Gaussian 16 GINC-DEPAZ19 APULGAR Optimization fluindapyr CONF6 water EM64L-G16RevC.01 24-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 92 92 670 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C18H20F3N3O)] C1[X(C18H20F3N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 331.20730959999975 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;5;6;7;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nF0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8108,1.8941,.2883;-1.9822,-1.5347,1.917;-1.7982,-2.3141,-.1088;-1.63,2.544,-.045;-.5438,.5483,-.0206;-5.1186,.4189,-.3193;-4.7203,-.7654,.1236;4.0009,-.9773,-.0801;2.951,-2.1096,.0287;1.5759,-1.5186,-.3272;3.1298,.2531,.0428;1.777,-.0463,-.0595;5.027,-1.0967,1.0467;4.7259,-.9941,-1.4291;1.158,-1.7937,-1.7731;.7998,.9471,.0559;3.5061,1.5687,.2228;1.2145,2.2625,.273;2.5661,2.5689,.3467;-1.657,1.3206,-.0372;-2.9554,.6243,-.0593;-3.4172,-.6683,.2847;-4.1094,1.2836,-.4372;-2.7073,-1.8569,.8126;-6.5134,.6568,-.6148;2.9244,-2.4713,1.0587;3.2075,-2.9639,-.6008;.8185,-1.9443,.3382;5.815,-.3484,.9718;4.5561,-.998,2.026;5.5061,-2.0769,1.0079;4.0334,-.9423,-2.2695;5.4178,-.1554,-1.5192;5.3066,-1.9126,-1.5349;1.0276,-2.8645,-1.9327;1.9098,-1.4404,-2.4791;.2173,-1.3092,-2.0391;.5033,3.0622,.3854;2.8771,3.5931,.5063;-.6811,-.4416,-.1371;-4.2595,2.2926,-.7841;-3.3879,-2.6725,1.0522;-6.8428,.0146,-1.4277;-7.1194,.4646,.2668;-6.6362,1.6939,-.9095; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-2989444/Gau-8785.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-2989444/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/fluindapyr/water/CONF6 #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 fluindapyr CONF6 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 19 19 19 16 14 14 14 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 18.9984033 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 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 1 0 2 2 2 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 -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 1 2 3 4 5 5 5 6 6 6 7 8 8 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 14 14 15 15 15 16 17 18 18 19 20 21 21 22 23 24 25 25 25 17 24 24 20 16 20 40 7 23 25 22 9 11 13 14 10 26 27 12 15 28 12 17 16 29 30 31 32 33 34 35 36 37 18 19 19 38 39 21 22 23 24 41 42 43 44 45 1.3463 1.3599 1.3728 1.2238 1.4036 1.3549 1.0061 1.3256 1.3342 1.4455 1.3167 1.548 1.5126 1.5286 1.5316 1.5385 1.092 1.0917 1.5099 1.53 1.0943 1.3893 1.3802 1.3983 1.0893 1.0911 1.0917 1.0902 1.091 1.0918 1.0904 1.0902 1.091 1.3962 1.3781 1.3879 1.0761 1.0822 1.4735 1.4151 1.3817 1.4817 1.0774 1.089 1.0871 1.0869 1.0852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 20 7 7 23 6 9 9 9 11 11 13 8 8 8 10 10 26 9 9 9 12 12 15 8 8 12 10 10 11 8 8 8 29 29 30 8 8 8 32 32 33 10 10 10 35 35 36 5 5 12 1 1 11 16 16 19 17 17 18 4 4 5 20 20 22 7 7 21 6 6 21 2 2 2 3 3 22 6 6 6 43 43 44 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 20 40 40 23 25 25 22 11 13 14 13 14 14 10 26 27 26 27 27 12 15 28 15 28 28 12 17 17 11 16 16 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 12 18 18 11 19 19 19 38 38 18 39 39 5 21 21 22 23 23 21 24 24 21 41 41 3 22 42 22 42 42 43 44 45 44 45 45 128.6908 114.6155 116.5672 112.4119 120.345 127.243 105.8054 101.4575 110.2577 112.0187 112.9724 110.6814 109.3101 107.996 108.9703 111.8702 108.8851 112.162 106.8842 102.3901 113.1843 109.1796 112.2865 111.3259 108.3963 112.3071 128.9713 118.7187 110.6614 127.9073 121.4194 112.4066 111.4026 109.7916 108.1617 107.2676 107.6093 112.1946 111.3756 110.2623 107.6172 107.6485 107.545 110.3415 111.4299 112.7108 107.8081 107.2978 107.0199 117.5524 124.0931 118.3335 120.064 118.7641 121.1707 120.367 121.3356 118.2973 119.9492 120.2769 119.7733 123.4887 119.4543 117.0544 135.6818 120.972 103.2892 111.1324 117.301 131.5344 107.3572 122.0002 130.6389 105.7194 110.7814 109.3943 110.1985 108.1853 112.3175 110.3671 110.0688 108.7819 109.4578 109.0963 109.0419 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 40 40 16 16 40 40 23 25 7 7 25 25 7 7 7 23 23 23 6 6 11 11 11 13 13 13 14 14 14 9 9 13 13 14 14 9 9 9 11 11 11 14 14 14 9 9 9 11 11 11 13 13 13 8 8 8 26 26 26 27 27 27 9 9 15 15 28 28 9 9 9 12 12 12 28 28 28 8 8 17 17 8 8 12 12 10 10 11 11 5 5 12 12 1 1 11 11 16 16 38 38 4 4 5 5 20 20 23 23 20 20 22 22 7 7 7 21 21 21 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 16 16 16 16 20 20 20 20 7 7 23 23 23 23 25 25 25 25 25 25 22 22 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 12 12 12 12 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 12 18 12 18 4 21 4 21 22 22 21 41 21 41 43 44 45 43 44 45 21 24 10 26 27 10 26 27 10 26 27 12 17 12 17 12 17 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 12 15 28 12 15 28 12 15 28 11 16 11 16 11 16 35 36 37 35 36 37 35 36 37 10 16 10 16 1 19 1 19 5 18 5 18 19 38 19 38 18 39 18 39 17 39 17 39 22 23 22 23 7 24 7 24 6 41 6 41 2 3 42 2 3 42 -174.6178 7.0826 1.1087 -177.1909 3.4226 -177.1688 -172.2334 7.1752 -0.5883 179.4711 0.6591 -179.9691 -179.4053 -0.0334 -63.3654 57.5601 176.9747 116.7036 -122.371 -2.9564 0.2852 178.4567 21.0583 -97.0754 144.9608 141.0108 22.8772 -95.0867 -97.0194 144.8469 26.8831 -11.5818 169.05 -129.5921 51.0396 107.4564 -71.9118 176.8524 -61.5648 57.5379 -70.4152 51.1676 170.2703 53.2951 174.8779 -66.0194 55.718 176.429 -64.2587 -56.7204 63.9906 -176.6972 178.2282 -61.0609 58.2514 -22.6293 98.467 -140.7053 95.5589 -143.3448 -22.517 -146.3556 -25.2593 95.5684 15.5847 -165.6745 -106.1278 72.613 132.1268 -49.1324 64.33 -55.3996 -175.7407 179.6575 59.9279 -60.4131 -56.9404 -176.67 62.989 -2.5343 178.6299 176.9057 -1.9301 1.169 -178.4264 -178.1645 2.2401 3.243 -178.3568 -178.1377 0.2625 179.4251 -0.6834 1.1379 -178.9706 179.522 -0.7713 -0.8774 178.8292 -0.8496 179.4423 179.2557 -0.4525 -159.5993 17.1443 20.9671 -162.2892 177.2255 -0.6037 0.0941 -177.7352 -178.0982 2.6039 -0.4352 -179.7331 -125.4475 117.9125 -2.7836 52.2738 -64.3661 174.9377 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 695 A 670 A 1060 695 2293.1334447662 45 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= 670 RedAO= T EigKep= 1.05D-06 NBF= 670 NBsUse= 666 1.00D-06 EigRej= 4.57D-07 NBFU= 666 Berny optimization. local minimum Step number 48 out of a maximum of 263 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00186 0.00334 0.00349 0.00365 0.00387 0.00441 0.00728 0.00993 0.01241 0.01395 0.01465 0.01689 0.01757 0.01895 0.02073 0.02130 0.02205 0.02292 0.02305 0.02362 0.02394 0.02517 0.02791 0.03488 0.03792 0.04055 0.04390 0.04475 0.04812 0.05121 0.05489 0.05496 0.05500 0.05620 0.05641 0.05683 0.05755 0.06264 0.07472 0.07509 0.07642 0.07702 0.07842 0.08372 0.10852 0.12131 0.13299 0.13935 0.14910 0.15676 0.15822 0.15955 0.15964 0.15988 0.15998 0.16000 0.16004 0.16007 0.16014 0.16039 0.16046 0.16065 0.16268 0.16529 0.17728 0.20440 0.21656 0.22053 0.22717 0.22924 0.23392 0.23817 0.24145 0.24582 0.24979 0.25089 0.25242 0.25516 0.27230 0.27600 0.28618 0.29261 0.29416 0.29872 0.30428 0.31469 0.33693 0.34420 0.34531 0.34577 0.34608 0.34613 0.34647 0.34696 0.34714 0.34744 0.34789 0.34837 0.34897 0.34954 0.35138 0.35154 0.35360 0.35422 0.35729 0.36113 0.36319 0.37173 0.38311 0.39837 0.41670 0.42420 0.44362 0.45597 0.47029 0.47154 0.47945 0.48205 0.48975 0.50086 0.51185 0.53744 0.54266 0.55618 0.57601 0.58418 0.61846 0.91238 -5.62653375e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 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 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1.83015 1.94053 1.89679 1.93139 1.88568 1.97295 1.91224 1.91297 1.89049 1.91628 1.91567 1.91599 -2.42834 0.75053 0.43168 -2.67264 -0.08049 3.05311 -2.93541 0.19819 -0.00652 3.13734 0.00648 3.14001 -3.13758 -0.00405 -1.03525 1.06852 -3.12455 2.10899 -2.07043 0.01969 0.00402 3.12595 0.34736 -1.71690 2.50138 2.44490 0.38064 -1.68427 -1.69884 2.52008 0.45518 -0.20951 2.97800 -2.28526 0.90226 1.85859 -1.23709 3.12096 -1.05323 1.03153 -1.18422 0.92477 3.00954 0.95952 3.06851 -1.12990 0.95656 3.05958 -1.13635 -0.99995 1.10307 -3.09286 3.11077 -1.06939 1.01786 -0.35719 1.76220 -2.40789 1.70435 -2.45945 -0.34635 -2.50565 -0.38626 1.72684 0.23018 -2.94941 -1.91206 1.19153 2.27123 -0.90837 1.09159 -0.99923 -3.10148 3.11671 1.02589 -1.07636 -1.03974 -3.13056 1.05037 -0.01217 -3.11888 3.08918 -0.01753 -0.02114 3.12230 -3.11447 0.02897 0.06781 -3.11006 -3.11510 -0.00979 3.13081 -0.00536 0.02675 -3.10941 3.13100 -0.02024 -0.01241 3.11954 -0.01599 3.13536 3.12019 -0.01164 -2.93898 0.20396 0.21037 -2.92987 -3.14071 0.02441 -0.00030 -3.11837 3.13701 0.00440 -0.00360 -3.13621 -2.13215 2.12455 0.00681 0.98486 -1.04163 3.12381 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.000939 0.000211 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.834151e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 4 5 5 5 6 6 6 7 8 8 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 14 14 15 15 15 16 17 18 18 19 20 21 21 22 23 24 25 25 25 17 24 24 20 16 20 40 7 23 25 22 9 11 13 14 10 26 27 12 15 28 12 17 16 29 30 31 32 33 34 35 36 37 18 19 19 38 39 21 22 23 24 41 42 43 44 45 1.3698 1.3828 1.3939 1.2393 1.4192 1.3617 1.0104 1.3468 1.3448 1.459 1.3317 1.5603 1.521 1.537 1.5424 1.5511 1.093 1.0923 1.5163 1.5386 1.0946 1.3971 1.3849 1.3994 1.0923 1.0936 1.0944 1.0923 1.0937 1.0943 1.0936 1.0929 1.0933 1.3996 1.386 1.3934 1.0804 1.0831 1.4782 1.4231 1.3894 1.4854 1.0776 1.0879 1.0899 1.09 1.0879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 20 7 7 23 6 9 9 9 11 11 13 8 8 8 10 10 26 9 9 9 12 12 15 8 8 12 10 10 11 8 8 8 29 29 30 8 8 8 32 32 33 10 10 10 35 35 36 5 5 12 1 1 11 16 16 19 17 17 18 4 4 5 20 20 22 7 7 21 6 6 21 2 2 2 3 3 22 6 6 6 43 43 44 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 20 40 40 23 25 25 22 11 13 14 13 14 14 10 26 27 26 27 27 12 15 28 15 28 28 12 17 17 11 16 16 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 12 18 18 11 19 19 19 38 38 18 39 39 5 21 21 22 23 23 21 24 24 21 41 41 3 22 42 22 42 42 43 44 45 44 45 45 125.9279 115.0783 117.1137 112.1694 120.262 127.5685 105.4398 101.6557 111.0157 111.7204 112.7781 109.9778 109.5279 108.0345 108.8128 111.4493 109.0574 111.9737 107.4512 102.6202 114.0102 109.7298 112.0844 110.506 107.8434 112.2216 129.4705 118.2589 111.0797 128.0152 120.8697 111.4119 110.9597 109.749 108.3635 108.1179 108.1337 111.3038 110.8059 109.9315 108.2334 108.2376 108.232 110.0598 111.0044 111.3252 108.2276 108.0305 108.082 118.633 121.9673 119.3658 119.559 118.2351 122.2058 120.1469 120.1364 119.716 119.1236 119.8589 121.0151 122.8423 120.0696 117.0866 134.6622 121.8136 103.5242 111.2625 116.9137 131.8115 107.6027 121.9803 130.415 104.86 111.186 108.6785 110.6595 108.0405 113.0417 109.5628 109.6052 108.3181 109.795 109.7601 109.7772 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 40 40 16 16 40 40 23 25 7 7 25 25 7 7 7 23 23 23 6 6 11 11 11 13 13 13 14 14 14 9 9 13 13 14 14 9 9 9 11 11 11 14 14 14 9 9 9 11 11 11 13 13 13 8 8 8 26 26 26 27 27 27 9 9 15 15 28 28 9 9 9 12 12 12 28 28 28 8 8 17 17 8 8 12 12 10 10 11 11 5 5 12 12 1 1 11 11 16 16 38 38 4 4 5 5 20 20 23 23 20 20 22 22 7 7 7 21 21 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 16 16 16 16 20 20 20 20 7 7 23 23 23 23 25 25 25 25 25 25 22 22 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 12 12 12 12 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 12 18 12 18 4 21 4 21 22 22 21 41 21 41 43 44 45 43 44 45 21 24 10 26 27 10 26 27 10 26 27 12 17 12 17 12 17 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 12 15 28 12 15 28 12 15 28 11 16 11 16 11 16 35 36 37 35 36 37 35 36 37 10 16 10 16 1 19 1 19 5 18 5 18 19 38 19 38 18 39 18 39 17 39 17 39 22 23 22 23 7 24 7 24 6 41 6 41 2 3 42 2 3 -139.1104 43.0247 24.7356 -153.1293 -4.6214 174.9238 -168.1758 11.3694 -0.3775 179.7627 0.3751 179.9106 -179.7777 -0.2423 -59.3101 61.2267 -179.0189 120.8537 -118.6094 1.1449 0.2328 179.1099 19.9045 -98.3693 143.3207 140.0855 21.8117 -96.4984 -97.3334 144.3928 26.0828 -12.0064 170.6248 -130.9381 51.693 106.4868 -70.882 178.8175 -60.346 59.1025 -67.8508 52.9856 172.4341 54.9759 175.8123 -64.7392 54.8084 175.3021 -65.107 -57.2907 63.2029 -177.2062 178.2356 -61.2707 58.3202 -20.4665 100.967 -137.9611 97.6508 -140.9157 -19.8438 -143.5642 -22.1307 98.9412 13.188 -168.9866 -109.5523 68.2731 130.1298 -52.0449 62.5433 -57.2516 -177.7023 178.5741 58.7793 -61.6714 -59.572 -179.3668 60.1824 -0.6952 -178.6992 176.999 -1.005 -1.2119 178.8947 -178.4465 1.6602 3.8824 -178.1959 -178.4817 -0.56 179.3825 -0.3076 1.5328 -178.1574 179.3944 -1.1591 -0.7108 178.7356 -0.9167 179.6435 178.7748 -0.665 -168.3912 11.6843 12.0503 -167.8742 -179.9512 1.3923 -0.0172 -178.6737 179.7364 0.254 -0.2083 -179.6907 -122.1739 121.716 0.3809 56.422 -59.6881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0508138958 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 0 331.20730959999975 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;5;6;7;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nF0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8108,1.8941,.2883;-1.9822,-1.5347,1.917;-1.7982,-2.3141,-.1088;-1.6299,2.544,-.045;-.5438,.5483,-.0206;-5.1186,.4189,-.3193;-4.7204,-.7654,.1236;4.0009,-.9773,-.0801;2.951,-2.1096,.0287;1.5759,-1.5186,-.3272;3.1297,.2531,.0428;1.777,-.0463,-.0595;5.027,-1.0967,1.0467;4.7259,-.9941,-1.4291;1.158,-1.7937,-1.7731;.7998,.9471,.0559;3.5061,1.5687,.2228;1.2145,2.2625,.273;2.5661,2.5689,.3467;-1.657,1.3206,-.0371;-2.9554,.6243,-.0593;-3.4172,-.6683,.2847;-4.1094,1.2836,-.4372;-2.7073,-1.8569,.8126;-6.5134,.6568,-.6148;2.9244,-2.4713,1.0587;3.2075,-2.9639,-.6008;.8185,-1.9443,.3382;5.815,-.3484,.9718;4.5562,-.998,2.026;5.5061,-2.0769,1.0079;4.0334,-.9423,-2.2695;5.4178,-.1554,-1.5192;5.3066,-1.9126,-1.5349;1.0276,-2.8645,-1.9328;1.9098,-1.4404,-2.4791;.2173,-1.3092,-2.0391;.5033,3.0622,.3854;2.8771,3.5931,.5063;-.6811,-.4416,-.1371;-4.2595,2.2926,-.7841;-3.3879,-2.6725,1.0522;-6.8428,.0146,-1.4277;-7.1194,.4646,.2668;-6.6362,1.6939,-.9096; 0.000000 7.781626 0.000000 7.845078 2.178399 0.000000 6.482006 4.539770 4.861483 0.000000 5.529770 3.187803 3.126440 2.272273 0.000000 