Gaussian 16 GINC-BELVIS12 APULGAR Optimization tebufloquin CONF5 gas EM64L-G16RevC.01 28-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 41 41 77 77 582 (5D, 7F) 6-311+G(d,p) 117 117 C1[X(C17H20FNO2)] C1[X(C17H20FNO2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 269.18580319999984 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;4;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3467,3.3854,.1722;1.6819,-1.6997,-.4964;2.2694,-1.9388,1.658;1.1481,2.3824,-.0834;-3.462,-.9748,-.0583;-2.193,-.1331,-.0757;-3.17,-2.4652,-.2267;-4.3811,-.5332,-1.2051;-4.1797,-.7739,1.283;-.9398,-.6716,-.2135;.2098,.149,-.2175;-2.3114,1.2718,.0588;.0953,1.5472,-.0899;-1.2107,2.0693,.0483;1.5274,-.3428,-.3434;2.6085,.4923,-.3536;2.3483,1.888,-.209;4.0129,-.012,-.479;3.488,2.8606,-.1846;2.0428,-2.4257,.5944;2.106,-3.8825,.2444;-2.6796,-2.6819,-1.1774;-2.544,-2.8537,.5785;-4.1046,-3.0273,-.2089;-4.6761,.5131,-1.1197;-3.8927,-.6596,-2.1723;-5.2961,-1.1287,-1.2106;-4.4667,.2653,1.4463;-5.0919,-1.3727,1.3204;-3.5447,-1.0751,2.1171;-.8144,-1.7376,-.3289;-3.282,1.7375,.1709;4.5037,-.0437,.4963;4.0556,-1.0136,-.902;4.6108,.6335,-1.1216;4.0248,2.8767,-1.1358;3.1088,3.8603,.0092;4.2166,2.6072,.5877;2.3933,-4.4632,1.1157;2.8276,-4.0535,-.555;1.1392,-4.2328,-.1181; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4725560/Gau-15692.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4725560/" chk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/tebufloquin/gaussia #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization tebufloquin CONF5 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 19 16 16 14 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 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 (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 1 2 2 3 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 15 16 16 17 18 18 18 19 19 19 20 21 21 21 14 15 20 20 13 17 6 7 8 9 10 12 22 23 24 25 26 27 28 29 30 11 31 13 15 14 32 14 16 17 18 19 33 34 35 36 37 38 21 39 40 41 1.3289 1.3741 1.3591 1.1915 1.3439 1.3041 1.5228 1.5281 1.5346 1.5345 1.371 1.4163 1.0914 1.0914 1.0907 1.0904 1.0908 1.0917 1.0905 1.0918 1.0908 1.4124 1.0795 1.4087 1.412 1.3593 1.0823 1.4132 1.3662 1.4271 1.4974 1.4985 1.0923 1.0881 1.0895 1.0923 1.0866 1.0916 1.4996 1.0857 1.0904 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 13 6 6 6 7 7 8 5 5 10 5 5 5 22 22 23 5 5 5 25 25 26 5 5 5 28 28 29 6 6 11 10 10 13 6 6 14 4 4 11 1 1 12 2 2 11 15 15 17 4 4 16 16 16 16 33 33 34 17 17 17 36 36 37 2 2 3 20 20 20 39 39 40 2 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 20 17 7 8 9 8 9 9 10 12 12 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 13 15 15 14 32 32 11 14 14 12 13 13 11 16 16 17 18 18 16 19 19 33 34 35 34 35 35 36 37 38 37 38 38 3 21 21 39 40 41 40 41 41 117.9068 119.0034 112.2508 109.3584 109.1085 108.2278 108.264 109.5966 123.0753 118.5261 118.3985 112.0511 112.0525 109.6989 108.3179 107.2745 107.218 112.3103 111.1681 110.409 107.5696 107.2783 107.9098 112.2575 110.4243 111.0986 107.3184 107.5676 107.987 121.0693 120.318 118.6113 120.6807 123.8709 115.4483 120.8987 120.7673 118.3338 123.6158 119.5976 116.7843 119.8326 118.0009 122.1665 117.3122 120.9139 121.7465 116.9205 122.4733 120.5929 123.2584 116.8899 119.8496 110.8777 112.3015 111.3768 107.6236 107.2869 107.1311 111.6666 109.5557 111.6214 108.2522 106.9464 108.6788 123.2729 110.0535 126.6736 110.0867 110.5699 110.6289 109.2307 109.243 107.0162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 15 15 17 17 13 13 7 7 8 8 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 12 12 5 5 10 10 6 6 31 31 10 10 15 15 10 10 13 13 6 6 32 32 4 4 11 11 2 2 11 11 15 15 18 18 15 15 15 17 17 17 4 4 4 16 16 16 2 2 2 3 3 3 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 15 15 20 20 13 13 17 17 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 11 16 3 21 11 14 16 19 10 12 10 12 10 12 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 11 31 11 31 14 32 14 32 13 15 13 15 4 14 4 14 2 16 2 16 1 13 1 13 1 12 1 12 17 18 17 18 4 19 4 19 33 34 35 33 34 35 36 37 38 36 37 38 39 40 41 39 40 41 -100.8306 81.0406 -2.3672 177.6986 0.4217 179.858 -0.0533 -179.5308 -0.6426 179.4538 -120.7722 59.3242 119.3638 -60.5399 -60.9314 61.0706 -179.9652 59.8525 -178.1455 -59.1814 178.5725 -59.4255 59.5386 -60.4973 60.0863 179.818 176.9374 -62.4789 57.2527 59.0664 179.6501 -60.6183 60.5628 -179.7262 -59.933 -177.0027 -57.2917 62.5016 -59.1542 60.5568 -179.65 -179.6845 0.7513 0.2192 -179.3449 -179.9297 -0.033 0.1621 -179.9412 -0.5098 179.4151 179.0616 -1.0134 179.8525 0.4016 -0.0784 -179.5294 1.3053 179.4174 -178.7662 -0.6541 179.8019 -0.2616 -0.0973 179.8392 0.4402 -179.4975 179.9144 -0.0233 179.0311 -2.2858 0.9862 179.6693 -0.6392 178.8236 -179.3485 0.1142 -100.2251 20.2177 140.3796 78.4108 -161.1463 -40.9845 -116.017 3.9008 124.3239 64.4867 -175.5955 -55.1723 -179.9389 59.276 -59.1001 0.1297 -120.6554 120.9685 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 603 A 582 A 916 603 1720.2650418654 41 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= 582 RedAO= T EigKep= 1.09D-06 NBF= 582 NBsUse= 577 1.00D-06 EigRej= 6.47D-07 NBFU= 577 Berny optimization. local minimum Step number 15 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00315 0.00323 0.00399 0.00429 0.00523 0.00723 0.01115 0.01547 0.01553 0.01657 0.01922 0.01952 0.02017 0.02091 0.02129 0.02194 0.02229 0.02247 0.02292 0.02348 0.02378 0.02570 0.04753 0.05106 0.05390 0.05414 0.05419 0.05573 0.05577 0.05689 0.06046 0.06240 0.07152 0.07223 0.07257 0.07368 0.07370 0.07526 0.14005 0.15209 0.15616 0.15833 0.15861 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16009 0.16048 0.16057 0.16104 0.16164 0.16186 0.16408 0.16587 0.20225 0.23625 0.23836 0.24234 0.24830 0.24938 0.24999 0.25005 0.25029 0.25084 0.25235 0.25563 0.26471 0.28781 0.29054 0.30103 0.32184 0.32466 0.32617 0.32925 0.34102 0.34540 0.34553 0.34610 0.34618 0.34650 0.34655 0.34697 0.34720 0.34740 0.34764 0.34775 0.34801 0.34815 0.34953 0.35132 0.35193 0.35312 0.35609 0.35830 0.36685 0.38471 0.40537 0.41226 0.42140 0.42876 0.43599 0.47552 0.49454 0.52199 0.52275 0.53408 