 5.10598 5.11649 5.12221 5.13037 5.14345 5.16359 5.20402 5.21609 5.24040 5.25157 5.27391 5.31353 5.33222 5.34815 5.38898 5.41365 5.42872 5.49528 5.52117 5.53590 5.54301 5.54633 5.57433 5.60136 5.61423 5.67717 5.68055 5.69819 5.73777 5.76423 5.76953 5.79020 5.79439 5.80616 5.81583 5.83139 5.84690 5.85957 5.87199 5.88101 5.90270 5.91398 5.91777 5.93820 5.99037 5.99578 6.01725 6.05187 6.12660 6.17060 6.23031 6.25723 6.30370 6.36716 6.47028 6.49655 6.53026 6.54872 6.59282 6.61203 6.62380 6.63328 6.64143 6.65104 6.68158 6.69022 6.72946 6.75393 6.77474 6.80631 6.83897 6.86934 6.88271 6.95284 7.01890 7.08010 7.12324 7.14863 7.16803 7.22068 7.23587 7.25189 7.25967 7.28510 7.29459 7.30264 7.31279 7.31647 7.33776 7.34354 7.34516 7.35641 7.36064 7.36372 7.37487 7.38001 7.40420 7.40642 7.42308 7.42776 7.43639 7.45064 7.45873 7.48301 7.49858 7.50853 7.52405 7.53100 7.54663 7.55067 7.56727 7.57397 7.59143 7.59822 7.60408 7.60704 7.63560 7.66590 7.69180 7.69773 7.70463 7.71432 7.72254 7.73813 7.74948 7.75710 7.78145 7.80569 7.82034 7.83275 7.84015 7.85140 7.87352 7.88301 7.89394 7.92832 7.93856 7.94979 7.95378 7.95897 7.98056 7.99131 8.00525 8.02623 8.04303 8.04978 8.05986 8.06853 8.09143 8.09994 8.11689 8.15330 8.18129 8.21595 8.28683 8.30648 8.31513 8.32567 8.37550 8.38593 8.40786 8.42166 8.44729 8.48967 8.53147 8.55472 8.60412 8.61795 8.65203 8.68329 8.69444 8.71455 8.74517 8.89489 8.92009 9.04020 9.07858 9.22111 9.44993 10.20471 10.40386 10.51172 10.53420 10.60741 10.69891 10.79097 10.81250 10.84674 10.98233 11.06896 11.18476 11.42861 11.47039 12.20942 14.43180 14.48792 14.66857 14.82783 15.11938 19.31303 19.33974 19.35024 19.36739 19.38778 19.42456 19.45615 19.47078 19.68097 19.79536 24.17611 24.34663 24.37948 24.38498 24.40376 24.43704 24.44389 24.45177 24.54991 24.59462 24.73165 24.77747 24.97912 25.02114 25.12574 25.24410 25.40535 25.42881 25.48203 25.80664 36.17055 36.18097 36.24859 50.45333 67.00864 67.05233 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 F O N N N 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 H -0.465707 -0.492941 -0.906108 -0.964185 -0.126169 -0.956818 -0.716868 -0.716930 -0.353511 -0.251347 -0.122124 1.109010 0.106227 0.251578 0.063540 0.102393 -0.616572 -0.148198 -0.218510 -0.229962 0.642905 0.140506 0.216253 0.091441 0.992083 -0.129854 0.098606 0.119728 0.099231 0.153780 0.151084 0.145717 0.151931 0.103186 0.156162 0.193852 0.145602 0.144778 0.153041 0.160754 0.149247 0.163589 0.153332 0.259402 0.262893 0.209869 0.160586 0.188391 0.175107 -0.00000 9.1576 2.1823 6.2955 11.3251 -175.8602 -154.3870 -143.1012 -2.0665 -10.6401 -0.7615 -18.0774 3.3958 14.6816 -2.0665 -10.6401 -0.7615 64.5477 8.2027 33.4557 14.1294 -6.7979 27.1120 -1.6497 17.7303 23.1334 -7.3498 -6147.8746 -2776.8235 -1873.3941 198.0450 56.5773 -138.7921 -7.2571 4.7509 30.9371 -1521.3930 -1281.2686 -738.6054 -6.7449 -33.1635 -56.6157 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