10.056734 4.319131 4.305704 4.094142 4.586348 0.000000 9.896580 3.362405 3.315380 4.531126 4.380626 1.325642 0.000000 3.006029 6.332229 5.951299 6.641353 4.794343 9.228906 8.726249 0.000000 4.422193 5.313454 4.755596 6.530470 4.390990 8.463656 7.788836 1.548038 0.000000 4.742332 4.206742 3.473473 5.182857 2.976448 6.969255 6.357153 2.496982 1.538472 0.000000 2.362005 5.730680 5.558602 5.283066 3.685955 8.257959 7.916300 1.512555 2.369489 2.385406 0.000000 3.618043 4.500333 4.234033 4.279835 2.396048 6.916114 6.539535 2.411064 2.375593 1.509872 1.389299 0.000000 3.093050 7.076534 7.028489 7.665582 5.905817 10.348690 9.796518 1.528586 2.524209 3.738330 2.535576 3.590191 0.000000 3.361325 7.515841 6.786000 7.404827 5.668623 10.007166 9.575785 1.531586 2.553422 3.378179 2.503976 3.386850 2.496134 0.000000 5.584975 4.852238 3.432099 5.438233 3.384080 6.812077 6.261736 3.408098 2.561476 1.529997 3.372609 2.524432 4.837926 3.672603 0.000000 4.127813 4.166847 4.172825 2.909251 1.403639 5.953740 5.780062 3.737554 3.737966 2.613244 2.431184 1.398266 4.798758 4.624776 3.314449 0.000000 1.346278 6.528583 6.581900 5.234638 4.183541 8.717832 8.551699 2.611251 3.725031 3.682318 1.380181 2.382812 3.177510 3.284056 4.560992 2.781751 0.000000 3.615114 5.228798 5.492510 2.875995 2.473151 6.622535 6.664303 4.287759 4.710679 3.845455 2.785472 2.399476 5.139813 5.082604 4.543371 1.396168 2.394787 0.000000 2.344600 6.323947 6.564955 4.214405 3.726875 8.007570 8.016230 3.849150 4.705061 4.259370 2.402699 2.761715 4.470150 4.529173 5.050598 2.415499 1.378092 1.387873 0.000000 6.501275 3.475198 3.638145 1.223779 1.354913 3.588242 3.709619 6.106868 5.744916 4.312363 4.904952 3.696034 7.189769 6.930864 4.542672 2.486704 5.175515 3.037901 4.420440 0.000000 7.876996 3.084583 3.158530 2.332866 2.413118 2.188402 2.253825 7.138397 6.509106 5.019656 6.097346 4.779667 8.240375 7.968634 5.069886 3.770816 6.536222 4.492486 5.868034 1.473504 0.000000 8.617710 2.339718 2.341918 3.690798 3.135187 2.107566 1.316693 7.433488 6.534257 5.101763 6.615847 5.242529 8.489236 8.327859 5.141247 4.521573 7.275923 5.481081 6.803174 2.675354 1.415112 0.000000 8.970382 4.243830 4.288743 2.808884 3.664332 1.334244 2.210483 8.427110 7.847306 6.339313 7.327827 6.046492 9.557203 9.177941 6.244941 4.945296 7.649268 5.459499 6.843143 2.485075 1.381659 2.193261 0.000000 8.418195 1.359858 1.372826 4.611302 3.340610 3.503575 2.391361 6.824302 5.717942 4.445147 6.254240 4.913974 7.775023 7.811703 4.650801 4.553536 7.119566 5.713226 6.900243 3.452742 2.641665 1.481660 3.659332 0.000000 11.427325 5.634236 5.596056 5.266355 6.000072 1.445470 2.404752 10.654005 9.881433 8.381660 9.673984 8.338639 11.790476 11.389109 8.136136 7.349618 10.095685 7.942752 9.328389 4.935515 3.601225 3.485940 2.490776 4.779404 0.000000 4.817512 5.068418 4.867352 6.863966 4.723522 8.656959 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0.4648373 0.1148399 0.1048854 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= 685 685 685 685 685 MxSgAt= 45 MxSgA2= 45. 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= 670 RedAO= T EigKep= 1.36D-06 NBF= 670 NBsUse= 666 1.00D-06 EigRej= 6.06D-07 NBFU= 666 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= 688 688 688 688 688 MxSgAt= 45 MxSgA2= 45. 1 2.38411253e+00 -1.39905782e+00 8.20171188e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 9 9 9 8 7 7 7 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 0.015895098 0.003352193 0.000996808 0.008794236 0.002164056 0.013103840 0.010646662 -0.005496663 -0.008431136 0.001003867 0.021984026 -0.000135906 0.000068720 -0.002737794 -0.000075651 -0.010268946 0.007632258 -0.004007109 -0.009862559 -0.016807707 0.003957261 0.001552540 -0.000936039 0.000420402 0.000579992 -0.006688944 0.001132869 -0.002471075 -0.002619926 0.001499734 0.002070429 -0.000322249 0.000287465 -0.001606184 -0.001762844 0.000074560 0.003705346 -0.000508473 0.003618172 0.002799040 -0.000074984 -0.005630450 -0.001981274 -0.001046179 -0.005582490 0.002141801 0.000526979 0.000034535 -0.009935502 -0.001630348 -0.000194096 -0.002507957 0.005407656 0.000578064 0.000939231 0.005620355 0.000751430 -0.003601541 -0.014536871 0.000361025 0.003595011 0.001449919 0.000090688 0.011286680 -0.002658444 0.003067303 0.002142183 0.010304191 -0.003538807 -0.014192576 -0.000214857 -0.003952718 -0.007765114 0.002458793 -0.001900181 0.000171602 0.000199304 0.001055253 0.000304921 -0.000218047 -0.000808164 -0.000791944 0.000338675 0.000007986 0.000642373 0.002545652 -0.000860532 -0.001332963 0.000498117 0.001334244 0.000457953 -0.002107341 -0.000534759 -0.001687821 0.000152313 -0.000297027 0.000862061 0.002018710 0.000822460 0.000739915 -0.001846155 0.000482314 0.000039958 -0.002372463 0.000250096 0.001741150 0.000742536 -0.000192905 -0.001735460 0.001097588 0.000857442 -0.001716464 -0.000629012 -0.000185696 0.001452820 0.000491965 0.000110158 -0.002613446 -0.002692050 0.000414085 0.000317097 0.000156232 0.000182103 0.000264582 -0.000387272 0.000776300 0.000062146 -0.001961136 -0.001555706 -0.000625825 -0.000961239 0.002172448 0.000419239 0.002075519 -0.000555709 0.021984026 0.004738503 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1237.39333970215 -1237.39334288191 -0.000003179763 -1237.39334287050 0.000000011411 -1237.39334292004 -0.000000049535 -1237.39334292070 -0.000000000657 -1237.39334292113 -0.000000000431 -1237.39334292112 0.000000000002 -1237.39334292131 -0.000000000186 -1237.39334292 8 1.232493450731e+03 -7.454387884016e+03 2.705348815719e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245742404 LenY= 4245258684 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) PT503728.400S 2021-12-24T17:20:41.000 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 F F F O N N N 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 -0.196099 -0.114427 -0.076231 -0.464738 -0.048672 0.102231 -0.203024 1.014688 -1.130683 0.241394 0.381179 -0.077252 -0.662072 -0.589645 -0.606237 0.169170 -0.677808 -0.044389 -0.208338 0.039305 0.818917 -0.782256 0.063340 -0.246950 -0.314494 0.168931 0.169701 0.189502 0.154559 0.152354 0.156738 0.151016 0.157434 0.154171 0.163628 0.161169 0.160053 0.177802 0.166511 0.304748 0.185491 0.246650 0.201989 0.201295 0.189351 -0.00000 -24.70494 -24.70213 -24.69175 -19.10695 -14.41585 -14.35873 -14.35834 -10.35167 -10.30054 -10.25765 -10.22903 -10.22678 -10.22410 -10.20877 -10.20008 -10.18768 -10.18542 -10.18277 -10.18266 -10.18180 -10.17786 -10.15838 -10.15327 -10.15156 -10.15071 -1.26782 -1.22660 -1.21066 -1.08106 -1.05659 -0.95288 -0.88273 -0.87436 -0.83068 -0.81792 -0.78438 -0.75923 -0.74817 -0.73890 -0.70332 -0.68457 -0.67996 -0.65923 -0.64016 -0.62472 -0.60485 -0.59700 -0.58269 -0.57447 -0.56576 -0.56207 -0.54976 -0.53489 -0.51469 -0.50102 -0.49940 -0.49390 -0.48445 -0.47427 -0.46014 -0.45439 -0.45181 -0.44644 -0.44338 -0.43864 -0.43461 -0.43018 -0.42353 -0.42000 -0.41753 -0.40921 -0.40722 -0.40313 -0.39963 -0.39167 -0.38617 -0.37991 -0.36991 -0.36725 -0.35486 -0.34392 -0.33562 -0.33474 -0.32927 -0.32456 -0.30946 -0.30424 -0.28644 -0.28417 -0.27350 -0.25047 -0.23254 -0.04915 -0.02119 -0.01829 -0.00400 0.00392 0.01179 0.01706 0.02288 0.02558 0.03035 0.03476 0.03691 0.04077 0.04661 0.04872 0.05004 0.05466 0.05815 0.06111 0.06314 0.06946 0.07132 0.07450 0.07673 0.07939 0.08277 0.08662 0.08741 0.08992 0.09613 0.09950 0.10225 0.10885 0.11071 0.11572 0.12000 0.12011 0.12411 0.12768 0.13173 0.13550 0.13747 0.13896 0.14524 0.14794 0.15081 0.15154 0.15741 0.16045 0.16261 0.16394 0.16462 0.16940 0.17040 0.17157 0.17700 0.17874 0.18081 0.18424 0.18778 0.18994 0.19325 0.19631 0.19792 0.20012 0.20068 0.20326 0.20507 0.20914 0.21231 0.21355 0.21519 0.21756 0.22149 0.22477 0.22774 0.22899 0.23101 0.23606 0.23956 0.24187 0.24485 0.24619 0.24920 0.25083 0.25282 0.25603 0.25960 0.26134 0.26228 0.26588 0.26927 0.26940 0.27246 0.27609 0.27760 0.28064 0.28569 0.28860 0.29399 0.29782 0.29813 0.30178 0.30872 0.31078 0.31206 0.31639 0.31708 0.32203 0.32768 0.33149 0.33253 0.33536 0.34444 0.34493 0.34747 0.34906 0.35632 0.36121 0.36546 0.36827 0.37129 0.37593 0.38035 0.38288 0.38503 0.39173 0.39365 0.39698 0.40189 0.40605 0.41633 0.42182 0.42494 0.42829 0.43274 0.44275 0.44901 0.45196 0.46314 0.46732 0.46931 0.47605 0.48483 0.48895 0.48949 0.49659 0.49728 0.51156 0.51597 0.52058 0.52348 0.53069 0.53535 0.53921 0.54123 0.54828 0.55634 0.56219 0.56704 0.57618 0.58331 0.58862 0.59208 0.60126 0.60445 0.61283 0.61299 0.61372 0.61993 0.62710 0.63256 0.63505 0.63753 0.64688 0.65280 0.66332 0.66765 0.67129 0.67623 0.68319 0.68982 0.69343 0.69613 0.69909 0.70509 0.70830 0.70886 0.71490 0.71860 0.72170 0.72794 0.73228 0.73777 0.74005 0.74382 0.74874 0.75243 0.76068 0.76213 0.77725 0.77877 0.78151 0.78696 0.79247 0.80138 0.80499 0.81156 0.81517 0.81771 0.82309 0.83247 0.84730 0.85397 0.85799 0.86382 0.87958 0.88030 0.88486 0.89578 0.89826 0.90310 0.92383 0.92541 0.93598 0.93927 0.94907 0.95535 0.96195 0.97413 0.98018 0.98681 0.99944 1.00386 1.01603 1.02057 1.03118 1.03708 1.04568 1.05479 1.06535 1.07119 1.07389 1.08380 1.08707 1.09728 1.10151 1.11763 1.12560 1.14096 1.16314 1.17135 1.17470 1.18067 1.19271 1.20157 1.20329 1.21307 1.23160 1.25365 1.26590 1.27660 1.29343 1.29823 1.30227 1.31629 1.32841 1.33702 1.34343 1.36408 1.38645 1.39926 1.40698 1.42289 1.42627 1.43537 1.44198 1.44461 1.45055 1.45714 1.46388 1.47188 1.47992 1.48296 1.49182 1.49979 1.50255 1.50795 1.51114 1.51666 1.51865 1.52685 1.53225 1.53955 1.54187 1.54403 1.55068 1.55492 1.56185 1.56800 1.57018 1.57705 1.58367 1.59393 1.59814 1.60574 1.61509 1.62019 1.62324 1.63500 1.64276 1.64799 1.65486 1.66000 1.66228 1.66650 1.67319 1.68168 1.68973 1.70285 1.70411 1.71330 1.71994 1.72979 1.73738 1.74216 1.74894 1.75465 1.76463 1.77163 1.78033 1.78400 1.79169 1.80184 1.80774 1.81652 1.83286 1.84224 1.84833 1.85901 1.86307 1.87320 1.88046 1.88332 1.89527 1.90039 1.91684 1.92161 1.93270 1.93914 1.94376 1.95170 1.96061 1.98202 1.98455 2.00227 2.00720 2.00935 2.01674 2.03011 2.03618 2.04516 2.05880 2.06213 2.07059 2.07719 2.08336 2.09247 2.10952 2.12083 2.12662 2.14435 2.14826 2.16585 2.17012 2.18030 2.18877 2.19780 2.20723 2.21168 2.23224 2.23502 2.25253 2.27205 2.27695 2.31146 2.32264 2.33348 2.34092 2.37205 2.38905 2.39372 2.39988 2.40852 2.43481 2.45851 2.46167 2.46623 2.47578 2.48179 2.49402 2.50102 2.51483 2.52376 2.52641 2.53223 2.53791 2.54004 2.55568 2.56348 2.57745 2.58292 2.58555 2.59046 2.60027 2.62224 2.63021 2.63829 2.65365 2.66281 2.67464 2.67815 2.68329 2.69509 2.70827 2.71743 2.72387 2.72653 2.72959 2.73218 2.74098 2.75500 2.76378 2.77647 2.78730 2.79277 2.79970 2.80846 2.81425 2.81792 2.83551 2.84833 2.85741 2.86746 2.88524 2.89237 2.90698 2.91453 2.92467 2.93164 2.95456 2.95835 2.96354 2.97724 2.98679 2.99715 3.01242 3.02240 3.03177 3.04059 3.05239 3.06197 3.07133 3.09159 3.13288 3.14700 3.17634 3.18719 3.21383 3.22505 3.23896 3.24676 3.26372 3.26927 3.29652 3.34026 3.35941 3.37968 3.41339 3.43013 3.43989 3.45095 3.49511 3.53298 3.57460 3.61872 3.67124 3.68260 3.68704 3.72951 3.73761 3.75083 3.75586 3.77075 3.77824 3.79183 3.79968 3.80816 3.82370 3.82749 3.83010 3.83590 3.84626 3.84963 3.85401 3.85596 3.87166 3.89604 3.91614 3.93119 3.96884 3.98196 4.00169 4.00623 4.03000 4.07078 4.09873 4.10300 4.13422 4.13805 4.21715 4.25701 4.29242 4.29969 4.33253 4.37885 4.43116 4.47840 4.59892 4.77058 4.86227 4.87141 4.88355 4.91945 4.98732 5.09749 5.12630 5.27532 5.43652 5.78685 6.35392 6.36071 6.39145 6.41622 6.47796 6.49716 6.58164 6.67830 6.75616 23.54351 23.66939 23.76523 23.84066 23.87667 23.88903 23.93179 23.93450 23.94801 23.95313 23.97402 23.99025 23.99915 24.01253 24.06699 24.10274 24.10551 24.18309 35.50320 35.57110 35.66104 50.03392 66.76486 66.82042 66.83316 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 F F F O N N N 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 -0.201885 -0.122873 -0.105149 -0.483242 0.030023 0.082265 -0.170717 1.070927 -1.104329 0.338308 0.543990 -0.131835 -0.635803 -0.599837 -0.631680 -0.189648 -0.816197 0.102105 0.073142 -0.409283 0.925802 -0.842639 0.091476 -0.142857 -0.298773 0.171901 0.172552 0.179454 0.155977 0.153804 0.157459 0.151966 0.158079 0.155328 0.160301 0.162866 0.161856 0.172881 0.171467 0.303054 0.189958 0.255582 0.202627 0.203358 0.188238 -0.00000 2.50469991e+00 -1.51059837e+00 9.17261089e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.3663 -3.8396 2.3314 7.7915 -111.5156 -150.8039 -147.5523 13.1714 10.9177 -1.4326 25.1083 -14.1800 -10.9283 13.1714 10.9177 -1.4326 370.7235 -29.4293 -1.2543 4.7443 14.1630 88.6443 25.8645 -2.7777 -22.6144 22.7190 -8978.1045 -2006.8253 -1029.8614 505.5502 436.2838 -141.9947 -6.4721 36.9947 35.8116 -2031.7428 -1803.1573 -478.6414 107.0644 -6.5301 -10.5333 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1237.3933429 3.087E-9 5.452E-6 18.6003925,-10.3314725,-8.26892,-9.6743976,8.3854673,1.1304223 C01 [X(C18H20F3N3O1)] -2.5181114 -1.5268364 -0.8512828 -0.000004739 -0.000002271 0.000007504 0.000002846 -0.000000578 0.000006807 -0.000007870 0.000005558 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AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;5;6;7;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nF0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8509,1.8594,.4015;-2.3488,-1.006,2.558;-1.7978,-2.2242,.8097;-1.4261,2.3708,-.5464;-.5382,.4945,.4083;-5.0402,.3399,-.5952;-4.7509,-.7046,.2043;4.0219,-.9778,-.2543;2.9931,-2.1492,-.193;1.5689,-1.5435,-.296;3.1543,.2132,.1229;1.7928,-.0998,.1099;5.1783,-1.2076,.7317;4.5872,-.7884,-1.6768;.9387,-1.66,-1.6948;.8298,.8722,.4033;3.5249,1.5157,.4129;1.2411,2.1708,.7247;2.5958,2.497,.7202;-1.5712,1.2268,-.0926;-2.9079,.5957,-.0887;-3.4638,-.5661,.5167;-3.9765,1.139,-.7909;-2.8775,-1.5886,1.4207;-6.3856,.5013,-1.136;3.0957,-2.6584,.7687;3.181,-2.8872,-.9761;.9027,-2.0428,.4147;5.9133,-.4013,.6793;4.8094,-1.2713,1.7593;5.6863,-2.1472,.4934;3.7864,-.6535,-2.4074;5.242,.0864,-1.7214;5.1705,-1.6678,-1.9666;.8154,-2.7127,-1.9642;1.5705,-1.1857,-2.4499;-.0453,-1.1846,-1.7284;.5099,2.9233,.9823;2.9293,3.4989,.9611;-.7114,-.4852,.5849;-4.0313,2.0215,-1.4068;-3.5922,-2.352,1.7205;-6.6471,-.3734,-1.7313;-7.097,.6174,-.3183;-6.3976,1.3901,-1.7633; Gaussian 