0.55975 0.57938 0.64303 1.07457 -2.54304957e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 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 2.54519 2.63849 2.59894 2.26523 2.55992 2.48875 2.90042 2.90776 2.92164 2.92182 2.60589 2.68823 2.06622 2.06631 2.06562 2.06408 2.06612 2.06762 2.06406 2.06760 2.06599 2.67764 2.03975 2.68637 2.67612 2.58183 2.04528 2.68041 2.59505 2.71125 2.84276 2.84780 2.06856 2.05983 2.06270 2.06987 2.05731 2.06788 2.84113 2.05528 2.06396 2.06433 2.06746 2.07254 1.95880 1.90813 1.90724 1.88926 1.88886 1.91104 2.14922 2.07360 2.06037 1.94989 1.94915 1.91205 1.89404 1.87816 1.87780 1.95360 1.93350 1.92238 1.88300 1.87973 1.88949 1.95369 1.92224 1.93335 1.87978 1.88286 1.88979 2.11562 2.11430 2.05325 2.11156 2.15764 2.01398 2.11284 2.11641 2.05394 2.15657 2.09977 2.02680 2.07712 2.06689 2.13918 2.03941 2.11213 2.13084 2.03891 2.13073 2.11333 2.15337 2.03712 2.09268 1.92960 1.94409 1.94290 1.88078 1.88027 1.88362 1.94049 1.90656 1.94341 1.89682 1.86927 1.90630 2.15445 1.91597 2.21276 1.91033 1.91710 1.91435 1.92505 1.92210 1.87467 -1.84450 1.33954 -0.03720 3.10636 0.00870 3.14060 0.00356 -3.13418 0.00130 -3.14049 -2.09519 1.04620 2.09669 -1.04510 -1.06176 1.06327 -3.14129 1.04566 -3.11250 -1.03387 3.11538 -1.04277 1.03585 -1.05141 1.05105 3.14104 3.09315 -1.08757 1.00241 1.03756 3.14002 -1.05318 1.05351 -3.13891 -1.04874 -3.09185 -1.00108 1.08909 -1.03601 1.05475 -3.13826 -3.13887 0.00886 0.00292 -3.13253 3.14016 -0.00046 -0.00162 3.14094 -0.00108 3.13544 3.13458 -0.01209 3.13024 -0.00203 -0.00667 -3.13894 0.03993 3.13859 -3.10648 -0.00782 -3.14147 -0.00161 -0.00082 3.13904 0.01064 -3.12923 -3.13995 0.00337 3.11561 -0.04824 0.01872 3.13805 -0.01702 3.12061 -3.13658 0.00104 -1.76163 0.32905 2.43230 1.35677 -2.83574 -0.73249 -2.00361 0.08967 2.19660 1.14169 -3.04822 -0.94129 3.11923 1.00326 -1.05336 -0.02031 -2.13628 2.09029 0.00001 0.00002 0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00000 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2.63856 2.59900 2.26519 2.55986 2.48875 2.90040 2.90775 2.92165 2.92181 2.60591 2.68825 2.06623 2.06632 2.06562 2.06409 2.06613 2.06762 2.06407 2.06761 2.06600 2.67762 2.03975 2.68645 2.67610 2.58183 2.04527 2.68041 2.59506 2.71127 2.84274 2.84777 2.06856 2.05984 2.06271 2.06987 2.05732 2.06789 2.84113 2.05529 2.06396 2.06435 2.06744 2.07259 1.95880 1.90811 1.90726 1.88927 1.88887 1.91103 2.14921 2.07361 2.06036 1.94992 1.94917 1.91206 1.89401 1.87813 1.87779 1.95361 1.93351 1.92240 1.88298 1.87971 1.88947 1.95372 1.92226 1.93337 1.87975 1.88284 1.88977 2.11564 2.11426 2.05327 2.11155 2.15766 2.01397 2.11283 2.11642 2.05394 2.15655 2.09982 2.02678 2.07710 2.06688 2.13920 2.03939 2.11213 2.13085 2.03891 2.13076 2.11330 2.15334 2.03715 2.09269 1.92962 1.94412 1.94289 1.88078 1.88026 1.88359 1.94054 1.90656 1.94340 1.89682 1.86926 1.90629 2.15447 1.91593 2.21279 1.91036 1.91717 1.91433 1.92505 1.92202 1.87467 -1.84456 1.33948 -0.03723 3.10629 0.00873 3.14062 0.00354 -3.13422 0.00161 -3.14017 -2.09487 1.04653 2.09702 -1.04477 -1.06175 1.06329 -3.14127 1.04565 -3.11250 -1.03387 3.11538 -1.04277 1.03586 -1.05143 1.05103 3.14101 3.09314 -1.08759 1.00239 1.03754 3.14000 -1.05320 1.05343 -3.13899 -1.04882 -3.09191 -1.00115 1.08902 -1.03607 1.05469 -3.13832 -3.13892 0.00884 0.00287 -3.13256 3.14020 -0.00042 -0.00158 3.14099 -0.00106 3.13547 3.13457 -0.01208 3.13026 -0.00200 -0.00667 -3.13893 0.03987 3.13853 -3.10652 -0.00787 -3.14148 -0.00161 -0.00083 3.13904 0.01063 -3.12925 -3.13997 0.00333 3.11567 -0.04819 0.01878 3.13811 -0.01704 3.12061 -3.13661 0.00104 -1.76172 0.32898 2.43221 1.35668 -2.83581 -0.73258 -2.00384 0.08947 2.19637 1.14145 -3.04843 -0.94153 3.11863 1.00259 -1.05405 -0.02095 -2.13699 2.08955 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.001429 0.000307 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.271058e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 15 16 16 17 18 18 18 19 19 19 20 21 21 21 14 15 20 20 13 17 6 7 8 9 10 12 22 23 24 25 26 27 28 29 30 11 31 13 15 14 32 14 16 17 18 19 33 34 35 36 37 38 21 39 40 41 1.3469 1.3962 1.3753 1.1987 1.3547 1.317 1.5348 1.5387 1.5461 1.5462 1.379 1.4226 1.0934 1.0934 1.0931 1.0923 1.0933 1.0941 1.0923 1.0941 1.0933 1.4169 1.0794 1.4216 1.4161 1.3662 1.0823 1.4184 1.3732 1.4347 1.5043 1.507 1.0946 1.09 1.0915 1.0953 1.0887 1.0943 1.5035 1.0876 1.0922 1.0924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 13 6 6 6 7 7 8 5 5 10 5 5 5 22 22 23 5 5 5 25 25 26 5 5 5 28 28 29 6 6 11 10 10 13 6 6 14 4 4 11 1 1 12 2 2 11 15 15 17 4 4 16 16 16 16 33 33 34 17 17 17 36 36 37 2 2 3 20 20 20 39 39 40 2 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 20 17 7 8 9 8 9 9 10 12 12 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 13 15 15 14 32 32 11 14 14 12 13 13 11 16 16 17 18 18 16 19 19 33 34 35 34 35 35 36 37 38 37 38 38 3 21 21 39 40 41 40 41 41 118.4567 118.7477 112.2312 109.328 109.2771 108.2465 108.2239 109.4944 123.1411 118.8086 118.0503 111.7205 111.6781 109.5523 108.5205 107.6104 107.5902 111.9329 110.7814 110.1445 107.8879 107.7004 108.2599 111.9382 110.1363 110.7727 107.7034 107.8802 108.2771 121.2162 121.1405 117.6424 120.9832 123.6236 115.3926 121.0568 121.2611 117.6821 123.5624 120.3082 116.1273 119.0102 118.424 122.5658 116.8495 121.0159 122.0879 116.8208 122.0816 121.0851 123.379 116.7187 119.902 110.5582 111.3884 111.32 107.7607 107.7318 107.9234 111.1821 109.238 111.349 108.6796 107.1015 109.2231 123.4409 109.7771 126.7819 109.4536 109.8417 109.6841 110.2975 110.1283 107.4107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 15 15 17 17 13 13 7 7 8 8 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 12 12 5 5 10 10 6 6 31 31 10 10 15 15 10 10 13 13 6 6 32 32 4 4 11 11 2 2 11 11 15 15 18 18 15 15 15 17 17 17 4 4 4 16 16 16 2 2 2 3 3 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 15 15 20 20 13 13 17 17 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 11 16 3 21 11 14 16 19 10 12 10 12 10 12 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 11 31 11 31 14 32 14 32 13 15 13 15 4 14 4 14 2 16 2 16 1 13 1 13 1 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0430471775 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.18580319999984 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5.914421 7.844620 8.447678 7.313656 0.000000 8.601012 2.602752 3.122867 6.697037 7.013558 6.384954 6.192787 8.009303 7.997224 5.066455 4.968114 7.430832 6.269575 7.371822 3.945452 4.568629 5.992159 4.216149 6.986780 2.137293 1.092199 5.646816 5.637670 6.997078 8.764711 7.620928 8.618800 8.754226 8.606375 7.599066 4.291577 8.456385 4.517756 3.264632 5.023047 7.074941 7.969065 6.932987 1.788834 0.000000 8.076943 2.622294 3.108687 6.659244 5.667056 5.313187 4.675643 6.757554 6.549755 4.151008 4.511044 6.533461 5.916077 6.764569 3.940459 4.975031 6.270252 5.119584 7.506248 2.135452 1.092398 4.256123 4.024352 5.400024 7.595767 6.508869 7.250359 7.406957 7.053673 6.133256 3.190504 7.474201 5.408516 4.384586 6.056912 7.777068 8.361755 7.548167 1.787156 1.760749 0.000000 C17H20FNO2 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 0 269.18580319999984 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;4;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0588,-3.5734,.3806;-1.5236,1.7603,-.6029;-2.2611,2.2225,1.4918;-1.3817,-2.3603,.0682;3.5441,.604,-.0766;2.1979,-.1328,-.0537;3.3764,2.116,-.3074;4.4198,.0345,-1.2164;4.2617,.3982,1.2774;.9868,.5044,-.2241;-.2329,-.2161,-.1922;2.1901,-1.5403,.1522;-.2469,-1.6224,.0155;1.0181,-2.2417,.1826;-1.5041,.3866,-.3538;-2.6669,-.3431,-.3208;-2.5398,-1.7535,-.0899;-4.0175,.2979,-.488;-3.773,-2.6163,-.0131;-1.9067,2.6051,.4125;-1.8101,4.0325,-.0496;2.8962,2.3282,-1.2665;2.7874,2.583,.4867;4.3585,2.5959,-.316;4.6183,-1.0315,-1.0847;3.9306,.1678,-2.1851;5.3838,.5513,-1.2452;4.4571,-.6573,1.4794;5.2231,.9205,1.2774;3.658,.7912,2.0998;.9351,1.5693,-.392;3.1105,-2.0927,.2911;-4.5055,.4252,.4835;-3.9362,1.2815,-.9507;-4.6725,-.3135,-1.1114;-4.2951,-2.6469,-.9755;-3.4849,-3.6301,.2597;-4.4826,-2.2321,.726;-2.1356,4.6947,.7494;-2.4291,4.1774,-.9377;-.7788,4.2597,-.3294; 0.4006744 0.2411518 0.1617002 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= 602 602 602 602 602 MxSgAt= 41 MxSgA2= 41. 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= 582 RedAO= T EigKep= 1.17D-06 NBF= 582 NBsUse= 577 1.00D-06 EigRej= 6.70D-07 NBFU= 577 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= 602 602 602 602 602 MxSgAt= 41 MxSgA2= 41. 1 -2.22425652e-02 1.57239581e+00 -7.87338327e-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 9 8 8 7 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 -0.003060912 0.013517135 0.001401354 -0.001332904 -0.008511330 -0.010475433 0.003173816 0.005077637 0.013662609 -0.003798598 0.011037886 0.001216635 0.000052013 -0.000726110 -0.000145855 -0.001367787 0.000871655 0.000063896 0.000346316 -0.005371682 -0.000533929 -0.003906151 0.001656093 -0.003888535 -0.003263651 0.000813832 0.004745731 0.002155417 -0.005300532 -0.000503488 -0.000268988 -0.005162749 -0.000992901 -0.006001176 0.001224716 0.000477339 -0.003467803 0.002061567 0.000489858 0.001942263 -0.006983163 -0.000815990 -0.003200325 0.008760663 0.000158646 0.004000084 0.000318136 -0.000819502 0.008217069 -0.001233949 -0.000528646 0.003723584 -0.001737020 -0.001174703 0.003070247 0.004012578 0.000418528 0.000236522 -0.010816217 -0.003671720 0.000685610 -0.005188375 -0.000108373 0.000737443 0.000101172 -0.001337202 0.000923512 -0.000137370 0.001234561 -0.001620692 -0.000722268 0.000044074 -0.000109117 0.001326922 0.000419161 0.001285686 -0.000379843 -0.001381907 -0.001389709 -0.001206234 0.000280782 -0.000139081 0.001392323 -0.000126546 -0.001422890 -0.001160664 -0.000226915 0.001370533 -0.000624399 0.001091938 0.001919984 0.000329534 0.000088383 0.000550778 0.000973119 0.000072351 0.000437490 0.000012923 0.001799345 -0.001608291 -0.002040400 0.000059448 0.000566923 0.001120240 -0.000681525 0.000823715 -0.000458052 -0.001843277 -0.001218354 0.001189201 0.000322887 0.001291975 -0.000999050 0.001281123 0.000514209 0.000511562 0.002153947 0.000909637 0.001326995 -0.001484847 -0.001758395 0.001123519 -0.000741303 0.013662609 0.003433990 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -965.236901094368 -965.236901589194 -0.000000494826 -965.236901588653 0.000000000541 -965.236901595089 -0.000000006436 -965.236901595454 -0.000000000365 -965.236901595405 0.000000000050 -965.236901595485 -0.000000000080 -965.236901595423 0.000000000062 -965.236901595 8 9.612029865423e+02 -5.667403154574e+03 2.033044853287e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245984324 LenY= 4245620112 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) PT97340.800S 2023-01-28T12:47:38.000 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 F O O N 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 -0.159644 -0.031403 -0.179858 0.106774 0.503462 0.083653 -0.531942 -0.556926 -0.577953 -0.143537 0.439804 -0.036729 -0.660272 -0.584962 0.279372 0.936914 -0.753513 -0.069717 -0.611845 0.027364 -0.497379 0.141207 0.139175 0.151531 0.140451 0.142142 0.140779 0.142909 0.140484 0.144969 0.113703 0.125073 0.195087 0.150709 0.150251 0.159691 0.170114 0.154697 0.179238 0.170904 0.165221 -0.00000 -24.68572 -19.19150 -19.13377 -14.31148 -10.32621 -10.26236 -10.25630 -10.22603 -10.21956 -10.20152 -10.20143 -10.20044 -10.19874 -10.19704 -10.18449 -10.18174 -10.18161 -10.16961 -10.16772 -10.16681 -10.16642 -1.22629 -1.13325 -1.05142 -0.95772 -0.87427 -0.83482 -0.82812 -0.78838 -0.77140 -0.75829 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2.08930 2.10943 2.11167 2.11572 2.13361 2.13717 2.14920 2.15493 2.16701 2.18040 2.19139 2.20789 2.22072 2.22498 2.23784 2.26204 2.27082 2.28724 2.30102 2.31838 2.32085 2.34693 2.35162 2.39180 2.40296 2.41998 2.43600 2.44503 2.44879 2.45757 2.47977 2.48433 2.48515 2.50081 2.51159 2.51316 2.51996 2.52229 2.53482 2.53906 2.54251 2.54671 2.54974 2.55280 2.56347 2.57666 2.57988 2.58998 2.60832 2.61327 2.61634 2.62040 2.62712 2.65333 2.66243 2.67076 2.67211 2.69430 2.71148 2.71256 2.72086 2.73089 2.74357 2.75063 2.75920 2.76588 2.78085 2.79315 2.80951 2.83199 2.84325 2.85370 2.86794 2.88387 2.89687 2.90179 2.91452 2.92131 2.93968 2.94812 2.96613 2.98275 2.99625 