16 GINC-DEPAZ19 APULGAR Optimization fluindapyr CONF6 water EM64L-G16RevC.01 129 C1[X(C18H20F3N3O)] 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 0 331.20730959999975 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;5;6;7;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nF0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8509,1.8594,.4015;-2.3488,-1.006,2.558;-1.7978,-2.2242,.8097;-1.4261,2.3708,-.5464;-.5382,.4945,.4083;-5.0402,.3399,-.5952;-4.7509,-.7046,.2043;4.0219,-.9778,-.2543;2.9931,-2.1492,-.193;1.5689,-1.5435,-.296;3.1543,.2132,.1229;1.7928,-.0998,.1099;5.1783,-1.2076,.7317;4.5872,-.7884,-1.6768;.9387,-1.66,-1.6948;.8298,.8722,.4033;3.5249,1.5157,.4129;1.2411,2.1708,.7247;2.5958,2.497,.7202;-1.5712,1.2268,-.0926;-2.9079,.5957,-.0887;-3.4638,-.5661,.5167;-3.9765,1.139,-.7909;-2.8775,-1.5886,1.4207;-6.3856,.5013,-1.136;3.0957,-2.6584,.7687;3.181,-2.8872,-.9761;.9027,-2.0428,.4147;5.9133,-.4013,.6793;4.8094,-1.2713,1.7593;5.6863,-2.1472,.4934;3.7864,-.6535,-2.4074;5.242,.0864,-1.7214;5.1705,-1.6678,-1.9666;.8154,-2.7127,-1.9642;1.5705,-1.1857,-2.4499;-.0453,-1.1846,-1.7284;.5099,2.9233,.9823;2.9293,3.4989,.9611;-.7114,-.4852,.5849;-4.0313,2.0215,-1.4068;-3.5922,-2.352,1.7205;-6.6471,-.3734,-1.7313;-7.097,.6174,-.3183;-6.3976,1.3901,-1.7633; Optimization fluindapyr CONF6 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 19 19 19 16 14 14 14 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 18.9984033 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 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 1 0 2 2 2 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 6.7500000 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 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/fluindapyr/water/CONF6/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 1 2 3 4 5 5 5 6 6 6 7 8 8 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 14 14 15 15 15 16 17 18 18 19 20 21 21 22 23 24 25 25 25 17 24 24 20 16 20 40 7 23 25 22 9 11 13 14 10 26 27 12 15 28 12 17 16 29 30 31 32 33 34 35 36 37 18 19 19 38 39 21 22 23 24 41 42 43 44 45 1.3698 1.3828 1.3939 1.2393 1.4192 1.3617 1.0104 1.3468 1.3448 1.459 1.3317 1.5603 1.521 1.537 1.5424 1.5511 1.093 1.0923 1.5163 1.5386 1.0946 1.3971 1.3849 1.3994 1.0923 1.0936 1.0944 1.0923 1.0937 1.0943 1.0936 1.0929 1.0933 1.3996 1.386 1.3934 1.0804 1.0831 1.4782 1.4231 1.3894 1.4854 1.0776 1.0879 1.0899 1.09 1.0879 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 16 16 20 7 7 23 6 9 9 9 11 11 13 8 8 8 10 10 26 9 9 9 12 12 15 8 8 12 10 10 11 8 8 8 29 29 30 8 8 8 32 32 33 10 10 10 35 35 36 5 5 12 1 1 11 16 16 19 17 17 18 4 4 5 20 20 22 7 7 21 6 6 21 2 2 2 3 3 22 6 6 6 43 43 44 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 20 40 40 23 25 25 22 11 13 14 13 14 14 10 26 27 26 27 27 12 15 28 15 28 28 12 17 17 11 16 16 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 12 18 18 11 19 19 19 38 38 18 39 39 5 21 21 22 23 23 21 24 24 21 41 41 3 22 42 22 42 42 43 44 45 44 45 45 125.9279 115.0783 117.1137 112.1694 120.262 127.5685 105.4398 101.6557 111.0157 111.7204 112.7781 109.9778 109.5279 108.0345 108.8128 111.4493 109.0574 111.9737 107.4512 102.6202 114.0102 109.7298 112.0844 110.506 107.8434 112.2216 129.4705 118.2589 111.0797 128.0152 120.8697 111.4119 110.9597 109.749 108.3635 108.1179 108.1337 111.3038 110.8059 109.9315 108.2334 108.2376 108.232 110.0598 111.0044 111.3252 108.2276 108.0305 108.082 118.633 121.9673 119.3658 119.559 118.2351 122.2058 120.1469 120.1364 119.716 119.1236 119.8589 121.0151 122.8423 120.0696 117.0866 134.6622 121.8136 103.5242 111.2625 116.9137 131.8115 107.6027 121.9803 130.415 104.86 111.186 108.6785 110.6595 108.0405 113.0417 109.5628 109.6052 108.3181 109.795 109.7601 109.7772 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 20 20 40 40 16 16 40 40 23 25 7 7 25 25 7 7 7 23 23 23 6 6 11 11 11 13 13 13 14 14 14 9 9 13 13 14 14 9 9 9 11 11 11 14 14 14 9 9 9 11 11 11 13 13 13 8 8 8 26 26 26 27 27 27 9 9 15 15 28 28 9 9 9 12 12 12 28 28 28 8 8 17 17 8 8 12 12 10 10 11 11 5 5 12 12 1 1 11 11 16 16 38 38 4 4 5 5 20 20 23 23 20 20 22 22 7 7 7 21 21 21 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 16 16 16 16 20 20 20 20 7 7 23 23 23 23 25 25 25 25 25 25 22 22 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 12 12 12 12 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 12 18 12 18 4 21 4 21 22 22 21 41 21 41 43 44 45 43 44 45 21 24 10 26 27 10 26 27 10 26 27 12 17 12 17 12 17 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 12 15 28 12 15 28 12 15 28 11 16 11 16 11 16 35 36 37 35 36 37 35 36 37 10 16 10 16 1 19 1 19 5 18 5 18 19 38 19 38 18 39 18 39 17 39 17 39 22 23 22 23 7 24 7 24 6 41 6 41 2 3 42 2 3 42 -139.1104 43.0247 24.7356 -153.1293 -4.6214 174.9238 -168.1758 11.3694 -0.3775 179.7627 0.3751 179.9106 -179.7777 -0.2423 -59.3101 61.2267 -179.0189 120.8537 -118.6094 1.1449 0.2328 179.1099 19.9045 -98.3693 143.3207 140.0855 21.8117 -96.4984 -97.3334 144.3928 26.0828 -12.0064 170.6248 -130.9381 51.693 106.4868 -70.882 178.8175 -60.346 59.1025 -67.8508 52.9856 172.4341 54.9759 175.8123 -64.7392 54.8084 175.3021 -65.107 -57.2907 63.2029 -177.2062 178.2356 -61.2707 58.3202 -20.4665 100.967 -137.9611 97.6508 -140.9157 -19.8438 -143.5642 -22.1307 98.9412 13.188 -168.9866 -109.5523 68.2731 130.1298 -52.0449 62.5433 -57.2516 -177.7023 178.5741 58.7793 -61.6714 -59.572 -179.3668 60.1824 -0.6952 -178.6992 176.999 -1.005 -1.2119 178.8947 -178.4465 1.6602 3.8824 -178.1959 -178.4817 -0.56 179.3825 -0.3076 1.5328 -178.1574 179.3944 -1.1591 -0.7108 178.7356 -0.9167 179.6435 178.7748 -0.665 -168.3912 11.6843 12.0503 -167.8742 -179.9512 1.3923 -0.0172 -178.6737 179.7364 0.254 -0.2083 -179.6907 -122.1739 121.716 0.3809 56.422 -59.6881 178.9767 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00059 0.00198 0.00233 0.00299 0.00310 0.00412 0.00437 0.00695 0.00742 0.00904 0.00936 0.01021 0.01233 0.01488 0.01670 0.01781 0.01852 0.01910 0.02317 0.02519 0.02684 0.02886 0.03148 0.03533 0.03654 0.03920 0.04139 0.04360 0.04460 0.04488 0.04513 0.04561 0.04624 0.04672 0.04992 0.05069 0.05210 0.05322 0.05419 0.05889 0.05928 0.06381 0.06700 0.07181 0.08198 0.10368 0.10542 0.10757 0.11618 0.11738 0.11848 0.11902 0.12114 0.12220 0.13252 0.13919 0.14385 0.14470 0.14641 0.15002 0.15259 0.15419 0.15521 0.15930 0.17064 0.17506 0.17744 0.17880 0.18618 0.18783 0.19212 0.19381 0.19448 0.20009 0.20514 0.21517 0.21967 0.22590 0.23228 0.24063 0.24354 0.25368 0.26317 0.26786 0.27114 0.27659 0.28968 0.29324 0.30731 0.31297 0.32483 0.32721 0.32939 0.33016 0.33139 0.33192 0.33214 0.33240 0.33466 0.33591 0.33737 0.33951 0.34116 0.34144 0.34234 0.34272 0.34713 0.34776 0.34933 0.35295 0.36094 0.36676 0.36951 0.37600 0.37840 0.39328 0.40258 0.41611 0.42764 0.44794 0.45816 0.45925 0.47047 0.48149 0.49725 0.51092 0.55698 0.71179 0.74978 Angle between quadratic step and forces= 71.54 degrees. 1 2 0.00015505 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 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 2.58864 2.61319 2.63418 2.34189 2.68188 2.57331 1.90941 2.54505 2.54122 2.75716 2.51657 2.94846 2.87428 2.90447 2.91478 2.93119 2.06544 2.06416 2.86535 2.90761 2.06853 2.64007 2.61709 2.64447 2.06409 2.06668 2.06813 2.06413 2.06670 2.06786 2.06665 2.06520 2.06606 2.64481 2.61909 2.63316 2.04167 2.04671 2.79341 2.68921 2.62550 2.80703 2.03632 2.05586 2.05953 2.05986 2.05583 2.19786 2.00849 2.04402 1.95772 2.09897 2.22649 1.84027 1.77423 1.93759 1.94989 1.96835 1.91948 1.91162 1.88556 1.89914 1.94516 1.90341 1.95431 1.87538 1.79106 1.98985 1.91515 1.95624 1.92869 1.88222 1.95864 2.25969 2.06401 1.93871 2.23429 2.10957 1.94450 1.93661 1.91548 1.89130 1.88701 1.88729 1.94262 1.93393 1.91867 1.88903 1.88910 1.88900 1.92091 1.93739 1.94299 1.88893 1.88549 1.88639 2.07054 2.12873 2.08333 2.08670 2.06359 2.13289 2.09696 2.09678 2.08944 2.07910 2.09193 2.11211 2.14400 2.09561 2.04355 2.35030 2.12605 1.80684 1.94190 2.04053 2.30055 1.87802 2.12896 2.27617 1.83015 1.94056 1.89680 1.93137 1.88566 1.97295 1.91223 1.91297 1.89051 1.91628 1.91567 1.91597 -2.42793 0.75092 0.43172 -2.67261 -0.08066 3.05300 -2.93522 0.19843 -0.00659 3.13745 0.00655 3.14003 -3.13771 -0.00423 -1.03516 1.06861 -3.12447 2.10929 -2.07013 0.01998 0.00406 3.12606 0.34740 -1.71687 2.50142 2.44495 0.38069 -1.68421 -1.69879 2.52013 0.45523 -0.20955 2.97796 -2.28530 0.90221 1.85855 -1.23713 3.12095 -1.05324 1.03153 -1.18422 0.92477 3.00954 0.95951 3.06850 -1.12991 0.95659 3.05960 -1.13633 -0.99991 1.10310 -3.09283 3.11080 -1.06938 1.01788 -0.35721 1.76221 -2.40788 1.70433 -2.45944 -0.34634 -2.50567 -0.38625 1.72685 0.23017 -2.94937 -1.91205 1.19159 2.27119 -0.90835 1.09159 -0.99923 -3.10149 3.11671 1.02589 -1.07637 -1.03973 -3.13054 1.05038 -0.01213 -3.11889 3.08922 -0.01754 -0.02115 3.12230 -3.11448 0.02898 0.06776 -3.11011 -3.11509 -0.00977 3.13082 -0.00537 0.02675 -3.10943 3.13102 -0.02023 -0.01241 3.11952 -0.01600 3.13537 3.12021 -0.01161 -2.93898 0.20393 0.21032 -2.92996 -3.14074 0.02430 -0.00030 -3.11844 3.13699 0.00443 -0.00364 -3.13619 -2.13234 2.12435 0.00665 0.98475 -1.04175 3.12373 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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0.00003 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00004 -0.00002 0.00003 0.00003 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00036 -0.00036 0.00007 0.00007 0.00012 0.00009 -0.00030 -0.00033 0.00005 -0.00016 -0.00006 -0.00001 0.00017 0.00021 -0.00012 -0.00011 -0.00011 -0.00036 -0.00035 -0.00035 -0.00002 -0.00011 -0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00000 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00003 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00003 0.00001 -0.00004 -0.00004 -0.00009 0.00001 -0.00003 0.00005 0.00004 0.00005 0.00006 0.00005 0.00006 0.00004 0.00003 0.00003 -0.00001 0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00000 0.00002 0.00003 -0.00003 -0.00003 0.00001 0.00005 0.00001 0.00005 -0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00000 -0.00003 -0.00005 0.00006 0.00014 0.00008 0.00017 0.00006 0.00017 -0.00001 0.00010 -0.00002 -0.00008 0.00004 -0.00001 0.00017 0.00018 0.00012 0.00006 0.00007 0.00001 2.58862 2.61325 2.63411 2.34190 2.68186 2.57325 1.90941 2.54506 2.54122 2.75716 2.51658 2.94847 2.87428 2.90448 2.91477 2.93117 2.06545 2.06416 2.86536 2.90761 2.06852 2.64007 2.61709 2.64447 2.06409 2.06667 2.06812 2.06413 2.06670 2.06787 2.06665 2.06520 2.06606 2.64482 2.61909 2.63316 2.04166 2.04671 2.79343 2.68921 2.62549 2.80703 2.03632 2.05586 2.05953 2.05986 2.05583 2.19795 2.00844 2.04408 1.95772 2.09896 2.22650 1.84027 1.77423 1.93759 1.94988 1.96834 1.91949 1.91163 1.88556 1.89914 1.94515 1.90339 1.95432 1.87538 1.79106 1.98991 1.91514 1.95621 1.92871 1.88219 1.95863 2.25968 2.06402 1.93871 2.23430 2.10956 1.94450 1.93661 1.91548 1.89130 1.88702 1.88729 1.94261 1.93394 1.91866 1.88903 1.88910 1.88900 1.92091 1.93741 1.94297 1.88892 1.88549 1.88639 2.07049 2.12877 2.08334 2.08670 2.06360 2.13289 2.09695 2.09675 2.08947 2.07911 2.09193 2.11211 2.14400 2.09560 2.04356 2.35031 2.12605 1.80683 1.94190 2.04052 2.30055 1.87803 2.12896 2.27617 1.83015 1.94052 1.89678 1.93141 1.88569 1.97295 1.91224 1.91297 1.89049 1.91628 1.91567 1.91599 -2.42830 0.75056 0.43179 -2.67254 -0.08054 3.05309 -2.93553 0.19810 -0.00654 3.13729 0.00649 3.14002 -3.13754 -0.00401 -1.03527 1.06849 -3.12458 2.10894 -2.07048 0.01964 0.00404 3.12595 0.34740 -1.71685 2.50143 2.44494 0.38069 -1.68421 -1.69880 2.52013 0.45523 -0.20954 2.97798 -2.28529 0.90224 1.85855 -1.23711 3.12093 -1.05327 1.03150 -1.18425 0.92474 3.00951 0.95949 3.06849 -1.12993 0.95657 3.05959 -1.13634 -0.99993 1.10308 -3.09284 3.11077 -1.06939 1.01786 -0.35721 1.76219 -2.40790 1.70432 -2.45947 -0.34637 -2.50568 -0.38627 1.72682 0.23018 -2.94941 -1.91209 1.19150 2.27121 -0.90839 1.09164 -0.99919 -3.10145 3.11677 1.02595 -1.07631 -1.03969 -3.13051 1.05042 -0.01215 -3.11886 3.08920 -0.01752 -0.02115 3.12229 -3.11447 0.02897 0.06778 -3.11008 -3.11512 -0.00980 3.13082 -0.00532 0.02676 -3.10938 3.13099 -0.02025 -0.01242 3.11953 -0.01599 3.13537 3.12018 -0.01166 -2.93892 0.20407 0.21040 -2.92979 -3.14068 0.02447 -0.00031 -3.11835 3.13697 0.00436 -0.00360 -3.13621 -2.13216 2.12453 0.00677 0.98481 -1.04168 3.12374 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.000905 0.000155 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.176753e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 4 5 5 5 6 6 6 7 8 8 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 14 14 15 15 15 16 17 18 18 19 20 21 21 22 23 24 25 25 25 17 24 24 20 16 20 40 7 23 25 22 9 11 13 14 10 26 27 12 15 28 12 17 16 29 30 31 32 33 34 35 36 37 18 19 19 38 39 21 22 23 24 41 42 43 44 45 1.3698 1.3828 1.3939 1.2393 1.4192 1.3617 1.0104 1.3468 1.3448 1.459 1.3317 1.5603 1.521 1.537 1.5424 1.5511 1.093 1.0923 1.5163 1.5386 1.0946 1.3971 1.3849 1.3994 1.0923 1.0936 1.0944 1.0923 1.0937 1.0943 1.0936 1.0929 1.0933 1.3996 1.386 1.3934 1.0804 1.0831 1.4782 1.4231 1.3894 1.4854 1.0776 1.0879 1.0899 1.09 1.0879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 20 7 7 23 6 9 9 9 11 11 13 8 8 8 10 10 26 9 9 9 12 12 15 8 8 12 10 10 11 8 8 8 29 29 30 8 8 8 32 32 33 10 10 10 35 35 36 5 5 12 1 1 11 16 16 19 17 17 18 4 4 5 20 20 22 7 7 21 6 6 21 2 2 2 3 3 22 6 6 6 43 43 44 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 20 40 40 23 25 25 22 11 13 14 13 14 14 10 26 27 26 27 27 12 15 28 15 28 28 12 17 17 11 16 16 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 12 18 18 11 19 19 19 38 38 18 39 39 5 21 21 22 23 23 21 24 24 21 41 41 3 22 42 22 42 42 43 44 45 44 45 45 125.9279 115.0783 117.1137 112.1694 120.262 127.5685 105.4398 101.6557 111.0157 111.7204 112.7781 109.9778 109.5279 108.0345 108.8128 111.4493 109.0574 111.9737 107.4512 102.6202 114.0102 109.7298 112.0844 110.506 107.8434 112.2216 129.4705 118.2589 111.0797 128.0152 120.8697 111.4119 110.9597 109.749 108.3635 108.1179 108.1337 111.3038 110.8059 109.9315 108.2334 108.2376 108.232 110.0598 111.0044 111.3252 108.2276 108.0305 108.082 118.633 121.9673 