3.01605 3.03470 3.04596 3.05967 3.06810 3.09677 3.10719 3.12141 3.14494 3.15396 3.16991 3.19132 3.20293 3.20618 3.22754 3.24474 3.25011 3.26860 3.29270 3.30228 3.37317 3.39425 3.41587 3.42796 3.49008 3.54285 3.58013 3.62850 3.63671 3.68161 3.69983 3.76449 3.76871 3.77835 3.77966 3.78128 3.79647 3.80006 3.80855 3.81609 3.81885 3.83447 3.83861 3.85859 3.86911 3.89005 3.90289 3.96705 4.00199 4.02845 4.05944 4.07836 4.14883 4.15968 4.18128 4.24433 4.26303 4.27329 4.36514 4.39920 4.48727 4.59317 4.87154 4.90913 5.08884 5.15567 5.20941 5.30283 5.38257 5.69614 5.90916 6.35347 6.49627 6.78786 23.56434 23.77581 23.81347 23.84065 23.88453 23.91024 23.93829 23.95492 23.96451 23.97473 23.97948 23.99774 24.00668 24.02300 24.10216 24.12011 24.17486 35.73468 49.95042 49.99105 66.82449 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 F O O N 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 -0.165828 -0.054549 -0.179875 0.110740 0.480641 0.068646 -0.527676 -0.556238 -0.570554 -0.141298 0.530356 -0.038225 -0.676269 -0.637024 0.315110 0.884699 -0.740354 -0.087991 -0.600197 0.025569 -0.480524 0.141376 0.140042 0.151947 0.141742 0.142729 0.141430 0.142982 0.141224 0.145056 0.117882 0.127668 0.197915 0.150892 0.151282 0.161655 0.171335 0.154760 0.179761 0.172314 0.166849 -0.00000 -1.64633973e-02 1.62269312e+00 -7.71496085e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0418 4.1245 -1.9609 4.5671 -108.3986 -126.7150 -131.7362 0.9015 5.4786 -2.6264 13.8847 -4.4317 -9.4529 0.9015 5.4786 -2.6264 -27.5205 86.6295 -1.1978 -21.2880 -12.2637 -11.6904 1.8260 -10.5961 -9.4363 8.6724 -5459.4608 -2969.9100 -477.9255 -2.8184 39.0385 -125.0847 -0.0804 11.6924 -18.2917 -1385.3547 -1064.4344 -596.7167 -30.6229 23.0233 5.3494 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -965.2369016 2.343E-9 7.892E-6 10.1708254,-2.8897784,-7.281047,1.5836194,-4.1886752,1.3419215 C01 [X(C17H20F1N1O2)] 0.1656851 -1.6594609 -0.668841 -0.000001543 0.000011271 0.000001490 -0.000009324 -0.000005434 -0.000017596 -0.000006820 -0.000004430 -0.000009659 -0.000014167 -0.000018559 0.000001035 -0.000000773 -0.000003263 0.000003927 -0.000008562 -0.000005199 -0.000002662 0.000002217 0.000010247 0.000001977 0.000001524 0.000001003 0.000000767 0.000003821 -0.000000813 -0.000007374 0.000011168 0.000002055 -0.000001478 -0.000002268 -0.000028151 -0.000002787 -0.000005482 0.000003188 0.000001675 0.000015715 0.000038995 0.000001078 -0.000001292 -0.000010802 0.000000074 -0.000008082 0.000014978 -0.000003663 0.000008582 -0.000010205 -0.000002607 0.000009898 0.000021854 0.000010427 -0.000008588 0.000002658 0.000003781 -0.000007222 -0.000007669 -0.000007743 0.000013097 -0.000009120 0.000032730 0.000001769 0.000008432 -0.000006778 0.000003180 -0.000002803 -0.000002592 0.000003109 -0.000002779 0.000001039 -0.000001732 -0.000001699 -0.000000841 -0.000001382 0.000002639 -0.000001111 0.000000732 0.000000404 -0.000003491 -0.000002523 -0.000001006 -0.000001137 -0.000001554 0.000003507 0.000002576 -0.000002735 -0.000000508 0.000000924 0.000000747 -0.000000667 0.000003957 -0.000002886 -0.000004269 0.000000556 0.000000124 0.000000073 0.000001398 0.000003064 0.000002003 -0.000000231 0.000002979 -0.000000922 0.000000624 0.000003291 0.000002731 -0.000005182 0.000004047 -0.000001064 0.000000386 -0.000001137 0.000002864 0.000000797 0.000001733 -0.000001085 0.000003840 0.000001170 -0.000004036 0.000001697 -0.000000579 -0.000001919 -0.000002349 -0.000003316 -0.000002500 0.000002528 269.18580319999984 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;4;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.384,3.4246,.1497;1.6658,-1.7107,-.4918;2.4232,-1.9756,1.6299;1.1563,2.4149,-.0792;-3.4883,-.9761,-.0539;-2.2124,-.1234,-.0729;-3.1864,-2.4788,-.1895;-4.401,-.5577,-1.2296;-4.2327,-.7512,1.2825;-.9486,-.6603,-.1995;.2027,.1656,-.209;-2.3302,1.2894,.045;.0913,1.5778,-.0892;-1.2247,2.0921,.0352;1.5234,-.3313,-.3288;2.6172,.4989,-.3379;2.3646,1.9041,-.1957;4.0203,-.0294,-.4607;3.5163,2.8755,-.1691;2.113,-2.4539,.5754;2.1462,-3.9101,.2029;-2.6812,-2.7066,-1.1321;-2.5654,-2.8419,.6339;-4.1223,-3.0432,-.1712;-4.6936,.4926,-1.1652;-3.8937,-.7069,-2.1866;-5.3155,-1.1585,-1.229;-4.522,.2933,1.4177;-5.1444,-1.3554,1.3121;-3.6038,-1.0378,2.1296;-.802,-1.7249,-.3007;-3.2967,1.7659,.1463;4.5093,-.0529,.5183;4.0297,-1.0431,-.8615;4.6243,.5977,-1.1191;4.042,2.8926,-1.1299;3.138,3.8749,.0392;4.2507,2.6019,.5947;2.5219,-4.4904,1.0425;2.7831,-4.0544,-.6726;1.1414,-4.2443,-.0653; Gaussian 16 GINC-BELVIS12 APULGAR Optimization tebufloquin CONF5 gas EM64L-G16RevC.01 117 C1[X(C17H20FNO2)] 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 0 269.18580319999984 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;4;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.384,3.4246,.1497;1.6658,-1.7107,-.4918;2.4232,-1.9756,1.6299;1.1563,2.4149,-.0792;-3.4883,-.9761,-.0539;-2.2124,-.1234,-.0729;-3.1864,-2.4788,-.1895;-4.401,-.5577,-1.2296;-4.2327,-.7512,1.2825;-.9486,-.6603,-.1995;.2027,.1656,-.209;-2.3302,1.2894,.045;.0913,1.5778,-.0892;-1.2247,2.0921,.0352;1.5234,-.3313,-.3288;2.6172,.4989,-.3379;2.3646,1.9041,-.1957;4.0203,-.0294,-.4607;3.5163,2.8755,-.1691;2.113,-2.4539,.5754;2.1462,-3.9101,.2029;-2.6812,-2.7066,-1.1321;-2.5654,-2.8419,.6339;-4.1223,-3.0432,-.1712;-4.6936,.4926,-1.1652;-3.8937,-.7069,-2.1866;-5.3155,-1.1585,-1.229;-4.522,.2933,1.4177;-5.1444,-1.3554,1.3121;-3.6038,-1.0378,2.1296;-.802,-1.7249,-.3007;-3.2967,1.7659,.1463;4.5093,-.0529,.5183;4.0297,-1.0431,-.8615;4.6243,.5977,-1.1191;4.042,2.8926,-1.1299;3.138,3.8749,.0392;4.2507,2.6019,.5947;2.5219,-4.4904,1.0425;2.7831,-4.0544,-.6726;1.1414,-4.2443,-.0653; Optimization tebufloquin CONF5 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 19 16 16 14 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 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 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/unknown_mode_of_action/tebufloquin/gaussian/gas/CONF5/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 1 2 2 3 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 15 16 16 17 18 18 18 19 19 19 20 21 21 21 14 15 20 20 13 17 6 7 8 9 10 12 22 23 24 25 26 27 28 29 30 11 31 13 15 14 32 14 16 17 18 19 33 34 35 36 37 38 21 39 40 41 1.3469 1.3962 1.3753 1.1987 1.3547 1.317 1.5348 1.5387 1.5461 1.5462 1.379 1.4226 1.0934 1.0934 1.0931 1.0923 1.0933 1.0941 1.0923 1.0941 1.0933 1.4169 1.0794 1.4216 1.4161 1.3662 1.0823 1.4184 1.3732 1.4347 1.5043 1.507 1.0946 1.09 1.0915 1.0953 1.0887 1.0943 1.5035 1.0876 1.0922 1.0924 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 13 6 6 6 7 7 8 5 5 10 5 5 5 22 22 23 5 5 5 25 25 26 5 5 5 28 28 29 6 6 11 10 10 13 6 6 14 4 4 11 1 1 12 2 2 11 15 15 17 4 4 16 16 16 16 33 33 34 17 17 17 36 36 37 2 2 3 20 20 20 39 39 40 2 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 20 17 7 8 9 8 9 9 10 12 12 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 13 15 15 14 32 32 11 14 14 12 13 13 11 16 16 17 18 18 16 19 19 33 34 35 34 35 35 36 37 38 37 38 38 3 21 21 39 40 41 40 41 41 118.4567 118.7477 112.2312 109.328 109.2771 108.2465 108.2239 109.4944 123.1411 118.8086 118.0503 111.7205 111.6781 109.5523 108.5205 107.6104 107.5902 111.9329 110.7814 110.1445 107.8879 107.7004 108.2599 111.9382 110.1363 110.7727 107.7034 107.8802 108.2771 121.2162 121.1405 117.6424 120.9832 123.6236 115.3926 121.0568 121.2611 117.6821 123.5624 120.3082 116.1273 119.0102 118.424 122.5658 116.8495 121.0159 122.0879 116.8208 122.0816 121.0851 123.379 116.7187 119.902 110.5582 111.3884 111.32 107.7607 107.7318 107.9234 111.1821 109.238 111.349 108.6796 107.1015 109.2231 123.4409 109.7771 126.7819 109.4536 109.8417 109.6841 110.2975 110.1283 107.4107 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 20 20 15 15 17 17 13 13 7 7 8 8 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 12 12 5 5 10 10 6 6 31 31 10 10 15 15 10 10 13 13 6 6 32 32 4 4 11 11 2 2 11 11 15 15 18 18 15 15 15 17 17 17 4 4 4 16 16 16 2 2 2 3 3 3 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 15 15 20 20 13 13 17 17 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 11 16 3 21 11 14 16 19 10 12 10 12 10 12 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 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calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00032 0.00083 0.00218 0.00249 0.00297 0.00372 0.00591 0.00687 0.01334 0.01447 0.01542 0.01592 0.01666 0.01903 0.02088 0.02174 0.02261 0.02288 0.02351 0.02482 0.02789 0.02872 0.03320 0.04501 0.04547 0.04612 0.04618 0.04622 0.04702 0.04781 0.04850 0.05305 0.05490 0.05546 0.05639 0.05672 0.05762 0.05897 0.06027 0.11326 0.11890 0.11895 0.12073 0.12106 0.12252 0.12432 0.12563 0.13143 0.13320 0.13627 0.13889 0.14010 0.14382 0.14593 0.14661 0.14745 0.14758 0.15530 0.15840 0.16850 0.17737 0.18078 0.18361 0.18426 0.19034 0.19489 0.19738 0.20476 0.21314 0.21555 0.21927 0.23046 0.24661 0.25354 0.26259 0.26716 0.27177 0.28914 0.29720 0.30876 0.31608 0.32300 0.32815 0.32944 0.33009 0.33090 0.33097 0.33231 0.33298 0.33365 0.33390 0.33583 0.33705 0.33818 0.34109 0.34111 0.34181 0.34251 0.34528 0.34612 0.34790 0.35207 0.35391 0.36037 0.36855 0.37793 0.40398 0.40795 0.42189 0.43366 0.44119 0.46065 0.48725 0.51459 0.53632 0.56066 0.89184 Angle between quadratic step and forces= 82.79 degrees. 1 2 3 0.00152708 0.00000301 0.00000000 0.00000293 0.00000001 0.00000001 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 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 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 2.54519 2.63849 2.59894 2.26523 2.55992 2.48875 2.90042 2.90776 2.92164 2.92182 2.60589 2.68823 2.06622 2.06631 2.06562 2.06408 2.06612 2.06762 2.06406 2.06760 2.06599 2.67764 2.03975 2.68637 2.67612 2.58183 2.04528 2.68041 2.59505 2.71125 2.84276 2.84780 2.06856 2.05983 2.06270 2.06987 2.05731 2.06788 2.84113 2.05528 2.06396 2.06433 2.06746 2.07254 1.95880 1.90813 1.90724 1.88926 1.88886 1.91104 2.14922 2.07360 2.06037 1.94989 1.94915 1.91205 1.89404 1.87816 1.87780 1.95360 1.93350 1.92238 1.88300 1.87973 1.88949 1.95369 1.92224 1.93335 1.87978 1.88286 1.88979 2.11562 2.11430 2.05325 2.11156 2.15764 2.01398 2.11284 2.11641 2.05394 2.15657 2.09977 2.02680 2.07712 2.06689 2.13918 2.03941 2.11213 2.13084 2.03891 2.13073 2.11333 2.15337 2.03712 2.09268 1.92960 1.94409 1.94290 1.88078 1.88027 1.88362 1.94049 1.90656 1.94341 1.89682 1.86927 1.90630 2.15445 1.91597 2.21276 1.91033 1.91710 1.91435 1.92505 1.92210 1.87467 -1.84450 1.33954 -0.03720 3.10636 0.00870 3.14060 0.00356 -3.13418 0.00130 -3.14049 -2.09519 1.04620 2.09669 -1.04510 -1.06176 1.06327 -3.14129 1.04566 -3.11250 -1.03387 3.11538 -1.04277 1.03585 -1.05141 1.05105 3.14104 3.09315 -1.08757 1.00241 1.03756 3.14002 -1.05318 1.05351 -3.13891 -1.04874 -3.09185 -1.00108 1.08909 -1.03601 1.05475 -3.13826 -3.13887 0.00886 0.00292 -3.13253 3.14016 -0.00046 -0.00162 3.14094 -0.00108 3.13544 3.13458 -0.01209 3.13024 -0.00203 -0.00667 -3.13894 0.03993 3.13859 -3.10648 -0.00782 -3.14147 -0.00161 -0.00082 3.13904 0.01064 -3.12923 -3.13995 0.00337 3.11561 -0.04824 0.01872 3.13805 -0.01702 3.12061 -3.13658 0.00104 -1.76163 0.32905 2.43230 1.35677 -2.83574 -0.73249 -2.00361 0.08967 2.19660 1.14169 -3.04822 -0.94129 3.11923 1.00326 -1.05336 -0.02031 -2.13628 2.09029 0.00001 0.00002 0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 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 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -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 -0.00001 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 -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 -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 -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 -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 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 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 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 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 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 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 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 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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3.11532 -1.04284 1.03579 -1.05142 1.05103 3.14102 3.09319 -1.08755 1.00244 1.03758 3.14003 -1.05317 1.05348 -3.13895 -1.04878 -3.09188 -1.00113 1.08904 -1.03601 1.05474 -3.13827 -3.13895 0.00879 0.00290 -3.13254 3.14024 -0.00038 -0.00160 3.14096 -0.00109 3.13543 3.13455 -0.01211 3.13031 -0.00199 -0.00661 -3.13890 0.03985 3.13857 -3.10656 -0.00783 -3.14148 -0.00161 -0.00082 3.13905 0.01059 -3.12929 -3.13997 0.00333 3.11562 -0.04816 0.01865 3.13806 -0.01691 3.12073 -3.13656 0.00108 -1.76473 0.32614 2.42939 1.35375 -2.83856 -0.73532 -2.00462 0.08879 2.19568 1.14068 -3.04910 -0.94222 3.11398 0.99735 -1.05930 -0.02598 -2.14261 2.08393 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.011585 0.001527 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.469195e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 603 A 582 A 582 916 603 77 77 1707.9613955199 41 41 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 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8.248592 3.779668 4.345772 3.717017 0.000000 5.369024 5.898121 7.488522 6.299932 2.187517 2.763195 2.761931 1.093345 3.485888 3.553120 4.631772 3.377841 5.049665 4.460347 5.739123 6.874885 7.067344 8.128332 8.474280 6.838249 7.242315 2.565310 3.778670 3.093880 1.766937 0.000000 6.193685 7.041747 8.290200 7.481594 2.180043 3.469494 2.712391 1.094135 2.765116 4.514202 5.765784 4.065330 6.165959 5.375777 6.947270 8.152815 8.332462 9.435146 9.767158 7.753489 8.080773 3.057055 3.723973 2.468759 1.765468 1.772620 0.000000 4.610833 6.778667 7.309421 6.243737 2.201251 2.780267 3.471575 2.783387 1.092251 4.036617 4.998513 2.771358 5.020222 4.002393 6.323520 7.354732 7.254096 8.752329 8.590691 7.230471 7.975551 4.346187 3.777894 3.717043 2.596245 3.792916 3.121303 0.000000 6.191999 7.054015 7.599597 7.473271 2.180017 3.468908 2.711278 2.765757 1.094129 4.513718 5.763623 4.064551 6.162778 5.374060 6.942714 8.148859 8.323622 9.428344 9.752107 7.376974 7.804505 3.723898 3.053078 2.468481 3.123384 3.771714 2.554505 1.765487 0.000000 5.362898 5.923972 6.119958 6.281578 2.187438 2.761062 2.762145 3.485737 1.093276 3.552179 4.626773 3.373942 5.041615 4.454572 5.729874 6.866669 7.048621 8.115059 8.443605 6.091253 6.710133 3.778236 2.563319 3.095840 3.792807 4.338576 3.771581 1.766784 1.772752 0.000000 5.201882 2.475152 3.767108 4.584931 2.799697 2.146188 2.503216 3.895957 3.901887 1.079387 2.142890 3.397223 3.427861 3.855063 2.711116 4.078905 4.817406 5.114151 6.311025 3.129845 3.704101 2.277359 2.287094 3.574809 4.561803 3.761938 4.642700 4.567785 4.647011 3.772142 0.000000 2.531757 6.092576 6.993988 4.505660 2.755968 2.189297 4.259379 2.917504 2.915948 3.394087 3.864311 1.082313 3.401355 2.100460 5.277978 6.067428 5.673264 7.558450 6.910001 6.874273 7.864182 4.692104 4.690894 4.889698 2.300561 3.451623 3.810350 2.299154 3.809938 3.447901 4.313832 0.000000 6.852781 3.443021 3.047008 4.205924 8.071083 6.747992 8.099973 9.094173 8.803123 5.538287 4.373036 6.986040 4.748377 6.141139 3.116247 2.148883 2.989879 1.094633 3.167671 3.392730 4.534556 7.840219 7.605464 9.160897 9.371544 8.851872 10.040025 9.082555 9.773505 8.330027 5.628145 8.023712 0.000000 7.091649 2.484069 3.107613 4.563548 7.561613 6.358556 7.388142 8.452709 8.541066 5.036649 4.066032 6.834518 4.793370 6.184055 2.659326 2.155714 3.449868 1.090016 4.012278 2.780098 3.591732 6.919291 6.997653 8.422137 8.862698 8.040534 9.353140 8.950529 9.433293 8.198643 4.911668 7.910885 1.764735 0.000000 6.760282 3.804561 4.361543 4.051009 8.332247 6.953713 8.446007 9.099629 9.275442 5.786594 4.534887 7.085090 4.750725 6.146262 3.332127 2.156021 2.768695 1.091532 2.705313 4.300008 5.311189 8.017977 8.160569 9.521400 9.318626 8.683228 10.094314 9.496419 10.254418 8.996142 5.958887 8.106044 1.765634 1.764052 0.000000 5.600153 5.219532 5.825448 3.107944 8.534074 7.023516 9.054559 9.121321 9.357757 6.196300 4.798357 6.674959 4.291825 5.453064 4.168755 2.896021 2.159542 2.997758 1.095326 5.934175 7.186619 8.749356 8.924836 10.139411 9.059337 8.777730 10.197188 9.305240 10.411479 9.194034 6.743344 7.533534 3.407483 3.944838 2.367697 0.000000 4.545693 5.800650 6.104824 2.464287 8.212722 6.680144 8.967645 8.837070 8.790544 6.109389 4.736631 6.048597 3.817789 4.712854 4.520426 3.436628 2.130117 4.033866 1.088683 6.433655 7.849637 8.862814 8.831595 10.030695 8.615317 8.682837 9.919847 8.567518 9.877968 8.599740 6.855372 6.772305 4.187778 5.078639 3.780322 1.774487 0.000000 5.711839 5.143995 5.036365 3.172475 8.550783 7.045843 9.040943 9.389535 9.147967 6.189124 4.792436 6.732990 4.337899 5.527476 4.110343 2.821445 2.160816 2.844456 1.094276 5.489246 6.854874 8.900142 8.723286 10.127223 9.356655 9.220392 10.439253 9.108610 10.219770 8.791871 6.712114 7.606779 2.668463 3.931292 2.663348 1.761280 1.779649 0.000000 8.871359 3.288472 2.584339 7.127807 7.048091 6.536706 6.176491 8.279830 7.724267 5.315660 5.350077 7.612094 6.634071 7.640780 4.491719 5.177604 6.515101 4.940120 7.530808 2.128957 1.087607 5.914689 5.363285 6.907508 9.042605 8.118054 8.814016 8.522967 8.286959 7.115288 4.527711 8.590694 4.890356 4.216923 5.914421 7.844620 8.447678 7.313656 0.000000 8.601012 2.602752 3.122867 6.697037 7.013558 6.384954 6.192787 8.009303 7.997224 5.066455 4.968114 7.430832 6.269575 7.371822 3.945452 4.568629 5.992159 4.216149 6.986780 2.137293 1.092199 5.646816 5.637670 6.997078 8.764711 7.620928 8.618800 8.754226 8.606375 7.599066 4.291577 8.456385 4.517756 3.264632 5.023047 7.074941 7.969065 6.932987 1.788834 0.000000 8.076943 2.622294 3.108687 6.659244 5.667056 5.313187 4.675643 6.757554 6.549755 4.151008 4.511044 6.533461 5.916077 6.764569 3.940459 4.975031 6.270252 5.119584 7.506248 2.135452 1.092398 4.256123 4.024352 5.400024 7.595767 6.508869 7.250359 7.406957 7.053673 6.133256 3.190504 7.474201 5.408516 4.384586 6.056912 7.777068 8.361755 7.548167 1.787156 1.760749 0.000000 C17H20FNO2 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 0 269.18580319999984 