119.3658 119.559 118.2351 122.2058 120.1469 120.1364 119.716 119.1236 119.8589 121.0151 122.8423 120.0696 117.0866 134.6622 121.8136 103.5242 111.2625 116.9137 131.8115 107.6027 121.9803 130.415 104.86 111.186 108.6785 110.6595 108.0405 113.0417 109.5628 109.6052 108.3181 109.795 109.7601 109.7772 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 40 40 16 16 40 40 23 25 7 7 25 25 7 7 7 23 23 23 6 6 11 11 11 13 13 13 14 14 14 9 9 13 13 14 14 9 9 9 11 11 11 14 14 14 9 9 9 11 11 11 13 13 13 8 8 8 26 26 26 27 27 27 9 9 15 15 28 28 9 9 9 12 12 12 28 28 28 8 8 17 17 8 8 12 12 10 10 11 11 5 5 12 12 1 1 11 11 16 16 38 38 4 4 5 5 20 20 23 23 20 20 22 22 7 7 7 21 21 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 16 16 16 16 20 20 20 20 7 7 23 23 23 23 25 25 25 25 25 25 22 22 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 12 12 12 12 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 12 18 12 18 4 21 4 21 22 22 21 41 21 41 43 44 45 43 44 45 21 24 10 26 27 10 26 27 10 26 27 12 17 12 17 12 17 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 12 15 28 12 15 28 12 15 28 11 16 11 16 11 16 35 36 37 35 36 37 35 36 37 10 16 10 16 1 19 1 19 5 18 5 18 19 38 19 38 18 39 18 39 17 39 17 39 22 23 22 23 7 24 7 24 6 41 6 41 2 3 42 2 3 -139.1104 43.0247 24.7356 -153.1293 -4.6214 174.9238 -168.1758 11.3694 -0.3775 179.7627 0.3751 179.9106 -179.7777 -0.2423 -59.3101 61.2267 -179.0189 120.8537 -118.6094 1.1449 0.2328 179.1099 19.9045 -98.3693 143.3207 140.0855 21.8117 -96.4984 -97.3334 144.3928 26.0828 -12.0064 170.6248 -130.9381 51.693 106.4868 -70.882 178.8175 -60.346 59.1025 -67.8508 52.9856 172.4341 54.9759 175.8123 -64.7392 54.8084 175.3021 -65.107 -57.2907 63.2029 -177.2062 178.2356 -61.2707 58.3202 -20.4665 100.967 -137.9611 97.6508 -140.9157 -19.8438 -143.5642 -22.1307 98.9412 13.188 -168.9866 -109.5523 68.2731 130.1298 -52.0449 62.5433 -57.2516 -177.7023 178.5741 58.7793 -61.6714 -59.572 -179.3668 60.1824 -0.6952 -178.6992 176.999 -1.005 -1.2119 178.8947 -178.4465 1.6602 3.8824 -178.1959 -178.4817 -0.56 179.3825 -0.3076 1.5328 -178.1574 179.3944 -1.1591 -0.7108 178.7356 -0.9167 179.6435 178.7748 -0.665 -168.3912 11.6843 12.0503 -167.8742 -179.9512 1.3923 -0.0172 -178.6737 179.7364 0.254 -0.2083 -179.6907 -122.1739 121.716 0.3809 56.422 -59.6881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 695 A 670 A 670 1060 695 92 92 2279.1890270229 45 45 45 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 -0.0507025610 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 8.043385 0.000000 7.813265 2.200917 0.000000 6.368693 4.678874 4.805379 0.000000 5.559276 3.185993 3.023043 2.284854 0.000000 10.056621 4.358616 4.365929 4.145975 4.615040 0.000000 9.940150 3.376500 3.375839 4.590898 4.384720 1.346784 0.000000 3.027706 6.963841 6.046004 6.401483 4.837494 9.163714 8.788970 0.000000 4.458022 6.116434 4.895284 6.331306 4.452118 8.419712 7.887586 1.560260 0.000000 4.778865 4.876705 3.608391 4.935031 3.014859 6.878703 6.394786 2.517716 1.551121 0.000000 2.380381 6.139982 5.561939 5.107158 3.714176 8.226833 7.958640 1.521004 2.388883 2.403059 0.000000 3.643565 4.895553 4.230215 4.110462 2.423998 6.883302 6.572197 2.423326 2.394331 1.516280 1.397065 0.000000 3.102064 7.748084 7.050194 7.619492 5.973306 10.419828 9.955871 1.536980 2.552791 3.767858 2.546752 3.616021 0.000000 3.376398 8.129508 7.000884 6.886085 5.680124 9.753437 9.526014 1.542434 2.568029 3.403970 2.509112 3.387577 2.515213 0.000000 5.664467 5.414883 3.752184 4.812316 3.353521 6.399620 6.073691 3.470844 2.591449 1.538639 3.423705 2.533931 4.905828 3.751246 0.000000 4.140526 4.274744 4.081289 2.869954 1.419190 5.978016 5.802532 3.747626 3.763642 2.621257 2.432344 1.399391 4.831495 4.604687 3.290295 0.000000 1.369849 6.742421 6.517282 5.115070 4.189502 8.704006 8.570974 2.628588 3.752525 3.699580 1.384905 2.387853 3.201792 3.287004 4.606085 2.770911 0.000000 3.637593 5.132239 5.343954 2.961359 2.464974 6.674500 6.666511 4.313355 4.751280 3.865909 2.802636 2.416192 5.187997 5.071600 4.540999 1.399574 2.396311 0.000000 2.365113 6.332219 6.449901 4.218470 3.732210 8.043099 8.030548 3.880473 4.751830 4.291040 2.425863 2.785836 4.515979 4.528374 5.085215 2.420585 1.385962 1.393411 0.000000 6.472065 3.551873 3.574219 1.239273 1.361738 3.615666 3.732131 6.014090 5.678125 4.192406 4.837779 3.621792 7.222320 6.670608 4.147305 2.477168 5.129280 3.077047 4.431464 0.000000 7.876289 3.143650 3.160854 2.357255 2.423334 2.206510 2.274440 7.108107 6.509034 4.965953 6.077901 4.755987 8.325345 7.785537 4.739593 3.780024 6.517592 4.511840 5.878754 1.478208 0.000000 8.661955 2.367148 2.368677 3.729350 3.113723 2.131257 1.331713 7.536502 6.685912 5.190709 6.675367 5.292820 8.668500 8.347400 5.046652 4.529445 7.292867 5.446955 6.792780 2.677227 1.423067 0.000000 8.936637 4.297149 4.315081 2.842864 3.698010 1.344754 2.233608 8.291147 7.729548 6.179987 7.248455 5.969148 9.572637 8.822524 5.728033 4.959581 7.606726 5.530368 6.879126 2.506133 1.389352 2.209106 0.000000 8.523790 1.382839 1.393949 4.653328 3.291846 3.529905 2.402235 7.126012 6.114116 4.766494 6.427485 5.074034 8.094161 8.121373 4.926911 4.564466 7.186278 5.619600 6.865809 3.452987 2.655205 1.485417 3.679535 0.000000 11.422242 5.675706 5.680019 5.332916 6.047905 1.459028 2.433748 10.549019 9.791629 8.255999 9.626922 8.294582 11.837796 11.061605 7.656951 7.387079 10.082014 8.025981 9.385837 4.979319 3.633250 3.522533 2.515883 4.817861 0.000000 4.860696 5.964406 4.912859 6.889799 4.824520 8.777371 8.105802 2.174604 1.092986 2.169727 2.943894 2.945850 2.538417 3.420858 3.423207 4.211102 4.211149 5.173280 5.179875 6.133263 6.882374 6.889670 8.177325 6.103137 10.173850 0.000000 5.216966 6.826937 5.330758 7.004082 5.213953 8.840098 8.310926 2.207709 1.092306 2.206142 3.289523 3.297935 3.118782 2.621734 2.655337 4.643766 4.629579 5.678006 5.675421 6.347406 7.070569 7.195075 8.214318 6.643524 10.150306 1.761768 0.000000 5.551140 4.029959 2.735239 5.082005 2.917854 6.481869 5.813565 3.363190 2.179569 1.094617 3.200604 2.158733 4.367922 4.418541 2.144234 2.915909 4.420212 4.238468 4.854845 4.131311 4.662107 4.610517 5.948421 3.938030 7.873805 2.305110 2.799661 0.000000 2.513273 8.494497 7.924647 7.940573 6.519006 11.052211 10.678993 2.186575 3.513299 4.596639 2.880813 4.170536 1.092267 2.731206 5.653937 5.247848 3.074052 5.333561 4.405430 7.698299 8.910460 9.379865 10.116381 8.901483 12.464852 3.611284 4.047849 5.279208 0.000000 3.412680 7.207517 6.742783 7.580425 5.791415 10.254483 9.702495 2.181950 2.807358 3.846998 2.760589 3.632204 1.093637 3.477016 5.202380 4.719222 3.351060 5.064697 4.492225 7.098079 8.152149 8.395651 9.460741 7.700906 11.698479 2.417123 3.570060 4.203063 1.772501 0.000000 4.093806 8.374227 7.491172 8.489984 6.762441 11.064727 10.540355 2.167206 2.779266 4.235636 3.481351 4.415706 1.094405 2.786417 5.250291 5.719363 4.253776 6.201504 5.583185 8.024902 9.040048 9.285699 10.286812 8.631949 12.466010 2.654911 2.997226 4.785401 1.770377 1.771663 0.000000 3.916328 7.900634 6.633272 6.307145 5.286670 9.065327 8.927980 2.190072 2.787502 3.188657 2.748312 3.258574 3.478256 1.092292 3.103340 4.355435 3.567611 4.926033 4.596278 6.131737 7.193829 7.818148 8.129545 7.741880 10.316067 3.818952 2.721174 4.267340 3.756896 4.334676 3.775572 0.000000 2.793409 8.782151 7.829673 7.145783 6.173588 10.346778 10.207400 2.184846 3.520169 4.263793 2.788574 3.909685 2.774208 1.093651 4.644288 4.959803 3.089727 5.131815 4.333045 7.097409 8.327422 9.012493 9.324941 8.865911 11.649751 4.282678 3.694013 5.284480 2.539977 3.761055 3.176713 1.771079 0.000000 4.260379 8.800520 7.521595 7.863961 6.550198 10.496163 10.201648 2.174230 2.849288 3.972134 3.459637 4.263745 2.737256 1.094267 4.240575 5.559669 4.301644 6.117031 5.585148 7.572387 8.597111 9.051572 9.639916 8.732135 11.787248 3.573244 2.535021 4.901562 3.025886 3.764270 2.558748 1.771625 1.772663 0.000000 6.541119 5.777070 3.842081 5.733835 4.212747 6.743888 6.302182 4.026840 2.863075 2.172039 4.288038 3.476302 5.344933 4.244084 1.093626 4.296171 5.556215 5.591103 6.125167 4.971780 5.322207 5.392020 6.258969 5.134041 7.929101 3.559672 2.569638 2.472956 6.190218 5.647527 5.485005 3.642000 5.243016 4.478749 0.000000 5.306960 6.361713 4.800890 5.025058 3.929233 7.033352 6.872787 3.297443 2.836526 2.183391 3.329315 2.789477 4.810327 3.139415 1.092859 3.595026 4.394607 4.631695 4.966206 4.609446 5.366980 5.876066 6.239029 5.910014 8.238454 3.854136 2.767887 3.063704 5.409828 5.311797 5.150447 2.279357 3.953338 3.664166 1.771452 0.000000 6.146168 4.869365 3.254799 3.993100 2.761867 5.343860 5.109560 4.331045 3.538378 2.187749 3.952028 2.816897 5.773981 4.649720 1.093312 3.088773 4.962192 4.351045 5.150320 3.289246 3.748672 4.136280 4.661802 4.254556 6.587333 4.274741 3.724796 2.495587 6.474176 5.978305 6.222083 3.927537 5.437953 5.243569 1.769611 1.769568 0.000000 4.507074 5.108192 5.643701 2.527859 2.706835 6.321827 6.437556 5.392771 5.768750 4.765250 3.882806 3.397933 6.238701 6.121491 5.325153 2.155090 3.375826 1.080403 2.145080 2.892110 4.271502 5.308667 5.143465 5.658893 7.609260 6.155282 6.688227 5.013773 6.351486 6.056750 7.262542 5.917731 6.144188 7.176021 6.367088 5.457870 4.952881 0.000000 2.587213 7.120556 7.424438 4.744959 4.621258 8.712900 8.787924 4.765714 5.765231 5.371866 3.398442 3.868733 5.221303 5.299901 6.134427 3.408638 2.142109 2.160991 1.083074 5.150489 6.603322 7.589005 7.505262 7.733863 10.007581 6.162598 6.678256 5.925863 4.918851 5.189079 6.300679 5.415198 4.918308 6.347370 7.184073 5.952046 6.165844 2.487081 0.000000 6.038987 2.616331 2.062752 3.154009 1.010414 4.562035 4.063321 4.832256 4.134917 2.663770 3.955285 2.577759 5.935620 5.769098 3.049587 2.061706 4.688179 3.299373 4.455229 2.032102 2.539043 2.754424 3.897707 2.570614 6.011008 4.387516 4.832928 2.249485 6.625821 5.698793 6.610668 5.404877 6.410027 6.519600 3.713611 3.861043 2.506864 3.642374 5.410094 0.000000 9.065867 5.264621 5.284674 2.765795 4.222355 2.122371 3.247332 8.670562 8.259043 6.730963 7.565913 6.381285 9.990891 9.069065 6.191731 5.312962 7.788719 5.688947 6.976296 2.900131 2.243367 3.273805 1.077572 4.728553 2.815509 8.799379 8.734960 6.646872 10.445883 9.951170 10.743441 8.323143 9.478311 9.929660 6.798137 6.538704 5.125546 5.209925 7.499350 4.612252 0.000000 9.526917 2.014794 2.016416 5.668913 4.376220 3.834713 2.520932 7.985189 6.860727 5.599758 7.392412 6.055130 8.899990 8.993883 5.715935 5.628922 8.205029 6.693905 7.924973 4.492210 3.525624 2.157552 4.317621 1.087914 4.909573 6.762256 7.309910 4.690969 9.759304 8.471000 9.361594 8.623755 9.789593 9.531440 5.756188 6.738384 5.083113 6.723148 8.794352 3.615786 5.394476 0.000000 11.905322 6.105189 5.779086 6.016082 6.530616 2.093188 2.729788 10.787650 9.922369 8.422074 9.992402 8.642671 12.107913 11.242056 7.694149 7.874694 10.565750 8.644517 9.983931 5.568662 4.197456 3.901819 3.209905 5.061806 1.089858 10.314675 10.172562 8.024405 12.789566 12.010071 12.657318 10.459136 11.897947 11.890572 7.823994 8.288804 6.651399 8.333837 10.674759 6.372598 3.561291 5.016139 0.000000 12.033817 5.783924 6.117888 5.940226 6.600046 2.093847 2.743196 11.232918 10.463297 8.931276 10.268718 8.928932 12.454562 11.846628 8.464813 7.963619 10.684883 8.545456 9.927808 5.563878 4.195453 3.911302 3.198910 5.069004 1.090031 10.761185 10.878995 8.462193 13.088146 12.233011 13.103997 11.154770 12.429867 12.586917 8.740953 9.106043 7.413623 8.054380 10.510337 6.542770 3.543284 5.025632 1.783421 0.000000 11.464537 6.388078 6.390770 5.211429 6.312730 2.076059 3.312237 10.791223 10.157718 8.615367 9.807227 8.532968 12.123338 11.199113 7.945384 7.562899 10.159161 8.071537 9.395437 5.109992 3.951421 4.199123 2.621148 5.603739 1.087896 10.626591 10.519786 8.356010 12.678051 12.045320 12.791664 10.407054 11.712494 11.967200 8.300680 8.402210 6.854371 7.589610 9.942902 6.431523 2.474907 5.831801 1.781293 1.781622 0.000000 C18H20F3N3O 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 0 331.20730959999975 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;5;6;7;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nF0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.8088,1.894,-.4178;2.3793,-1.0969,-2.4382;1.8138,-2.2455,-.648;1.4679,2.3991,.5349;.571,.4944,-.3529;5.0682,.3477,.6732;4.7747,-.7239,-.088;-4.0013,-.9222,.3462;-2.9802,-2.1019,.3325;-1.5523,-1.502,.4185;-3.1243,.2482,-.0716;-1.765,-.073,-.0417;-5.1556,-1.181,-.635;-4.5705,-.6763,1.7586;-.9279,-1.5706,1.8231;-.7944,.8811,-.3673;-3.4851,1.5414,-.4113;-1.1958,2.1694,-.7384;-2.5483,2.5045,-.7513;1.6071,1.2381,.1245;2.9395,.5985,.1492;3.4897,-.5886,-.4104;4.0091,1.1606,.8349;2.8999,-1.6402,-1.278;6.4127,.5203,1.2128;-3.0826,-2.6458,-.6099;-3.1758,-2.8089,1.1418;-.8869,-2.0318,-.2705;-5.8853,-.3684,-.6154;-4.7834,-1.2852,-1.6581;-5.6707,-2.1077,-.3639;-3.7715,-.5196,2.4867;-5.2195,.2038,1.768;-5.1607,-1.5404,2.0785;-.8127,-2.6133,2.1319;-1.5593,-1.0643,2.5576;.0591,-1.1007,1.8428;-.4587,2.907,-1.0209;-2.8743,3.4989,-1.0306;.7382,-.4923,-.4923;4.0676,2.065,1.4177;3.6106,-2.4189,-1.5464;6.6661,-.3333,1.8413;7.1278,.6012,.3941;6.4284,1.4318,1.8067; 0.4648373 0.1148399 0.1048854 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= 670 RedAO= T EigKep= 1.36D-06 NBF= 670 NBsUse= 666 1.00D-06 EigRej= 6.06D-07 NBFU= 666 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= 688 688 688 688 688 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1237.39334292129 -1237.39334292 1 1.232493447037e+03 -7.454387885497e+03 2.705348820893e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245742404 LenY= 4245258684 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= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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. 13999 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 5.28D-14 1.00D-09 XBig12= 3.13D+02 9.31D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 5.28D-14 1.00D-09 XBig12= 5.75D+01 1.51D+00. 135 vectors produced by pass 2 Test12= 5.28D-14 1.00D-09 XBig12= 5.50D-01 1.14D-01. 135 vectors produced by pass 3 Test12= 5.28D-14 1.00D-09 XBig12= 1.89D-03 5.72D-03. 135 vectors produced by pass 4 Test12= 5.28D-14 1.00D-09 XBig12= 5.22D-06 1.31D-04. 