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;4;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0588,-3.5734,.3806;-1.5236,1.7603,-.6029;-2.2611,2.2225,1.4918;-1.3817,-2.3603,.0682;3.5441,.604,-.0766;2.1979,-.1328,-.0537;3.3764,2.116,-.3074;4.4198,.0345,-1.2164;4.2617,.3982,1.2774;.9868,.5044,-.2241;-.2329,-.2161,-.1922;2.1901,-1.5403,.1522;-.2469,-1.6224,.0155;1.0181,-2.2417,.1826;-1.5041,.3866,-.3538;-2.6669,-.3431,-.3208;-2.5398,-1.7535,-.0899;-4.0175,.2979,-.488;-3.773,-2.6163,-.0131;-1.9067,2.6051,.4125;-1.8101,4.0325,-.0496;2.8962,2.3282,-1.2665;2.7874,2.583,.4867;4.3585,2.5959,-.316;4.6183,-1.0315,-1.0847;3.9306,.1678,-2.1851;5.3838,.5513,-1.2452;4.4571,-.6573,1.4794;5.2231,.9205,1.2774;3.658,.7912,2.0998;.9351,1.5693,-.392;3.1105,-2.0927,.2911;-4.5055,.4252,.4835;-3.9362,1.2815,-.9507;-4.6725,-.3135,-1.1114;-4.2951,-2.6469,-.9755;-3.4849,-3.6301,.2597;-4.4826,-2.2321,.726;-2.1356,4.6947,.7494;-2.4291,4.1774,-.9377;-.7788,4.2597,-.3294; 0.4006744 0.2411518 0.1617002 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= 582 RedAO= T EigKep= 1.17D-06 NBF= 582 NBsUse= 577 1.00D-06 EigRej= 6.70D-07 NBFU= 577 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= 602 602 602 602 602 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -965.236901595458 -965.236901595 1 9.612029863106e+02 -5.667403153618e+03 2.033044852562e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245984324 LenY= 4245620112 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= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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. 12681 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= 790000000 NMat= 123 IRICut= 307 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 77.36% of shell-pairs survive, threshold= 0.20 IRatSp=77. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 3.85D-14 1.00D-09 XBig12= 3.61D+02 1.21D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 3.85D-14 1.00D-09 XBig12= 9.87D+01 3.19D+00. 123 vectors produced by pass 2 Test12= 3.85D-14 1.00D-09 XBig12= 7.97D-01 1.36D-01. 123 vectors produced by pass 3 Test12= 3.85D-14 1.00D-09 XBig12= 3.30D-03 4.97D-03. 123 vectors produced by pass 4 Test12= 3.85D-14 1.00D-09 XBig12= 7.40D-06 1.77D-04. 104 vectors produced by pass 5 Test12= 3.85D-14 1.00D-09 XBig12= 9.60D-09 6.74D-06. 37 vectors produced by pass 6 Test12= 3.85D-14 1.00D-09 XBig12= 1.02D-11 2.47D-07. 3 vectors produced by pass 7 Test12= 3.85D-14 1.00D-09 XBig12= 1.16D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.10D-14 Solved reduced A of dimension 759 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.603 11.414 226.276 3.031 -5.334 144.386 425.675 8.841 344.969 3.876 -17.212 236.369 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT86684.600S 2023-01-28T13:48:05.000 -24.68572 -19.19150 -19.13377 -14.31148 -10.32621 -10.26236 -10.25630 -10.22603 -10.21956 -10.20152 -10.20143 -10.20044 -10.19874 -10.19704 -10.18449 -10.18174 -10.18161 -10.16961 -10.16772 -10.16681 -10.16642 -1.22629 -1.13325 -1.05142 -0.95772 -0.87427 -0.83482 -0.82812 -0.78838 -0.77140 -0.75829 -0.71959 -0.71381 -0.69543 -0.69519 -0.65949 -0.63917 -0.62475 -0.58147 -0.57207 -0.54995 -0.52192 -0.51655 -0.51161 -0.50075 -0.49353 -0.48521 -0.47437 -0.47239 -0.45263 -0.45092 -0.44528 -0.43583 -0.43257 -0.42955 -0.41760 -0.41602 -0.41515 -0.40657 -0.40391 -0.39829 -0.39548 -0.39153 -0.38750 -0.38567 -0.37672 -0.37387 -0.35090 -0.34508 -0.33666 -0.33031 -0.32888 -0.30602 -0.29551 -0.26575 -0.25272 -0.23427 -0.06042 -0.03317 -0.01942 -0.01207 0.00057 0.00697 0.01179 0.02134 0.02268 0.02471 0.03077 0.03677 0.03807 0.04506 0.04661 0.04818 0.05204 0.05538 0.05769 0.06098 0.06185 0.06760 0.07416 0.07569 0.07869 0.08385 0.08478 0.08869 0.08952 0.09798 0.10018 0.10279 0.10623 0.11046 0.11575 0.12442 0.12565 0.12742 0.13005 0.13126 0.13382 0.14000 0.14189 0.14992 0.15462 0.15869 0.15988 0.16146 0.16847 0.17000 0.17153 0.17504 0.17639 0.18007 0.18485 0.18796 0.19191 0.19380 0.19629 0.19807 0.20358 0.20862 0.20931 0.21042 0.21481 0.21982 0.22206 0.22482 0.22774 0.23067 0.23364 0.23558 0.23877 0.24228 0.24564 0.24663 0.24833 0.25592 0.25689 0.25929 0.26668 0.26804 0.26867 0.27237 0.27694 0.27903 0.28399 0.28482 0.28589 0.29016 0.29384 0.29811 0.30098 0.30462 0.30910 0.31661 0.31958 0.32148 0.32495 0.32832 0.33329 0.33794 0.34270 0.34810 0.35127 0.35844 0.36653 0.36977 0.37444 0.38048 0.38246 0.38984 0.39427 0.40271 0.40552 0.41290 0.41655 0.41955 0.42585 0.42777 0.43844 0.44807 0.45657 0.45849 0.46312 0.47225 0.47739 0.48220 0.49125 0.50650 0.50903 0.51378 0.52355 0.52734 0.53501 0.53787 0.54544 0.54619 0.55150 0.55204 0.57561 0.58063 0.59009 0.59069 0.60226 0.60591 0.61119 0.61184 0.61482 0.62068 0.62416 0.63326 0.63637 0.64149 0.64543 0.65073 0.65695 0.66020 0.66433 0.66788 0.67157 0.67779 0.68202 0.68503 0.68918 0.69719 0.70095 0.70285 0.70731 0.71696 0.71966 0.72460 0.73106 0.73194 0.73635 0.74105 0.75353 0.75552 0.75857 0.76899 0.77652 0.78130 0.78395 0.79203 0.79710 0.81947 0.82604 0.84642 0.85076 0.87031 0.88112 0.89754 0.90014 0.90551 0.92360 0.92819 0.93899 0.94533 0.95549 0.95774 0.97133 0.97773 0.97916 0.99188 0.99881 1.00746 1.01601 1.02414 1.03309 1.03940 1.05410 1.06391 1.07074 1.07884 1.09642 1.09888 1.10577 1.11975 1.12559 1.13175 1.15262 1.15779 1.17158 1.18268 1.18755 1.19554 1.20948 1.22183 1.23033 1.23983 1.24237 1.25206 1.28438 1.29571 1.32481 1.32613 1.33517 1.35708 1.36494 1.39955 1.40457 1.42046 1.42748 1.42917 1.43316 1.44039 1.44675 1.45385 1.45483 1.46488 1.46931 1.47218 1.48043 1.49030 1.49652 1.49984 1.50211 1.51375 1.52068 1.53118 1.53286 1.54410 1.54995 1.55295 1.56271 1.56403 1.56937 1.57139 1.57803 1.59907 1.60533 1.60837 1.61872 1.62280 1.63167 1.63596 1.64275 1.64821 1.65362 1.65638 1.66684 1.68369 1.69009 1.69204 1.69358 1.69826 1.71737 1.72516 1.73355 1.74452 1.75356 1.76400 1.77167 1.78443 1.78589 1.79032 1.80273 1.81341 1.82402 1.83065 1.83659 1.85287 1.86729 1.87342 1.88018 1.89319 1.90088 1.91215 1.92943 1.94380 1.94588 1.95371 1.97833 1.98670 1.99025 1.99884 2.01723 2.02276 2.03482 2.04858 2.07286 2.08116 2.08930 2.10943 2.11167 2.11572 2.13361 2.13717 2.14920 2.15493 2.16701 2.18040 2.19139 2.20789 2.22072 2.22498 2.23784 2.26204 2.27082 2.28724 2.30102 2.31838 2.32085 2.34693 2.35162 2.39180 2.40296 2.41998 2.43600 2.44503 2.44879 2.45757 2.47977 2.48433 