116 vectors produced by pass 5 Test12= 5.28D-14 1.00D-09 XBig12= 9.71D-09 5.12D-06. 47 vectors produced by pass 6 Test12= 5.28D-14 1.00D-09 XBig12= 1.28D-11 2.69D-07. 3 vectors produced by pass 7 Test12= 5.28D-14 1.00D-09 XBig12= 1.65D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 841 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 345.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 427.229 -1.173 349.011 20.026 -0.401 259.504 424.281 -6.720 366.530 18.039 3.465 268.700 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT135063.500S 2021-12-24T18:54:35.000 -24.70494 -24.70213 -24.69175 -19.10695 -14.41585 -14.35873 -14.35834 -10.35167 -10.30054 -10.25765 -10.22903 -10.22678 -10.22410 -10.20877 -10.20008 -10.18768 -10.18542 -10.18277 -10.18266 -10.18180 -10.17786 -10.15838 -10.15327 -10.15156 -10.15071 -1.26782 -1.22660 -1.21066 -1.08106 -1.05659 -0.95288 -0.88273 -0.87436 -0.83068 -0.81792 -0.78438 -0.75923 -0.74817 -0.73890 -0.70332 -0.68457 -0.67996 -0.65923 -0.64016 -0.62472 -0.60485 -0.59700 -0.58269 -0.57447 -0.56576 -0.56207 -0.54976 -0.53489 -0.51469 -0.50102 -0.49940 -0.49390 -0.48445 -0.47427 -0.46014 -0.45439 -0.45181 -0.44644 -0.44338 -0.43864 -0.43461 -0.43018 -0.42353 -0.42000 -0.41753 -0.40921 -0.40722 -0.40313 -0.39963 -0.39167 -0.38617 -0.37991 -0.36991 -0.36725 -0.35486 -0.34392 -0.33562 -0.33474 -0.32927 -0.32456 -0.30946 -0.30424 -0.28644 -0.28417 -0.27350 -0.25047 -0.23254 -0.04915 -0.02119 -0.01829 -0.00400 0.00392 0.01179 0.01706 0.02288 0.02558 0.03035 0.03476 0.03691 0.04077 0.04661 0.04872 0.05004 0.05466 0.05815 0.06111 0.06314 0.06946 0.07132 0.07450 0.07673 0.07939 0.08277 0.08662 0.08741 0.08992 0.09613 0.09950 0.10225 0.10885 0.11071 0.11572 0.12000 0.12011 0.12411 0.12768 0.13173 0.13550 0.13747 0.13896 0.14524 0.14794 0.15081 0.15154 0.15741 0.16045 0.16261 0.16394 0.16462 0.16940 0.17040 0.17157 0.17700 0.17874 0.18081 0.18424 0.18778 0.18994 0.19325 0.19631 0.19792 0.20012 0.20068 0.20326 0.20507 0.20914 0.21231 0.21355 0.21519 0.21756 0.22149 0.22477 0.22774 0.22899 0.23101 0.23606 0.23956 0.24187 0.24485 0.24619 0.24920 0.25083 0.25282 0.25603 0.25960 0.26134 0.26228 0.26588 0.26927 0.26940 0.27246 0.27609 0.27760 0.28064 0.28569 0.28860 0.29399 0.29782 0.29813 0.30178 0.30872 0.31078 0.31206 0.31639 0.31708 0.32203 0.32768 0.33149 0.33253 0.33536 0.34444 0.34493 0.34747 0.34906 0.35632 0.36121 0.36546 0.36827 0.37129 0.37593 0.38035 0.38288 0.38503 0.39173 0.39365 0.39698 0.40189 0.40605 0.41633 0.42182 0.42494 0.42829 0.43274 0.44275 0.44901 0.45196 0.46314 0.46732 0.46931 0.47605 0.48483 0.48895 0.48949 0.49659 0.49728 0.51156 0.51597 0.52058 0.52348 0.53069 0.53535 0.53921 0.54123 0.54828 0.55634 0.56219 0.56704 0.57618 0.58331 0.58862 0.59208 0.60126 0.60445 0.61283 0.61299 0.61372 0.61993 0.62710 0.63256 0.63505 0.63753 0.64688 0.65280 0.66332 0.66765 0.67129 0.67623 0.68319 0.68982 0.69343 0.69613 0.69909 0.70509 0.70830 0.70886 0.71490 0.71860 0.72170 0.72794 0.73228 0.73777 0.74005 0.74382 0.74874 0.75243 0.76068 0.76213 0.77725 0.77877 0.78151 0.78696 0.79247 0.80138 0.80499 0.81156 0.81517 0.81771 0.82309 0.83247 0.84730 0.85397 0.85799 0.86382 0.87958 0.88030 0.88486 0.89578 0.89826 0.90310 0.92383 0.92541 0.93598 0.93927 0.94907 0.95535 0.96195 0.97413 0.98018 0.98681 0.99944 1.00386 1.01603 1.02057 1.03118 1.03708 1.04568 1.05479 1.06535 1.07119 1.07389 1.08380 1.08707 1.09728 1.10151 1.11763 1.12560 1.14096 1.16314 1.17135 1.17470 1.18067 1.19271 1.20157 1.20329 1.21307 1.23160 1.25365 1.26590 1.27660 1.29343 1.29823 1.30227 1.31629 1.32841 1.33702 1.34343 1.36408 1.38645 1.39926 1.40698 1.42289 1.42627 1.43537 1.44198 1.44461 1.45055 1.45714 1.46388 1.47188 1.47992 1.48296 1.49182 1.49979 1.50255 1.50795 1.51114 1.51666 1.51865 1.52685 1.53225 1.53955 1.54187 1.54403 1.55068 1.55492 1.56185 1.56800 1.57018 1.57705 1.58367 1.59393 1.59814 1.60574 1.61509 1.62019 1.62324 1.63500 1.64276 1.64799 1.65486 1.66000 1.66228 1.66650 1.67319 1.68168 1.68973 1.70285 1.70411 1.71330 1.71994 1.72979 1.73738 1.74216 1.74894 1.75465 1.76463 1.77163 1.78033 1.78400 1.79169 1.80184 1.80774 1.81652 1.83286 1.84224 1.84833 1.85901 1.86307 1.87320 1.88046 1.88332 1.89527 1.90039 1.91684 1.92161 1.93270 1.93914 1.94376 1.95170 1.96061 1.98202 1.98455 2.00227 2.00720 2.00935 2.01674 2.03011 2.03618 2.04516 2.05880 2.06213 2.07059 2.07719 2.08336 2.09247 2.10952 2.12083 2.12662 2.14435 2.14826 2.16585 2.17012 2.18030 2.18877 2.19780 2.20723 2.21168 2.23224 2.23502 2.25253 2.27205 2.27695 2.31146 2.32264 2.33348 2.34092 2.37205 2.38905 2.39372 2.39988 2.40852 2.43481 2.45851 2.46167 2.46623 2.47578 2.48179 2.49402 2.50102 2.51483 2.52376 2.52641 2.53223 2.53791 2.54004 2.55568 2.56348 2.57745 2.58292 2.58555 2.59046 2.60027 2.62224 2.63021 2.63829 2.65365 2.66281 2.67464 2.67815 2.68329 2.69509 2.70827 2.71743 2.72387 2.72653 2.72959 2.73218 2.74098 2.75500 2.76378 2.77647 2.78730 2.79277 2.79970 2.80846 2.81425 2.81792 2.83551 2.84833 2.85741 2.86746 2.88524 2.89237 2.90698 2.91453 2.92467 2.93164 2.95456 2.95835 2.96354 2.97724 2.98679 2.99715 3.01242 3.02240 3.03177 3.04059 3.05239 3.06197 3.07133 3.09159 3.13288 3.14700 3.17634 3.18719 3.21383 3.22505 3.23896 3.24676 3.26372 3.26927 3.29652 3.34026 3.35941 3.37968 3.41339 3.43013 3.43989 3.45095 3.49511 3.53298 3.57460 3.61872 3.67124 3.68260 3.68704 3.72951 3.73761 3.75083 3.75586 3.77075 3.77824 3.79183 3.79968 3.80816 3.82370 3.82749 3.83010 3.83590 3.84626 3.84963 3.85401 3.85596 3.87166 3.89604 3.91614 3.93119 3.96884 3.98196 4.00169 4.00623 4.03000 4.07078 4.09873 4.10300 4.13422 4.13805 4.21716 4.25701 4.29242 4.29969 4.33253 4.37885 4.43116 4.47840 4.59892 4.77058 4.86227 4.87141 4.88355 4.91945 4.98732 5.09749 5.12630 5.27532 5.43652 5.78685 6.35392 6.36071 6.39145 6.41622 6.47796 6.49716 6.58164 6.67830 6.75616 23.54351 23.66939 23.76523 23.84066 23.87667 23.88903 23.93179 23.93450 23.94801 23.95313 23.97402 23.99025 23.99915 24.01253 24.06699 24.10274 24.10551 24.18309 35.50320 35.57110 35.66104 50.03392 66.76486 66.82042 66.83316 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 F F F O N N N 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 -0.201885 -0.122873 -0.105149 -0.483242 0.030023 0.082265 -0.170716 1.070927 -1.104329 0.338308 0.543990 -0.131836 -0.635803 -0.599837 -0.631680 -0.189648 -0.816196 0.102105 0.073142 -0.409283 0.925801 -0.842639 0.091476 -0.142857 -0.298773 0.171901 0.172552 0.179454 0.155977 0.153804 0.157459 0.151966 0.158079 0.155328 0.160301 0.162866 0.161856 0.172881 0.171467 0.303054 0.189958 0.255582 0.202627 0.203358 0.188238 -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 F F F O N N N C C C C C C C C C C C C C C C C C C -0.201885 -0.122873 -0.105149 -0.483242 0.333077 0.082265 -0.170716 1.070927 -0.759877 0.517762 0.543990 -0.131836 -0.168563 -0.134463 -0.146656 -0.189648 -0.816196 0.274986 0.244609 -0.409283 0.925801 -0.842639 0.281434 0.112725 0.295450 -0.00000 2.50470079e+00 -1.51059833e+00 9.17261372e-01 4.27228617e+02 -1.17315780e+00 3.49010713e+02 2.00259270e+01 -4.01030678e-01 2.59504206e+02 -8.6258 0.0006 0.0009 0.0011 3.8442 8.0608 18.4386 32.8041 40.4571 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.4583 32.6376 39.9273 58.1618 65.0794 80.2296 88.6377 115.6009 117.7927 129.2102 143.3372 171.7938 180.1614 188.4440 211.3214 218.3522 231.8264 243.6560 254.3567 261.9152 284.7971 290.2376 332.4248 338.5763 357.0366 378.2685 397.4092 409.5055 421.0590 440.0373 446.2169 480.9631 524.3375 541.7311 572.8201 576.3763 599.0844 618.1127 626.3728 633.5552 648.8802 656.0159 714.1754 725.4793 755.2523 769.3586 789.2877 805.0863 823.9977 838.2387 859.2185 878.1926 903.0245 912.7388 928.2835 939.1308 954.2883 955.4788 963.1072 994.9338 1021.0111 1028.7740 1046.6753 1059.6716 1071.3142 1096.1477 1112.5685 1141.1831 1147.3339 1154.9181 1175.2238 1188.6117 1191.0529 1214.3847 1218.1073 1248.4861 1259.6635 1282.0545 1304.7327 1315.5559 1324.1072 1339.8145 1348.3356 1351.4038 1362.0193 1370.2907 1394.1698 1403.4365 1410.7570 1423.6959 1435.9074 1452.7553 1465.4755 1473.6787 1475.6441 1477.6284 1479.3850 1480.6083 1485.3547 1487.3321 1494.1352 1500.5064 1506.8611 1520.3955 1558.4044 1572.3659 1620.5198 1635.7830 1661.9159 3020.1867 3023.6270 3026.0505 3030.0573 3047.0398 3067.3485 3084.1089 3084.7714 3087.9106 3090.8405 3095.0363 3101.7331 3104.3441 3143.0833 3154.5133 3169.8645 3196.7390 3224.5426 3275.6530 3601.2671 5.2875 6.0241 6.1298 6.2056 4.8625 7.7350 1.1360 3.0951 4.2305 5.2012 3.8341 5.1845 7.3188 6.1234 2.4288 1.6388 2.9782 2.3189 2.5158 1.3924 1.4873 2.4008 2.9320 3.3903 7.6743 3.1572 3.6140 4.2419 5.6035 2.5507 6.5449 6.2025 4.5111 5.0698 6.3823 4.1378 4.1692 3.5708 4.0558 3.5638 1.5038 3.3977 5.9297 8.2959 5.9350 5.1161 5.9403 4.5833 1.5580 2.4671 2.8867 1.5633 5.5777 2.2257 2.4957 8.7780 1.6034 1.4432 1.9068 2.2133 6.5728 1.3867 1.9074 6.4889 1.6326 1.5454 1.9793 1.8165 2.2156 1.3209 1.9576 1.9192 2.2088 2.6202 2.8776 2.0885 3.1613 1.9971 1.9773 3.5090 2.9090 1.8834 1.5523 1.1739 1.8590 2.2200 1.2257 1.2290 1.2390 3.3373 4.0009 1.6955 1.0367 1.0461 1.4479 1.0602 1.0676 1.0995 1.0682 1.0904 1.1549 2.3184 3.8180 1.9894 3.6752 3.9120 5.8106 5.6290 3.5769 1.0350 1.0362 1.0355 1.0794 1.0649 1.0323 1.1032 1.1043 1.1026 1.1026 1.1031 1.1016 1.1009 1.1074 1.0907 1.1058 1.0914 1.0936 1.1005 1.0774 0.0009 0.0038 0.0058 0.0124 0.0121 0.0293 0.0053 0.0244 0.0346 0.0512 0.0464 0.0902 0.1400 0.1281 0.0639 0.0460 0.0943 0.0811 0.0959 0.0563 0.0711 0.1192 0.1909 0.2290 0.5764 0.2662 0.3363 0.4191 0.5853 0.2910 0.7678 0.8454 0.7307 0.8766 1.2338 0.8099 0.8816 0.8038 0.9375 0.8428 0.3731 0.8615 1.7819 2.5726 1.9946 1.7842 2.1803 1.7503 0.6232 1.0214 1.2556 0.7103 2.6798 1.0925 1.2671 4.5614 0.8603 0.7763 1.0421 1.2909 4.0370 0.8647 1.2312 4.2930 1.1040 1.0940 1.4435 1.3938 1.7184 1.0380 1.5930 1.5975 1.8462 2.2766 2.5157 1.9180 2.9554 1.9341 1.9832 3.5781 3.0049 1.9920 1.6627 1.2631 2.0319 2.4560 1.4037 1.4262 1.4528 3.9855 4.8602 2.1083 1.3118 1.3385 1.8576 1.3639 1.3767 1.4201 1.3886 1.4212 1.5190 3.0755 5.1078 2.7095 5.2589 5.6984 8.9904 8.8743 5.8207 5.5622 5.5814 5.5869 5.8391 5.8251 5.7225 6.1823 6.1914 6.1946 6.2059 6.2257 6.2442 6.2510 6.4456 6.3948 6.5468 6.5715 6.6998 6.9573 8.2324 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/fluindapyr/water/CO #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 fluindapyr CONF6 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 19 19 19 16 14 14 14 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 18.9984033 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 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 1 0 2 2 2 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 6.7500000 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 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 695 A 670 A 670 1060 695 92 92 2279.1890270229 45 45 45 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 -0.0507025610 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.043385 0.000000 7.813265 2.200917 0.000000 6.368693 4.678874 4.805379 0.000000 5.559276 3.185993 3.023043 2.284854 0.000000 10.056621 4.358616 4.365929 4.145975 4.615040 0.000000 9.940150 3.376500 3.375839 4.590898 4.384720 1.346784 0.000000 3.027706 6.963841 6.046004 6.401483 4.837494 9.163714 8.788970 0.000000 4.458022 6.116434 4.895284 6.331306 4.452118 8.419712 7.887586 1.560260 0.000000 4.778865 4.876705 3.608391 4.935031 3.014859 6.878703 6.394786 2.517716 1.551121 0.000000 2.380381 6.139982 5.561939 5.107158 3.714176 8.226833 7.958640 1.521004 2.388883 2.403059 0.000000 3.643565 4.895553 4.230215 4.110462 2.423998 6.883302 6.572197 2.423326 2.394331 1.516280 1.397065 0.000000 3.102064 7.748084 7.050194 7.619492 5.973306 10.419828 9.955871 1.536980 2.552791 3.767858 2.546752 3.616021 0.000000 3.376398 8.129508 7.000884 6.886085 5.680124 9.753437 9.526014 1.542434 2.568029 3.403970 2.509112 3.387577 2.515213 0.000000 5.664467 5.414883 3.752184 4.812316 3.353521 6.399620 6.073691 3.470844 2.591449 1.538639 3.423705 2.533931 4.905828 3.751246 0.000000 4.140526 4.274744 4.081289 2.869954 1.419190 5.978016 5.802532 3.747626 3.763642 2.621257 2.432344 1.399391 4.831495 4.604687 3.290295 0.000000 1.369849 6.742421 6.517282 5.115070 4.189502 8.704006 8.570974 2.628588 3.752525 3.699580 1.384905 2.387853 3.201792 3.287004 4.606085 2.770911 0.000000 3.637593 5.132239 5.343954 2.961359 2.464974 6.674500 6.666511 4.313355 4.751280 3.865909 2.802636 2.416192 5.187997 5.071600 4.540999 1.399574 2.396311 0.000000 2.365113 6.332219 6.449901 4.218470 3.732210 8.043099 8.030548 3.880473 4.751830 4.291040 2.425863 2.785836 4.515979 4.528374 5.085215 2.420585 1.385962 1.393411 0.000000 6.472065 3.551873 3.574219 1.239273 1.361738 3.615666 3.732131 6.014090 5.678125 4.192406 4.837779 3.621792 7.222320 6.670608 4.147305 2.477168 5.129280 3.077047 4.431464 0.000000 7.876289 3.143650 3.160854 2.357255 2.423334 2.206510 2.274440 7.108107 6.509034 4.965953 6.077901 4.755987 8.325345 7.785537 4.739593 3.780024 6.517592 4.511840 5.878754 1.478208 0.000000 8.661955 2.367148 2.368677 3.729350 3.113723 2.131257 1.331713 7.536502 6.685912 5.190709 6.675367 5.292820 8.668500 8.347400 5.046652 4.529445 7.292867 5.446955 6.792780 2.677227 1.423067 0.000000 8.936637 4.297149 4.315081 2.842864 3.698010 1.344754 2.233608 8.291147 7.729548 6.179987 7.248455 5.969148 9.572637 8.822524 5.728033 4.959581 7.606726 5.530368 6.879126 2.506133 1.389352 2.209106 0.000000 8.523790 1.382839 1.393949 4.653328 3.291846 3.529905 2.402235 7.126012 6.114116 4.766494 6.427485 5.074034 8.094161 8.121373 4.926911 4.564466 7.186278 5.619600 6.865809 3.452987 2.655205 1.485417 3.679535 0.000000 11.422242 5.675706 5.680019 5.332916 6.047905 1.459028 2.433748 10.549019 9.791629 8.255999 9.626922 8.294582 11.837796 11.061605 7.656951 7.387079 10.082014 8.025981 9.385837 4.979319 3.633250 3.522533 2.515883 4.817861 0.000000 4.860696 5.964406 4.912859 6.889799 4.824520 8.777371 8.105802 2.174604 1.092986 2.169727 2.943894 2.945850 2.538417 3.420858 3.423207 4.211102 4.211149 5.173280 5.179875 6.133263 6.882374 6.889670 8.177325 6.103137 10.173850 0.000000 5.216966 6.826937 5.330758 7.004082 5.213953 8.840098 8.310926 2.207709 1.092306 2.206142 3.289523 3.297935 3.118782 2.621734 2.655337 4.643766 4.629579 5.678006 5.675421 6.347406 7.070569 7.195075 8.214318 6.643524 10.150306 1.761768 0.000000 5.551140 4.029959 2.735239 5.082005 2.917854 6.481869 5.813565 3.363190 2.179569 1.094617 3.200604 2.158733 4.367922 4.418541 2.144234 2.915909 4.420212 4.238468 4.854845 4.131311 4.662107 4.610517 5.948421 3.938030 7.873805 2.305110 2.799661 0.000000 2.513273 8.494497 7.924647 7.940573 6.519006 11.052211 10.678993 2.186575 3.513299 4.596639 2.880813 4.170536 1.092267 2.731206 5.653937 5.247848 3.074052 5.333561 4.405430 7.698299 8.910460 9.379865 10.116381 8.901483 12.464852 3.611284 4.047849 5.279208 0.000000 3.412680 7.207517 6.742783 7.580425 5.791415 10.254483 9.702495 2.181950 2.807358 3.846998 2.760589 3.632204 1.093637 3.477016 5.202380 4.719222 3.351060 5.064697 4.492225 7.098079 8.152149 8.395651 9.460741 7.700906 11.698479 2.417123 3.570060 4.203063 1.772501 0.000000 4.093806 8.374227 7.491172 8.489984 6.762441 11.064727 10.540355 2.167206 2.779266 4.235636 3.481351 4.415706 1.094405 2.786417 5.250291 5.719363 4.253776 6.201504 5.583185 8.024902 9.040048 9.285699 10.286812 8.631949 12.466010 2.654911 2.997226 4.785401 1.770377 1.771663 0.000000 3.916328 7.900634 6.633272 6.307145 5.286670 9.065327 8.927980 2.190072 2.787502 3.188657 2.748312 3.258574 3.478256 1.092292 3.103340 4.355435 3.567611 4.926033 4.596278 6.131737 7.193829 7.818148 8.129545 7.741880 10.316067 3.818952 2.721174 4.267340 3.756896 4.334676 3.775572 0.000000 2.793409 8.782151 7.829673 7.145783 6.173588 10.346778 10.207400 2.184846 3.520169 4.263793 2.788574 3.909685 2.774208 1.093651 4.644288 4.959803 3.089727 5.131815 4.333045 7.097409 8.327422 9.012493 9.324941 8.865911 11.649751 4.282678 3.694013 5.284480 2.539977 3.761055 3.176713 1.771079 0.000000 4.260379 8.800520 7.521595 7.863961 6.550198 10.496163 10.201648 2.174230 2.849288 3.972134 3.459637 4.263745 2.737256 1.094267 4.240575 5.559669 4.301644 6.117031 5.585148 7.572387 8.597111 9.051572 9.639916 8.732135 11.787248 3.573244 2.535021 4.901562 3.025886 3.764270 2.558748 1.771625 1.772663 0.000000 6.541119 5.777070 3.842081 5.733835 4.212747 6.743888 6.302182 4.026840 2.863075 2.172039 4.288038 3.476302 5.344933 4.244084 1.093626 4.296171 5.556215 5.591103 6.125167 4.971780 5.322207 5.392020 6.258969 5.134041 7.929101 3.559672 2.569638 2.472956 6.190218 5.647527 5.485005 3.642000 5.243016 4.478749 0.000000 5.306960 6.361713 4.800890 5.025058 3.929233 7.033352 6.872787 3.297443 2.836526 2.183391 3.329315 2.789477 4.810327 3.139415 1.092859 3.595026 4.394607 4.631695 4.966206 4.609446 5.366980 5.876066 6.239029 5.910014 8.238454 3.854136 2.767887 3.063704 5.409828 5.311797 5.150447 2.279357 3.953338 3.664166 1.771452 0.000000 6.146168 4.869365 3.254799 3.993100 2.761867 5.343860 5.109560 4.331045 3.538378 2.187749 3.952028 2.816897 5.773981 4.649720 1.093312 3.088773 4.962192 4.351045 5.150320 3.289246 3.748672 4.136280 4.661802 4.254556 6.587333 4.274741 3.724796 2.495587 6.474176 5.978305 6.222083 3.927537 5.437953 5.243569 1.769611 1.769568 0.000000 4.507074 5.108192 5.643701 2.527859 2.706835 6.321827 6.437556 5.392771 5.768750 4.765250 3.882806 3.397933 6.238701 6.121491 5.325153 2.155090 3.375826 1.080403 2.145080 2.892110 4.271502 5.308667 5.143465 5.658893 7.609260 6.155282 6.688227 5.013773 6.351486 6.056750 7.262542 5.917731 6.144188 7.176021 6.367088 5.457870 4.952881 0.000000 2.587213 7.120556 7.424438 4.744959 4.621258 8.712900 8.787924 4.765714 5.765231 5.371866 3.398442 3.868733 5.221303 5.299901 6.134427 3.408638 2.142109 2.160991 1.083074 5.150489 6.603322 7.589005 7.505262 7.733863 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8.054380 10.510337 6.542770 3.543284 5.025632 1.783421 0.000000 11.464537 6.388078 6.390770 5.211429 6.312730 2.076059 3.312237 10.791223 10.157718 8.615367 9.807227 8.532968 12.123338 11.199113 7.945384 7.562899 10.159161 8.071537 9.395437 5.109992 3.951421 4.199123 2.621148 5.603739 1.087896 10.626591 10.519786 8.356010 12.678051 12.045320 12.791664 10.407054 11.712494 11.967200 8.300680 8.402210 6.854371 7.589610 9.942902 6.431523 2.474907 5.831801 1.781293 1.781622 0.000000 C18H20F3N3O 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 0 331.20730959999975 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;5;6;7;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nF0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.8088,1.894,-.4178;2.3793,-1.0969,-2.4382;1.8138,-2.2455,-.648;1.4679,2.3991,.5349;.571,.4944,-.3529;5.0682,.3477,.6732;4.7747,-.7239,-.088;-4.0013,-.9222,.3462;-2.9802,-2.1019,.3325;-1.5523,-1.502,.4185;-3.1243,.2482,-.0716;-1.765,-.073,-.0417;-5.1556,-1.181,-.635;-4.5705,-.6763,1.7586;-.9279,-1.5706,1.8231;-.7944,.8811,-.3673;-3.4851,1.5414,-.4113;-1.1958,2.1694,-.7384;-2.5483,2.5045,-.7513;1.6071,1.2381,.1245;2.9395,.5985,.1492;3.4897,-.5886,-.4104;4.0091,1.1606,.8349;2.8999,-1.6402,-1.278;6.4127,.5203,1.2128;-3.0826,-2.6458,-.6099;-3.1758,-2.8089,1.1418;-.8869,-2.0318,-.2705;-5.8853,-.3684,-.6154;-4.7834,-1.2852,-1.6581;-5.6707,-2.1077,-.3639;-3.7715,-.5196,2.4867;-5.2195,.2038,1.768;-5.1607,-1.5404,2.0785;-.8127,-2.6133,2.1319;-1.5593,-1.0643,2.5576;.0591,-1.1007,1.8428;-.4587,2.907,-1.0209;-2.8743,3.4989,-1.0306;.7382,-.4923,-.4923;4.0676,2.065,1.4177;3.6106,-2.4189,-1.5464;6.6661,-.3333,1.8413;7.1278,.6012,.3941;6.4284,1.4318,1.8067; 0.4648373 0.1148399 0.1048854 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= 670 RedAO= T EigKep= 1.36D-06 NBF= 670 NBsUse= 666 1.00D-06 EigRej= 6.06D-07 NBFU= 666 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= 688 688 688 688 688 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1237.39334292122 -1237.39334292 1 1.232493453440e+03 -7.454387890049e+03 2.705348819043e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245742404 LenY= 4245258684 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. PT1127.500S 2021-12-24T18:55:26.000 -24.70494 -24.70213 -24.69175 -19.10695 -14.41586 -14.35873 -14.35834 -10.35167 -10.30054 -10.25765 -10.22903 -10.22678 -10.22410 -10.20877 -10.20008 -10.18768 -10.18542 -10.18277 -10.18266 -10.18180 -10.17786 -10.15838 -10.15327 -10.15156 -10.15071 -1.26782 -1.22660 -1.21066 -1.08106 -1.05659 -0.95288 -0.88273 -0.87436 -0.83068 -0.81792 -0.78438 -0.75923 -0.74817 -0.73890 -0.70332 -0.68457 -0.67996 -0.65923 -0.64016 -0.62472 -0.60485 -0.59700 -0.58269 -0.57447 -0.56576 -0.56207 -0.54976 -0.53489 -0.51469 -0.50102 -0.49940 -0.49390 -0.48445 -0.47427 -0.46014 -0.45439 -0.45181 -0.44644 -0.44338 -0.43864 -0.43461 -0.43018 -0.42353 -0.42000 -0.41753 -0.40921 -0.40722 -0.40313 -0.39963 -0.39167 -0.38617 -0.37991 -0.36991 -0.36725 -0.35486 -0.34392 -0.33562 -0.33474 -0.32927 -0.32456 -0.30946 -0.30424 -0.28644 -0.28417 -0.27350 -0.25047 -0.23254 -0.04915 -0.02119 -0.01829 -0.00400 0.00392 0.01179 0.01706 0.02288 0.02558 0.03035 0.03476 0.03691 0.04077 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0.45196 0.46314 0.46732 0.46931 0.47605 0.48483 0.48895 0.48949 0.49659 0.49728 0.51156 0.51597 0.52058 0.52348 0.53069 0.53535 0.53921 0.54123 0.54828 0.55634 0.56219 0.56704 0.57618 0.58331 0.58862 0.59208 0.60126 0.60445 0.61283 0.61299 0.61372 0.61993 0.62710 0.63256 0.63505 0.63753 0.64688 0.65280 0.66332 0.66765 0.67129 0.67623 0.68319 0.68982 0.69343 0.69613 0.69909 0.70509 0.70830 0.70886 0.71490 0.71860 0.72170 0.72794 0.73228 0.73777 0.74005 0.74382 0.74874 0.75243 0.76068 0.76213 0.77725 0.77877 0.78151 0.78696 0.79247 0.80138 0.80499 0.81156 0.81517 0.81771 0.82309 0.83247 0.84730 0.85397 0.85799 0.86382 0.87958 0.88030 0.88486 0.89578 0.89826 0.90310 0.92383 0.92541 0.93598 0.93927 0.94907 0.95535 0.96195 0.97413 0.98018 0.98681 0.99944 1.00386 1.01603 1.02057 1.03118 1.03708 1.04568 1.05479 1.06535 1.07119 1.07389 1.08380 1.08707 1.09728 1.10151 1.11763 1.12560 1.14096 1.16314 1.17135 1.17470 1.18067 1.19271 1.20157 1.20329 1.21307 1.23160 1.25365 1.26590 1.27660 1.29343 1.29823 1.30227 1.31629 1.32841 1.33702 1.34343 1.36408 1.38645 1.39926 1.40698 1.42289 1.42627 1.43537 1.44198 1.44461 1.45055 1.45714 1.46388 1.47188 1.47992 1.48296 1.49182 1.49979 1.50255 1.50795 1.51114 1.51666 1.51865 1.52685 1.53225 1.53955 1.54187 1.54403 1.55068 1.55492 1.56185 1.56800 1.57018 1.57705 1.58367 1.59393 1.59814 1.60574 1.61509 1.62019 1.62324 1.63500 1.64276 1.64799 1.65486 1.66000 1.66228 1.66650 1.67319 1.68168 1.68973 1.70285 1.70411 1.71330 1.71994 1.72979 1.73738 1.74216 1.74894 1.75465 1.76463 1.77163 1.78033 1.78400 1.79169 1.80184 1.80774 1.81652 1.83286 1.84224 1.84833 1.85901 1.86307 1.87320 1.88046 1.88332 1.89527 1.90039 1.91684 1.92161 1.93270 1.93914 1.94376 1.95170 1.96061 1.98202 1.98455 2.00227 2.00720 2.00935 2.01674 2.03011 2.03618 2.04516 2.05880 2.06213 2.07059 2.07719 2.08336 2.09247 2.10952 2.12083 2.12662 2.14435 2.14826 2.16585 2.17012 2.18030 2.18877 2.19780 2.20723 2.21168 2.23224 2.23502 2.25253 2.27205 2.27695 2.31146 2.32264 2.33348 2.34092 2.37205 2.38905 2.39372 2.39988 2.40852 2.43481 2.45851 2.46167 2.46623 2.47578 2.48179 2.49402 2.50102 2.51483 2.52376 2.52641 2.53223 2.53791 2.54004 2.55568 2.56348 2.57745 2.58292 2.58555 2.59046 2.60027 2.62224 2.63021 2.63829 2.65365 2.66281 2.67464 2.67815 2.68329 2.69509 2.70827 2.71743 2.72387 2.72653 2.72959 2.73218 2.74098 2.75500 2.76378 2.77647 2.78730 2.79277 2.79970 2.80846 2.81425 2.81792 2.83551 2.84833 2.85741 2.86746 2.88524 2.89237 2.90698 2.91453 2.92467 2.93164 2.95456 2.95835 2.96354 2.97724 2.98679 2.99715 3.01242 3.02240 3.03177 3.04059 3.05239 3.06197 3.07133 3.09159 3.13288 3.14700 3.17634 3.18719 3.21383 3.22505 3.23896 3.24676 3.26372 3.26927 3.29652 3.34026 3.35941 3.37968 3.41339 3.43013 3.43989 3.45095 3.49511 3.53298 3.57460 3.61872 3.67124 3.68260 3.68704 3.72951 3.73761 3.75083 3.75586 3.77075 3.77824 3.79183 3.79968 3.80816 3.82370 3.82749 3.83010 3.83590 3.84626 3.84963 3.85401 3.85596 3.87166 3.89604 3.91614 3.93119 3.96884 3.98196 4.00169 4.00623 4.03000 4.07078 4.09873 4.10300 4.13422 4.13805 4.21715 4.25701 4.29242 4.29969 4.33253 4.37885 4.43116 4.47840 4.59892 4.77058 4.86227 4.87141 4.88355 4.91945 4.98732 5.09749 5.12630 5.27532 5.43652 5.78685 6.35392 6.36071 6.39145 6.41622 6.47796 6.49716 6.58164 6.67830 6.75616 23.54351 23.66939 23.76523 23.84066 23.87667 23.88903 23.93179 23.93450 23.94801 23.95313 23.97402 23.99025 23.99915 24.01253 24.06699 24.10274 24.10551 24.18309 35.50320 35.57110 35.66104 50.03392 66.76486 66.82042 66.83316 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 F F F O N N N 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 -0.201885 -0.122873 -0.105149 -0.483242 0.030023 0.082265 -0.170717 1.070927 -1.104329 0.338308 0.543990 -0.131835 -0.635803 -0.599837 -0.631680 -0.189648 -0.816197 0.102105 0.073142 -0.409283 0.925802 -0.842638 0.091476 -0.142857 -0.298773 0.171901 0.172552 0.179454 0.155977 0.153804 0.157459 0.151966 0.158079 0.155328 0.160301 0.162866 0.161856 0.172881 0.171467 0.303054 0.189958 0.255582 0.202627 0.203358 0.188238 0.00000 6.3663 -3.8396 2.3314 7.7915 -111.5157 -150.8039 -147.5523 13.1715 10.9177 -1.4326 25.1083 -14.1800 -10.9283 13.1715 10.9177 -1.4326 370.7233 -29.4293 -1.2543 4.7443 14.1630 88.6443 25.8645 -2.7777 -22.6144 22.7190 -8978.1055 -2006.8253 -1029.8614 505.5504 436.2839 -141.9947 -6.4721 36.9947 35.8116 -2031.7428 -1803.1572 -478.6414 107.0644 -6.5301 -10.5333 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ19 APULGAR 2021-12-24T00:00:00.000 0 Wavefunction fluindapyr CONF6water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1237.3933429 RMSD=5.317e-09 Dipole=-2.5181101,-1.5268365,-0.8512823 Quadrupole=18.6003714,-10.3314655,-8.268906,-9.6744036,8.3854649,1.1304226 PG=C01 [X(C18H20F3N3O1)] 0 4.850882907 1.8594045917 0.4015046721 0 -2.3487808069 -1.0060024257 2.5579657426 0 -1.7977779281 -2.2241960986 0.8096991485 0 -1.4260646534 2.3708398333 -0.546448655 0 -0.5382257086 0.4944815298 0.4083175784 0 -5.0401816818 0.3398570879 -0.5952157853 0 -4.7508547053 -0.7046378747 0.2042511475 0 4.0218940954 -0.9777971346 -0.2542916141 0 2.9931311472 -2.1492490219 -0.1929844242 0 1.5689057056 -1.5434870065 -0.2959947448 0 3.1542684114 0.2131655902 0.1229180901 0 1.7927737084 -0.0998120684 0.1099494303 0 5.1783026411 -1.2076061675 0.7317184876 0 4.5872063324 -0.7884227848 -1.67684689 0 0.9386644559 -1.6600110608 -1.6947896994 0 0.8297616043 0.8722205438 0.4033002559 0 3.5249144352 1.5156547436 0.4129281062 0 1.2410860891 2.1707936664 0.7247447855 0 2.5957582337 2.4970396084 0.7202428551 0 -1.5712105453 1.2268174084 -0.0926382512 0 -2.9078945714 0.5956617671 -0.0886550705 0 -3.4637531321 -0.5660900439 0.5167151423 0 -3.9764988753 1.1390108336 -0.7909063149 0 -2.8774750717 -1.5885908453 1.4207254705 0 -6.3856314094 0.5013193878 -1.1360105442 0 3.0956814755 -2.6584267437 0.7687018553 0 3.1810194788 -2.8872372523 -0.9760583773 0 0.9027010925 -2.0427539313 0.4147018884 0 5.9132558892 -0.4012945522 0.6792533562 0 4.8094366783 -1.2712583188 1.7593025388 0 5.6863155395 -2.1471973462 0.4933629821 0 3.7864490866 -0.6535089281 -2.4073867011 0 5.2420030771 0.0864090042 -1.7213813275 0 5.1705138726 -1.6677586939 -1.9665715937 0 0.8153807214 -2.712748674 -1.9641620907 0 1.5704944782 -1.1856811756 -2.4498675718 0 -0.0453157749 -1.1846330902 -1.728391501 0 0.5098504684 2.9232708342 0.98231743 0 2.929303825 3.4989182722 0.9611470217 0 -0.7113628095 -0.4851928382 0.5849462672 0 -4.0313310813 2.0215292563 -1.4067927001 0 -3.5922475249 -2.3520173769 1.7204529451 0 -6.6470529229 -0.3733566653 -1.7313172866 0 -7.0970016025 0.6173548292 -0.3182968071 0 -6.3976339875 1.390098268 -1.7632639021 Gaussian 16 24-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C18H20F3N3O)] 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 0 331.20730959999975 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;5;6;7;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nF0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8509,1.8594,.4015;-2.3488,-1.006,2.558;-1.7978,-2.2242,.8097;-1.4261,2.3708,-.5464;-.5382,.4945,.4083;-5.0402,.3399,-.5952;-4.7509,-.7046,.2043;4.0219,-.9778,-.2543;2.9931,-2.1492,-.193;1.5689,-1.5435,-.296;3.1543,.2132,.1229;1.7928,-.0998,.1099;5.1783,-1.2076,.7317;4.5872,-.7884,-1.6768;.9387,-1.66,-1.6948;.8298,.8722,.4033;3.5249,1.5157,.4129;1.2411,2.1708,.7247;2.5958,2.497,.7202;-1.5712,1.2268,-.0926;-2.9079,.5957,-.0887;-3.4638,-.5661,.5167;-3.9765,1.139,-.7909;-2.8775,-1.5886,1.4207;-6.3856,.5013,-1.136;3.0957,-2.6584,.7687;3.181,-2.8872,-.9761;.9027,-2.0428,.4147;5.9133,-.4013,.6793;4.8094,-1.2713,1.7593;5.6863,-2.1472,.4934;3.7864,-.6535,-2.4074;5.242,.0864,-1.7214;5.1705,-1.6678,-1.9666;.8154,-2.7127,-1.9642;1.5705,-1.1857,-2.4499;-.0453,-1.1846,-1.7284;.5099,2.9233,.9823;2.9293,3.4989,.9611;-.7114,-.4852,.5849;-4.0313,2.0215,-1.4068;-3.5922,-2.352,1.7205;-6.6471,-.3734,-1.7313;-7.097,.6174,-.3183;-6.3976,1.3901,-1.7633; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/fluindapyr/water/CO #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 fluindapyr CONF6 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 19 19 19 16 14 14 14 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 18.9984033 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 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 1 0 2 2 2 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 6.7500000 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 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 695 A 670 A 670 1060 695 92 92 2279.1890270229 45 45 45 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 -0.0507025610 PCM SMD-Coulomb. 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0.4648373 0.1148399 0.1048854 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= 670 RedAO= T EigKep= 1.36D-06 NBF= 670 NBsUse= 666 1.00D-06 EigRej= 6.06D-07 NBFU= 666 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= 688 688 688 688 688 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1237.39334292123 -1237.39334292 1 1.232493453440e+03 -7.454387890049e+03 2.705348819043e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245742404 LenY= 4245258684 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 4.4070 281.34 0.4415 0.000 92 93 0.69998 -1237.23138934 2 Singlet-A 4.7136 263.04 0.0017 0.000 88 93 0.12966 91 93 0.58460 92 95 -0.34190 3 Singlet-A 5.0264 246.67 0.0174 0.000 88 93 0.47460 89 93 0.28618 90 93 -0.20683 91 96 -0.13747 92 95 0.32598 4 Singlet-A 5.2208 237.48 0.0197 0.000 89 93 -0.10215 92 94 0.67765 92 95 0.11495 5 Singlet-A 5.2524 236.05 0.0839 0.000 88 93 -0.23734 89 93 -0.11441 90 93 0.19310 91 93 0.37508 91 96 -0.19531 92 94 -0.15908 92 95 0.41665 6 Singlet-A 5.5104 225.00 0.2274 0.000 88 93 0.18976 89 93 0.20403 90 93 0.59011 92 96 -0.20028 7 Singlet-A 5.6288 220.27 0.0399 0.000 89 93 0.12590 90 93 0.13441 91 95 0.39950 92 96 0.53032 8 Singlet-A 5.7029 217.41 0.0203 0.000 88 93 -0.35543 89 93 0.52063 90 94 0.24388 9 Singlet-A 5.7427 215.90 0.0085 0.000 91 94 0.15997 92 97 0.64749 92 98 -0.11794 92 100 -0.12939 10 Singlet-A 5.8093 213.43 0.0157 0.000 91 94 0.66902 92 97 -0.15514 PT47423.200S 2021-12-24T19:28:30.000 -24.70494 -24.70213 -24.69175 -19.10695 -14.41586 -14.35873 -14.35834 -10.35167 -10.30054 -10.25765 -10.22903 -10.22678 -10.22410 -10.20877 -10.20008 -10.18768 -10.18542 -10.18277 -10.18266 -10.18180 -10.17786 -10.15838 -10.15327 -10.15156 -10.15071 -1.26782 -1.22660 -1.21066 -1.08106 -1.05659 -0.95288 -0.88273 -0.87436 -0.83068 -0.81792 -0.78438 -0.75923 -0.74817 -0.73890 -0.70332 -0.68457 -0.67996 -0.65923 -0.64016 -0.62472 -0.60485 -0.59700 -0.58269 -0.57447 -0.56576 -0.56207 -0.54976 -0.53489 -0.51469 -0.50102 -0.49940 -0.49390 -0.48445 -0.47427 -0.46014 -0.45439 -0.45181 -0.44644 -0.44338 -0.43864 -0.43461 -0.43018 -0.42353 -0.42000 -0.41753 -0.40921 -0.40722 -0.40313 -0.39963 -0.39167 -0.38617 -0.37991 -0.36991 -0.36725 -0.35486 -0.34392 -0.33562 -0.33474 -0.32927 -0.32456 -0.30946 -0.30424 -0.28644 -0.28417 -0.27350 -0.25047 -0.23254 -0.04915 -0.02119 -0.01829 -0.00400 0.00392 0.01179 0.01706 0.02288 0.02558 0.03035 0.03476 0.03691 0.04077 0.04661 0.04872 0.05004 0.05466 0.05815 0.06111 0.06314 0.06946 0.07132 0.07450 0.07673 0.07939 0.08277 0.08662 0.08741 0.08992 0.09613 0.09950 0.10225 0.10885 0.11071 0.11572 0.12000 0.12011 0.12411 0.12768 0.13173 0.13550 0.13747 0.13896 0.14524 0.14794 0.15081 0.15154 0.15741 0.16045 0.16261 0.16394 0.16462 0.16940 0.17040 0.17157 0.17700 0.17874 0.18081 0.18424 0.18778 0.18994 0.19325 0.19631 0.19792 0.20012 0.20068 0.20326 0.20507 0.20914 0.21231 0.21355 0.21519 0.21756 0.22149 0.22477 0.22774 0.22899 0.23101 0.23606 0.23956 0.24187 0.24485 0.24619 0.24920 0.25083 0.25282 0.25603 0.25960 0.26134 0.26228 0.26588 0.26927 0.26940 0.27246 0.27609 0.27760 0.28064 0.28569 0.28860 0.29399 0.29782 0.29813 0.30178 0.30872 0.31078 0.31206 0.31639 0.31708 0.32203 0.32768 0.33149 0.33253 0.33536 0.34444 0.34493 0.34747 0.34906 0.35632 0.36121 0.36546 0.36827 0.37129 0.37593 0.38035 0.38288 0.38503 0.39173 0.39365 0.39698 0.40189 0.40605 0.41633 0.42182 0.42494 0.42829 0.43274 0.44275 0.44901 0.45196 0.46314 0.46732 0.46931 0.47605 0.48483 0.48895 0.48949 0.49659 0.49728 0.51156 0.51597 0.52058 0.52348 0.53069 0.53535 0.53921 0.54123 0.54828 0.55634 0.56219 0.56704 0.57618 0.58331 0.58862 0.59208 0.60126 0.60445 0.61283 0.61299 0.61372 0.61993 0.62710 0.63256 0.63505 0.63753 0.64688 0.65280 0.66332 0.66765 0.67129 0.67623 0.68319 0.68982 0.69343 0.69613 0.69909 0.70509 0.70830 0.70886 0.71490 0.71860 0.72170 0.72794 0.73228 0.73777 0.74005 0.74382 0.74874 0.75243 0.76068 0.76213 0.77725 0.77877 0.78151 0.78696 0.79247 0.80138 0.80499 0.81156 0.81517 0.81771 0.82309 0.83247 0.84730 0.85397 0.85799 0.86382 0.87958 0.88030 0.88486 0.89578 0.89826 0.90310 0.92383 0.92541 0.93598 0.93927 0.94907 0.95535 0.96195 0.97413 0.98018 0.98681 0.99944 1.00386 1.01603 1.02057 1.03118 1.03708 1.04568 1.05479 1.06535 1.07119 1.07389 1.08380 1.08707 1.09728 1.10151 1.11763 1.12560 1.14096 1.16314 1.17135 1.17470 1.18067 1.19271 1.20157 1.20329 1.21307 1.23160 1.25365 1.26590 1.27660 1.29343 1.29823 1.30227 1.31629 1.32841 1.33702 1.34343 1.36408 1.38645 1.39926 1.40698 1.42289 1.42627 1.43537 1.44198 1.44461 1.45055 1.45714 1.46388 1.47188 1.47992 1.48296 1.49182 1.49979 1.50255 1.50795 1.51114 1.51666 1.51865 1.52685 1.53225 1.53955 1.54187 1.54403 1.55068 1.55492 1.56185 1.56800 1.57018 1.57705 1.58367 1.59393 1.59814 1.60574 1.61509 1.62019 1.62324 1.63500 1.64276 1.64799 1.65486 1.66000 1.66228 1.66650 1.67319 1.68168 1.68973 1.70285 1.70411 1.71330 1.71994 1.72979 1.73738 1.74216 1.74894 1.75465 1.76463 1.77163 1.78033 1.78400 1.79169 1.80184 1.80774 1.81652 1.83286 1.84224 1.84833 1.85901 1.86307 1.87320 1.88046 1.88332 1.89527 1.90039 1.91684 1.92161 1.93270 1.93914 1.94376 1.95170 1.96061 1.98202 1.98455 2.00227 2.00720 2.00935 2.01674 2.03011 2.03618 2.04516 2.05880 2.06213 2.07059 2.07719 2.08336 2.09247 2.10952 2.12083 2.12662 2.14435 2.14826 2.16585 2.17012 2.18030 2.18877 2.19780 2.20723 2.21168 2.23224 2.23502 2.25253 2.27205 2.27695 2.31146 2.32264 2.33348 2.34092 2.37205 2.38905 2.39372 2.39988 2.40852 2.43481 2.45851 2.46167 2.46623 2.47578 2.48179 2.49402 2.50102 2.51483 2.52376 2.52641 2.53223 2.53791 2.54004 2.55568 2.56348 2.57745 2.58292 2.58555 2.59046 2.60027 2.62224 2.63021 2.63829 2.65365 2.66281 2.67464 2.67815 2.68329 2.69509 2.70827 2.71743 2.72387 2.72653 2.72959 2.73218 2.74098 2.75500 2.76378 2.77647 2.78730 2.79277 2.79970 2.80846 2.81425 2.81792 2.83551 2.84833 2.85741 2.86746 2.88524 2.89237 2.90698 2.91453 2.92467 2.93164 2.95456 2.95835 2.96354 2.97724 2.98679 2.99715 3.01242 3.02240 3.03177 3.04059 3.05239 3.06197 3.07133 3.09159 3.13288 3.14700 3.17634 3.18719 3.21383 3.22505 3.23896 3.24676 3.26372 3.26927 3.29652 3.34026 3.35941 3.37968 3.41339 3.43013 3.43989 3.45095 3.49511 3.53298 3.57460 3.61872 3.67124 3.68260 3.68704 3.72951 3.73761 3.75083 3.75586 3.77075 3.77824 3.79183 3.79968 3.80816 3.82370 3.82749 3.83010 3.83590 3.84626 3.84963 3.85401 3.85596 3.87166 3.89604 3.91614 3.93119 3.96884 3.98196 4.00169 4.00623 4.03000 4.07078 4.09873 4.10300 4.13422 4.13805 4.21715 4.25701 4.29242 4.29969 4.33253 4.37885 4.43116 4.47840 4.59892 4.77058 4.86227 4.87141 4.88355 4.91945 4.98732 5.09749 5.12630 5.27532 5.43652 5.78685 6.35392 6.36071 6.39145 6.41622 6.47796 6.49716 6.58164 6.67830 6.75616 23.54351 23.66939 23.76523 23.84066 23.87667 23.88903 23.93179 23.93450 23.94801 23.95313 23.97402 23.99025 23.99915 24.01253 24.06699 24.10274 24.10551 24.18309 35.50320 35.57110 35.66104 50.03392 66.76486 66.82042 66.83316 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 F F F O N N N 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 -0.201885 -0.122873 -0.105149 -0.483242 0.030023 0.082265 -0.170717 1.070927 -1.104329 0.338308 0.543990 -0.131835 -0.635803 -0.599837 -0.631680 -0.189648 -0.816197 0.102105 0.073142 -0.409283 0.925802 -0.842638 0.091476 -0.142857 -0.298773 0.171901 0.172552 0.179454 0.155977 0.153804 0.157459 0.151966 0.158079 0.155328 0.160301 0.162866 0.161856 0.172881 0.171467 0.303054 0.189958 0.255582 0.202627 0.203358 0.188238 -0.00000 6.3663 -3.8396 2.3314 7.7915 -111.5157 -150.8039 -147.5523 13.1715 10.9177 -1.4326 25.1083 -14.1800 -10.9283 13.1715 10.9177 -1.4326 370.7233 -29.4293 -1.2543 4.7443 14.1630 88.6443 25.8645 -2.7777 -22.6144 22.7190 -8978.1055 -2006.8253 -1029.8614 505.5504 436.2839 -141.9947 -6.4721 36.9947 35.8116 -2031.7428 -1803.1572 -478.6414 107.0644 -6.5301 -10.5333 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ19 APULGAR 2021-12-24T00:00:00.000 0 Electronic spectrum fluindapyr CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1237.3933429 RMSD=5.578e-09 PG=C01 [X(C18H20F3N3O1)] 0 4.850882907 1.8594045917 0.4015046721 0 -2.3487808069 -1.0060024257 2.5579657426 0 -1.7977779281 -2.2241960986 0.8096991485 0 -1.4260646534 2.3708398333 -0.546448655 0 -0.5382257086 0.4944815298 0.4083175784 0 -5.0401816818 0.3398570879 -0.5952157853 0 -4.7508547053 -0.7046378747 0.2042511475 0 4.0218940954 -0.9777971346 -0.2542916141 0 2.9931311472 -2.1492490219 -0.1929844242 0 1.5689057056 -1.5434870065 -0.2959947448 0 3.1542684114 0.2131655902 0.1229180901 0 1.7927737084 -0.0998120684 0.1099494303 0 5.1783026411 -1.2076061675 0.7317184876 0 4.5872063324 -0.7884227848 -1.67684689 0 0.9386644559 -1.6600110608 -1.6947896994 0 0.8297616043 0.8722205438 0.4033002559 0 3.5249144352 1.5156547436 0.4129281062 0 1.2410860891 2.1707936664 0.7247447855 0 2.5957582337 2.4970396084 0.7202428551 0 -1.5712105453 1.2268174084 -0.0926382512 0 -2.9078945714 0.5956617671 -0.0886550705 0 -3.4637531321 -0.5660900439 0.5167151423 0 -3.9764988753 1.1390108336 -0.7909063149 0 -2.8774750717 -1.5885908453 1.4207254705 0 -6.3856314094 0.5013193878 -1.1360105442 0 3.0956814755 -2.6584267437 0.7687018553 0 3.1810194788 -2.8872372523 -0.9760583773 0 0.9027010925 -2.0427539313 0.4147018884 0 5.9132558892 -0.4012945522 0.6792533562 0 4.8094366783 -1.2712583188 1.7593025388 0 5.6863155395 -2.1471973462 0.4933629821 0 3.7864490866 -0.6535089281 -2.4073867011 0 5.2420030771 0.0864090042 -1.7213813275 0 5.1705138726 -1.6677586939 -1.9665715937 0 0.8153807214 -2.712748674 -1.9641620907 0 1.5704944782 -1.1856811756 -2.4498675718 0 -0.0453157749 -1.1846330902 -1.728391501 0 0.5098504684 2.9232708342 0.98231743 0 2.929303825 3.4989182722 0.9611470217 0 -0.7113628095 -0.4851928382 0.5849462672 0 -4.0313310813 2.0215292563 -1.4067927001 0 -3.5922475249 -2.3520173769 1.7204529451 0 -6.6470529229 -0.3733566653 -1.7313172866 0 -7.0970016025 0.6173548292 -0.3182968071 0 -6.3976339875 1.390098268 -1.7632639021 Gaussian 16 24-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C18H20F3N3O)] 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 0 331.20730959999975 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;5;6;7;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nF0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8509,1.8594,.4015;-2.3488,-1.006,2.558;-1.7978,-2.2242,.8097;-1.4261,2.3708,-.5464;-.5382,.4945,.4083;-5.0402,.3399,-.5952;-4.7509,-.7046,.2043;4.0219,-.9778,-.2543;2.9931,-2.1492,-.193;1.5689,-1.5435,-.296;3.1543,.2132,.1229;1.7928,-.0998,.1099;5.1783,-1.2076,.7317;4.5872,-.7884,-1.6768;.9387,-1.66,-1.6948;.8298,.8722,.4033;3.5249,1.5157,.4129;1.2411,2.1708,.7247;2.5958,2.497,.7202;-1.5712,1.2268,-.0926;-2.9079,.5957,-.0887;-3.4638,-.5661,.5167;-3.9765,1.139,-.7909;-2.8775,-1.5886,1.4207;-6.3856,.5013,-1.136;3.0957,-2.6584,.7687;3.181,-2.8872,-.9761;.9027,-2.0428,.4147;5.9133,-.4013,.6793;4.8094,-1.2713,1.7593;5.6863,-2.1472,.4934;3.7864,-.6535,-2.4074;5.242,.0864,-1.7214;5.1705,-1.6678,-1.9666;.8154,-2.7127,-1.9642;1.5705,-1.1857,-2.4499;-.0453,-1.1846,-1.7284;.5099,2.9233,.9823;2.9293,3.4989,.9611;-.7114,-.4852,.5849;-4.0313,2.0215,-1.4068;-3.5922,-2.352,1.7205;-6.6471,-.3734,-1.7313;-7.097,.6174,-.3183;-6.3976,1.3901,-1.7633; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/fluindapyr/water/CO #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 fluindapyr CONF6 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 19 19 19 16 14 14 14 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 18.9984033 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 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 1 0 2 2 2 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 6.7500000 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 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 1305 A 1155 A 1155 1670 1305 92 92 2279.1890270229 45 45 45 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 -0.0507025610 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.043385 0.000000 7.813265 2.200917 0.000000 6.368693 4.678874 4.805379 0.000000 5.559276 3.185993 3.023043 2.284854 0.000000 10.056621 4.358616 4.365929 4.145975 4.615040 0.000000 9.940150 3.376500 3.375839 4.590898 4.384720 1.346784 0.000000 3.027706 6.963841 6.046004 6.401483 4.837494 9.163714 8.788970 0.000000 4.458022 6.116434 4.895284 6.331306 4.452118 8.419712 7.887586 1.560260 0.000000 4.778865 4.876705 3.608391 4.935031 3.014859 6.878703 6.394786 2.517716 1.551121 0.000000 2.380381 6.139982 5.561939 5.107158 3.714176 8.226833 7.958640 1.521004 2.388883 2.403059 0.000000 3.643565 4.895553 4.230215 4.110462 2.423998 6.883302 6.572197 2.423326 2.394331 1.516280 1.397065 0.000000 3.102064 7.748084 7.050194 7.619492 5.973306 10.419828 9.955871 1.536980 2.552791 3.767858 2.546752 3.616021 0.000000 3.376398 8.129508 7.000884 6.886085 5.680124 9.753437 9.526014 1.542434 2.568029 3.403970 2.509112 3.387577 2.515213 0.000000 5.664467 5.414883 3.752184 4.812316 3.353521 6.399620 6.073691 3.470844 2.591449 1.538639 3.423705 2.533931 4.905828 3.751246 0.000000 4.140526 4.274744 4.081289 2.869954 1.419190 5.978016 5.802532 3.747626 3.763642 2.621257 2.432344 1.399391 4.831495 4.604687 3.290295 0.000000 1.369849 6.742421 6.517282 5.115070 4.189502 8.704006 8.570974 2.628588 3.752525 3.699580 1.384905 2.387853 3.201792 3.287004 4.606085 2.770911 0.000000 3.637593 5.132239 5.343954 2.961359 2.464974 6.674500 6.666511 4.313355 4.751280 3.865909 2.802636 2.416192 5.187997 5.071600 4.540999 1.399574 2.396311 0.000000 2.365113 6.332219 6.449901 4.218470 3.732210 8.043099 8.030548 3.880473 4.751830 4.291040 2.425863 2.785836 4.515979 4.528374 5.085215 2.420585 1.385962 1.393411 0.000000 6.472065 3.551873 3.574219 1.239273 1.361738 3.615666 3.732131 6.014090 5.678125 4.192406 4.837779 3.621792 7.222320 6.670608 4.147305 2.477168 5.129280 3.077047 4.431464 0.000000 7.876289 3.143650 3.160854 2.357255 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8.054380 10.510337 6.542770 3.543284 5.025632 1.783421 0.000000 11.464537 6.388078 6.390770 5.211429 6.312730 2.076059 3.312237 10.791223 10.157718 8.615367 9.807227 8.532968 12.123338 11.199113 7.945384 7.562899 10.159161 8.071537 9.395437 5.109992 3.951421 4.199123 2.621148 5.603739 1.087896 10.626591 10.519786 8.356010 12.678051 12.045320 12.791664 10.407054 11.712494 11.967200 8.300680 8.402210 6.854371 7.589610 9.942902 6.431523 2.474907 5.831801 1.781293 1.781622 0.000000 C18H20F3N3O 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 0 331.20730959999975 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;5;6;7;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nF0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.8088,1.894,-.4178;2.3793,-1.0969,-2.4382;1.8138,-2.2455,-.648;1.4679,2.3991,.5349;.571,.4944,-.3529;5.0682,.3477,.6732;4.7747,-.7239,-.088;-4.0013,-.9222,.3462;-2.9802,-2.1019,.3325;-1.5523,-1.502,.4185;-3.1243,.2482,-.0716;-1.765,-.073,-.0417;-5.1556,-1.181,-.635;-4.5705,-.6763,1.7586;-.9279,-1.5706,1.8231;-.7944,.8811,-.3673;-3.4851,1.5414,-.4113;-1.1958,2.1694,-.7384;-2.5483,2.5045,-.7513;1.6071,1.2381,.1245;2.9395,.5985,.1492;3.4897,-.5886,-.4104;4.0091,1.1606,.8349;2.8999,-1.6402,-1.278;6.4127,.5203,1.2128;-3.0826,-2.6458,-.6099;-3.1758,-2.8089,1.1418;-.8869,-2.0318,-.2705;-5.8853,-.3684,-.6154;-4.7834,-1.2852,-1.6581;-5.6707,-2.1077,-.3639;-3.7715,-.5196,2.4867;-5.2195,.2038,1.768;-5.1607,-1.5404,2.0785;-.8127,-2.6133,2.1319;-1.5593,-1.0643,2.5576;.0591,-1.1007,1.8428;-.4587,2.907,-1.0209;-2.8743,3.4989,-1.0306;.7382,-.4923,-.4923;4.0676,2.065,1.4177;3.6106,-2.4189,-1.5464;6.6661,-.3333,1.8413;7.1278,.6012,.3941;6.4284,1.4318,1.8067; 0.4648373 0.1148399 0.1048854 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= 1155 RedAO= T EigKep= 1.47D-06 NBF= 1155 NBsUse= 1149 1.00D-06 EigRej= 8.04D-07 NBFU= 1149 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= 1276 1276 1276 1276 1276 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1237.39873236123 -1237.47168210680 -0.072949745564 -1237.47175980099 -0.000077694195 -1237.47208660233 -0.000326801333 -1237.47211952972 -0.000032927391 -1237.47212238485 -0.000002855133 -1237.47212280656 -0.000000421715 -1237.47212285225 -0.000000045689 -1237.47212285432 -0.000000002068 -1237.47212285495 -0.000000000625 -1237.47212285440 0.000000000546 -1237.47212285 11 1.232117466501e+03 -7.454501040729e+03 2.705759176729e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243283524 LenY= 4241579194 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. PT45800.800S 2021-12-24T20:00:22.000 -24.70364 -24.70091 -24.69134 -19.10523 -14.41410 -14.35645 -14.35639 -10.34795 -10.29680 -10.25514 -10.22612 -10.22418 -10.22160 -10.20685 -10.19761 -10.18639 -10.18364 -10.18081 -10.18063 -10.17967 -10.17650 -10.15712 -10.15205 -10.15035 -10.14946 -1.26342 -1.22353 -1.20726 -1.07669 -1.05240 -0.94983 -0.88031 -0.87118 -0.82864 -0.81474 -0.78278 -0.75656 -0.74586 -0.73703 -0.70085 -0.68373 -0.67925 -0.65669 -0.63818 -0.62227 -0.60220 -0.59481 -0.58106 -0.57199 -0.56370 -0.55966 -0.54732 -0.53252 -0.51283 -0.49896 -0.49756 -0.49269 -0.48232 -0.47363 -0.45933 -0.45290 -0.45066 -0.44482 -0.44199 -0.43723 -0.43287 -0.42809 -0.42259 -0.41902 -0.41675 -0.40807 -0.40570 -0.40240 -0.39888 -0.39066 -0.38572 -0.37926 -0.36804 -0.36636 -0.35385 -0.34346 -0.33460 -0.33332 -0.32821 -0.32390 -0.30877 -0.30332 -0.28503 -0.28272 -0.27230 -0.24974 -0.23144 -0.04796 -0.02012 -0.01808 -0.00339 0.00288 0.01068 0.01628 0.02151 0.02467 0.02969 0.03362 0.03585 0.04003 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0.40664 0.41029 0.41317 0.41611 0.42073 0.42348 0.42682 0.43082 0.43307 0.43554 0.44002 0.44127 0.44652 0.45308 0.45752 0.46017 0.46960 0.47105 0.47749 0.48119 0.48403 0.48517 0.49306 0.49703 0.50114 0.50515 0.50741 0.50939 0.51360 0.51502 0.51809 0.51961 0.52253 0.52851 0.53483 0.53566 0.53835 0.54150 0.54287 0.54799 0.55115 0.55660 0.56099 0.56406 0.56996 0.57175 0.57617 0.57864 0.58155 0.58397 0.58621 0.59038 0.59710 0.60253 0.60415 0.60854 0.60980 0.61328 0.61789 0.62233 0.62801 0.62938 0.63197 0.63226 0.63853 0.64441 0.64936 0.65363 0.65552 0.65757 0.65943 0.66666 0.66971 0.67291 0.67470 0.67708 0.67884 0.68438 0.68873 0.69179 0.69905 0.70473 0.70698 0.71019 0.71323 0.71606 0.72314 0.72397 0.72779 0.72855 0.73639 0.73978 0.74405 0.74919 0.75102 0.75343 0.76102 0.76133 0.76539 0.76977 0.77394 0.77894 0.78184 0.78845 0.79055 0.79570 0.80258 0.80487 0.81197 0.81429 0.82101 0.82531 0.82718 0.83038 0.83372 0.83811 0.84434 0.85486 0.85750 0.86238 0.86522 0.86699 0.87352 0.88367 0.88779 0.89727 0.89946 0.90465 0.90607 0.91446 0.92418 0.92705 0.92893 0.93244 0.94116 0.94265 0.95006 0.95311 0.95699 0.96544 0.97215 0.97279 0.97933 0.98537 0.99493 0.99865 1.00348 1.00682 1.01579 1.01897 1.02578 1.03438 1.03881 1.04321 1.04508 1.05098 1.05407 1.05907 1.06481 1.06900 1.07324 1.07655 1.08732 1.09185 1.09619 1.10432 1.10889 1.11095 1.11710 1.11869 1.12208 1.12872 1.13101 1.14128 1.14686 1.15103 1.15544 1.16329 1.16474 1.16792 1.17784 1.17908 1.18345 1.18844 1.19122 1.19884 1.20023 1.20623 1.21554 1.21724 1.21881 1.22223 1.23006 1.23682 1.24427 1.24509 1.24966 1.25108 1.25377 1.25665 1.26220 1.26599 1.27166 1.27420 1.27869 1.28330 1.28829 1.29390 1.29674 1.29944 1.30538 1.31215 1.31538 1.31825 1.32521 1.32848 1.33200 1.33970 1.34509 1.34710 1.35387 1.35502 1.35888 1.36237 1.36589 1.36854 1.37238 1.38298 1.38489 1.39249 1.39277 1.39719 1.39868 1.40462 1.40857 1.41709 1.42027 1.42303 1.42603 1.42953 1.43751 1.44385 1.44699 1.45142 1.45494 1.46316 1.46363 1.46849 1.47101 1.47467 1.47920 1.48154 1.48698 1.49200 1.49900 1.50092 1.50994 1.51248 1.51687 1.52276 1.52515 1.53167 1.53388 1.53742 1.54300 1.54996 1.55228 1.55498 1.56063 1.56601 1.56943 1.58020 1.58497 1.58707 1.59051 1.59526 1.59682 1.60680 1.60732 1.61841 1.62345 1.62769 1.63292 1.63626 1.65034 1.65781 1.66281 1.67207 1.67488 1.68182 1.68837 1.69746 1.70919 1.71234 1.71611 1.72302 1.72626 1.73419 1.73945 1.74420 1.75449 1.76633 1.76843 1.77396 1.78498 1.78923 1.79477 1.80224 1.81392 1.82131 1.82969 1.83438 1.84931 1.85114 1.85957 1.86587 1.87412 1.87984 1.89096 1.89389 1.90771 1.91336 1.92309 1.92950 1.93969 1.94148 1.94784 1.95940 1.96776 1.97585 1.97897 1.98292 1.99213 2.00014 2.01164 2.01407 2.02128 2.03322 2.04231 2.05200 2.05378 2.06869 2.07130 2.07519 2.08110 2.09083 2.10352 2.11289 2.12240 2.12983 2.13516 2.13812 2.14135 2.15565 2.15967 2.16296 2.17941 2.18873 2.19404 2.20024 2.21112 2.21791 2.22232 2.22925 2.23592 2.24020 2.25125 2.26142 2.26774 2.27539 2.28509 2.29921 2.30352 2.32362 2.32758 2.33351 2.33962 2.34536 2.36692 2.37774 2.38617 2.39753 2.39983 2.41223 2.42954 2.43848 2.45078 2.46193 2.46644 2.47722 2.49710 2.50034 2.50864 2.51851 2.52494 2.53356 2.54440 2.55990 2.57327 2.57782 2.60437 2.61974 2.62465 2.64496 2.68101 2.69367 2.69523 2.70928 2.73182 2.73388 2.74399 2.75527 2.76721 2.77174 2.77465 2.78764 2.79263 2.80648 2.81011 2.81820 2.82709 2.83752 2.84722 2.84923 2.85790 2.86412 2.87392 2.88118 2.88343 2.89298 2.89753 2.90874 2.91555 2.91662 2.92404 2.93221 2.93568 2.93930 2.94882 2.95465 2.95759 2.96251 2.96997 2.97566 2.98260 2.98899 2.99128 2.99777 3.00684 3.01504 3.02180 3.02838 3.03237 3.04065 3.04670 3.05383 3.06050 3.06229 3.07060 3.07662 3.09324 3.09814 3.11350 3.12248 3.12278 3.13556 3.14562 3.15643 3.16754 3.16931 3.18212 3.18448 3.19549 3.20231 3.21052 3.21679 3.21938 3.22402 3.23355 3.23890 3.24263 3.24895 3.26006 3.26717 3.27292 3.27711 3.28512 3.29195 3.29767 3.30405 3.30532 3.31736 3.31939 3.32354 3.33378 3.33643 3.34920 3.35764 3.36678 3.37227 3.37360 3.39456 3.40026 3.40594 3.40818 3.41811 3.42359 3.43095 3.43590 3.44675 3.45399 3.46346 3.46434 3.47769 3.47939 3.49485 3.49886 3.50938 3.51091 3.51786 3.52378 3.52746 3.54166 3.55484 3.57012 3.57347 3.57879 3.58089 3.59314 3.60579 3.61213 3.61889 3.62297 3.63419 3.63489 3.65495 3.67106 3.68300 3.68829 3.70228 3.71659 3.72676 3.74320 3.74883 3.76948 3.77513 3.78534 3.79646 3.80435 3.80795 3.81283 3.82376 3.83130 3.83710 3.84476 3.84669 3.86476 3.87275 3.87971 3.89633 3.90758 3.90998 3.91847 3.93551 3.94976 3.95924 3.96667 3.97040 3.97672 3.98149 3.98418 4.00308 4.02176 4.02447 4.03492 4.04624 4.04952 4.06625 4.07618 4.09045 4.10464 4.10809 4.12465 4.13680 4.14276 4.14543 4.15882 4.16175 4.19724 4.20715 4.21684 4.22503 4.23443 4.25506 4.25660 4.26471 4.27243 4.28754 4.29763 4.29926 4.30825 4.31716 4.32917 4.33551 4.34133 4.34580 4.35633 4.36785 4.36958 4.38038 4.38410 4.39288 4.40046 4.40583 4.41308 4.41928 4.42141 4.42553 4.44064 4.44423 4.44674 4.45394 4.46623 4.46955 4.47563 4.48698 4.49604 4.50732 4.50944 4.52579 4.53017 4.53405 4.53804 4.54915 4.55882 4.57200 4.58265 4.59427 4.60241 4.61213 4.62429 4.64470 4.65005 4.65445 4.66217 4.67124 4.68459 4.68812 4.69182 4.69911 4.70170 4.71485 4.72568 4.73183 4.74175 4.75263 4.76612 4.77034 4.78794 4.79105 4.79613 4.80099 4.81628 4.82094 4.82628 4.82889 4.84379 4.84618 4.85719 4.87132 4.88774 4.89436 4.90703 4.91513 4.92081 4.92438 4.94231 4.95131 4.96825 4.98112 5.00796 5.03284 5.05259 5.06992 5.08013 5.08625 5.10979 5.12886 5.14250 5.16012 5.16953 5.18760 5.21269 5.23288 5.24474 5.25106 5.31995 5.36879 5.38033 5.39278 5.42123 5.43469 5.47542 5.50482 5.51836 5.58385 5.60466 5.60808 5.63460 5.64344 5.67283 5.68303 5.74411 5.76267 5.77409 5.79298 5.80682 5.82077 5.83974 5.84788 5.85576 5.86694 5.87690 5.88320 5.88982 5.90144 5.98646 6.04475 6.07790 6.16824 6.22623 6.27083 6.28115 6.38031 6.45282 6.50465 6.51235 6.52378 6.53855 6.56392 6.60925 6.61339 6.62044 6.63691 6.64172 6.64573 6.67257 6.69489 6.70962 6.73670 6.75129 6.75465 6.75554 6.77310 6.83566 6.86185 6.88486 6.89101 6.90164 6.92095 6.92883 6.95539 7.00578 7.08987 7.14153 7.17847 7.18668 7.20184 7.22418 7.24214 7.25729 7.26499 7.27079 7.29495 7.29681 7.31053 7.31739 7.32743 7.32992 7.33960 7.34060 7.35035 7.35509 7.36290 7.37211 7.37379 7.37648 7.40862 7.42419 7.44136 7.45321 7.47237 7.49811 7.50880 7.55668 7.55885 7.56791 7.57363 7.58021 7.59532 7.60495 7.62343 7.64014 7.64838 7.65401 7.66748 7.68749 7.71789 7.73155 7.73495 7.75207 7.75847 7.78857 7.79588 7.81610 7.82832 7.85090 7.86450 7.87915 7.88310 7.89189 7.89819 7.92678 7.94722 7.96873 7.99862 8.01857 8.02545 8.04300 8.06148 8.08378 8.09272 8.12075 8.12953 8.16421 8.17397 8.21503 8.26981 8.30220 8.31940 8.33743 8.35444 8.37569 8.39509 8.45220 8.45922 8.51077 8.54268 8.56933 8.64743 8.70125 8.70925 8.74811 8.75470 8.92562 8.95447 8.98629 9.30363 9.45982 10.16212 10.42350 10.47753 10.50342 10.57704 10.67608 10.76943 10.79754 10.84815 10.95592 11.02366 11.24032 11.39952 11.45919 12.19267 14.42201 14.49413 14.66639 14.84485 15.09975 19.31285 19.33783 19.36088 19.36273 19.37390 19.39594 19.40707 19.41387 19.42271 19.45238 19.46836 19.51419 19.67792 19.74575 19.78047 24.18320 24.35156 24.36786 24.39289 24.39510 24.42371 24.44733 24.52061 24.58804 24.68000 24.99467 25.02784 25.12363 25.23613 25.41155 25.42217 25.46850 25.81466 36.13657 36.18007 36.23906 50.43644 67.01606 67.02988 67.04940 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 F F F O N N N 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 -0.602391 -0.440497 -0.444328 -0.901561 -0.847046 -0.464316 -0.689780 -0.366064 0.205034 -0.393298 0.905577 0.160009 -0.382775 -0.523765 -0.576894 0.141454 -0.036356 0.266440 -0.382251 0.604808 0.233096 0.068940 0.093093 1.005712 -0.046436 0.126612 0.113212 0.146776 0.158246 0.163049 0.153297 0.147119 0.154146 0.158444 0.162468 0.161145 0.183037 0.158673 0.165495 0.350996 0.220284 0.196600 0.161617 0.161505 0.170875 -0.00000 6.1632 -3.8540 2.2531 7.6101 -111.5326 -150.5564 -146.9718 12.8718 10.7401 -1.4303 24.8210 -14.2028 -10.6182 12.8718 10.7401 -1.4303 363.3692 -29.8529 -2.5671 4.6097 15.8939 87.1521 26.2258 -2.6383 -22.2661 22.0171 -8972.8528 -2005.3867 -1025.5736 489.5822 431.5734 -142.4647 -5.3145 35.4769 36.3501 -2028.6288 -1801.2460 -478.8866 104.3174 -6.8046 -11.0723 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ19 APULGAR 2021-12-24T00:00:00.000 0 Single Point fluindapyr CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1237.4721229 RMSD=5.587e-09 Dipole=-2.4381069,-1.5318969,-0.8205479 Quadrupole=18.3886947,-10.3511773,-8.0375174,-9.4553719,8.2468813,1.1380466 PG=C01 [X(C18H20F3N3O1)] 0 4.850882907 1.8594045917 0.4015046721 0 -2.3487808069 -1.0060024257 2.5579657426 0 -1.7977779281 -2.2241960986 0.8096991485 0 -1.4260646534 2.3708398333 -0.546448655 0 -0.5382257086 0.4944815298 0.4083175784 0 -5.0401816818 0.3398570879 -0.5952157853 0 -4.7508547053 -0.7046378747 0.2042511475 0 4.0218940954 -0.9777971346 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