2.48515 2.50081 2.51159 2.51316 2.51996 2.52229 2.53482 2.53906 2.54251 2.54671 2.54974 2.55280 2.56347 2.57666 2.57988 2.58998 2.60832 2.61327 2.61634 2.62040 2.62712 2.65333 2.66243 2.67076 2.67211 2.69430 2.71148 2.71256 2.72086 2.73089 2.74357 2.75063 2.75920 2.76588 2.78085 2.79315 2.80951 2.83199 2.84325 2.85370 2.86794 2.88387 2.89687 2.90179 2.91452 2.92131 2.93968 2.94812 2.96613 2.98275 2.99625 3.01605 3.03470 3.04596 3.05967 3.06810 3.09677 3.10719 3.12141 3.14494 3.15396 3.16991 3.19132 3.20293 3.20618 3.22754 3.24474 3.25011 3.26860 3.29270 3.30228 3.37317 3.39425 3.41587 3.42796 3.49008 3.54285 3.58013 3.62850 3.63671 3.68161 3.69983 3.76449 3.76871 3.77835 3.77966 3.78128 3.79647 3.80006 3.80855 3.81609 3.81885 3.83447 3.83861 3.85859 3.86911 3.89005 3.90289 3.96705 4.00199 4.02845 4.05944 4.07836 4.14883 4.15968 4.18128 4.24433 4.26303 4.27329 4.36514 4.39920 4.48727 4.59317 4.87154 4.90913 5.08884 5.15567 5.20941 5.30283 5.38257 5.69614 5.90916 6.35347 6.49627 6.78786 23.56434 23.77581 23.81347 23.84065 23.88453 23.91024 23.93829 23.95492 23.96451 23.97473 23.97948 23.99774 24.00668 24.02300 24.10216 24.12011 24.17486 35.73468 49.95042 49.99105 66.82449 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 F O O N 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 -0.165828 -0.054549 -0.179875 0.110740 0.480641 0.068646 -0.527676 -0.556238 -0.570554 -0.141298 0.530356 -0.038225 -0.676269 -0.637024 0.315110 0.884699 -0.740354 -0.087991 -0.600197 0.025569 -0.480524 0.141376 0.140042 0.151947 0.141742 0.142729 0.141430 0.142982 0.141224 0.145056 0.117882 0.127668 0.197915 0.150892 0.151282 0.161655 0.171335 0.154760 0.179761 0.172314 0.166849 -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 F O O N C C C C C C C C C C C C C C C C C -0.165828 -0.054549 -0.179875 0.110740 0.480641 0.068646 -0.094311 -0.130337 -0.141292 -0.023415 0.530356 0.089443 -0.676269 -0.637024 0.315110 0.884699 -0.740354 0.412099 -0.112448 0.025569 0.038400 -0.00000 -1.64636490e-02 1.62269349e+00 -7.71495863e-01 2.99602553e+02 1.14144824e+01 2.26276039e+02 3.03076858e+00 -5.33432023e+00 1.44386444e+02 -1.7229 -0.6614 0.0001 0.0007 0.0008 2.5007 28.7520 38.0997 43.4490 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.7510 38.0990 43.4490 52.4967 81.9441 84.3454 97.7952 123.7264 136.7651 146.8342 176.7959 191.4277 230.4364 236.8784 237.6304 253.9920 279.0349 292.6691 314.3122 327.5542 333.1349 345.4764 349.4087 362.0779 386.8554 391.0394 434.4906 452.2233 494.5647 513.3747 536.7489 546.6521 569.4513 578.0269 594.5240 618.0572 662.3652 673.7907 689.5327 731.0913 741.1243 802.4711 822.9064 867.0101 884.2353 892.2567 902.6914 933.2451 939.7567 947.2183 971.2488 980.5690 1019.0146 1024.9433 1037.6589 1046.3549 1054.5513 1062.7564 1066.8373 1083.8390 1116.5091 1124.3650 1205.1424 1224.2181 1224.7058 1228.6064 1255.3608 1268.2743 1295.5037 1335.3427 1372.4711 1398.8630 1402.4715 1405.7313 1407.9796 1413.8511 1419.4218 1437.8754 1444.7150 1459.3796 1470.3477 1474.8804 1475.2818 1484.8929 1485.6989 1489.6056 1494.6784 1495.1789 1508.0883 1509.2746 1514.6243 1525.6683 1529.4701 1594.1969 1648.9933 1668.8114 1825.2638 3019.8571 3020.3789 3020.8949 3027.2601 3031.8049 3048.9376 3069.8874 3084.2528 3084.7727 3089.5857 3090.3874 3092.5367 3096.8053 3099.6116 3110.3110 3120.1015 3137.0139 3158.9346 3196.7556 3224.6345 5.9912 3.0724 4.0505 1.8265 4.1361 1.4600 3.2168 1.4595 2.8872 2.5056 1.4464 2.7758 4.6515 4.2446 1.1120 3.4120 1.3174 2.5660 2.6922 3.7494 2.6814 3.2602 1.2019 3.2438 3.0941 2.9969 3.6809 3.7413 3.8204 4.0386 5.4158 5.4763 3.7947 4.0484 3.3212 5.0222 4.5610 4.2662 3.3369 5.6960 6.0275 5.7101 3.2257 4.6190 2.3243 2.2972 1.5115 1.7704 2.6756 2.1472 1.1991 3.8485 1.6433 2.0175 1.4481 1.4518 1.3810 1.7571 1.6665 2.7002 2.8472 1.8299 3.9267 3.9045 3.1132 2.5760 2.7497 2.5615 2.2275 5.8362 4.1048 1.3813 1.3418 1.1981 1.3915 2.4451 1.4180 1.3363 3.6617 1.9105 1.0486 1.0919 1.2242 1.3024 1.0475 1.0442 1.2366 1.0695 1.1099 1.0598 1.0490 1.8960 1.3402 6.9849 8.3329 7.5087 11.6740 1.0345 1.0349 1.0403 1.0359 1.0413 1.0364 1.0984 1.1020 1.1020 1.1025 1.0951 1.1010 1.1019 1.1012 1.0999 1.1007 1.0992 1.1035 1.0902 1.0889 0.0029 0.0026 0.0045 0.0030 0.0164 0.0061 0.0181 0.0132 0.0318 0.0318 0.0266 0.0599 0.1455 0.1403 0.0370 0.1297 0.0604 0.1295 0.1567 0.2370 0.1753 0.2293 0.0865 0.2506 0.2728 0.2700 0.4094 0.4508 0.5506 0.6271 0.9193 0.9642 0.7250 0.7970 0.6916 1.1303 1.1790 1.1411 0.9348 1.7938 1.9506 2.1665 1.2870 2.0457 1.0707 1.0775 0.7257 0.9085 1.3922 1.1351 0.6664 2.1802 1.0053 1.2487 0.9187 0.9365 0.9049 1.1693 1.1175 1.8689 2.0912 1.3630 3.3601 3.4477 2.7512 2.2910 2.5531 2.4276 2.2027 6.1315 4.5556 1.5925 1.5550 1.3949 1.6253 2.8798 1.6832 1.6278 4.5029 2.3973 1.3357 1.3994 1.5698 1.6919 1.3623 1.3651 1.6277 1.4087 1.4873 1.4224 1.4179 2.6003 1.8472 10.4592 13.3501 12.3206 22.9150 5.5587 5.5625 5.5933 5.5935 5.6396 5.6763 6.0988 6.1762 6.1783 6.2005 6.1622 6.2041 6.2259 6.2333 6.2691 6.3135 6.3735 6.4879 6.5640 6.6712 0.7295 0.2317 0.5129 2.2302 1.1379 0.7186 0.7342 0.5589 1.7805 1.0969 0.1870 0.4107 1.0319 0.4218 0.3797 0.3104 0.1429 1.8552 0.3929 1.1716 0.7975 0.4112 0.0755 1.3847 0.5947 0.1638 2.5614 0.7693 2.9011 0.9600 0.9853 4.4748 15.7530 0.9283 3.0989 3.3635 2.2488 8.3149 5.7149 4.8427 2.1067 1.2766 6.5742 17.7453 25.6519 3.4001 6.4754 1.7388 6.2141 6.4115 0.2290 52.0872 18.9931 144.9726 1.3228 3.9638 0.0452 3.4087 4.7251 74.5936 44.5615 11.2792 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oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/tebufloquin/gaus #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction tebufloquin CONF5 gas Redundant internal coordinates found in file. 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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 603 A 582 A 582 916 603 77 77 1707.9613955199 41 41 41 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 -0.0429823706 0.000000 6.007001 0.000000 6.771111 2.268334 0.000000 2.743202 4.177303 4.878728 0.000000 4.882243 5.224576 6.227342 5.750826 0.000000 3.650196 4.211278 5.274288 4.217858 1.534836 0.000000 6.181761 4.921843 5.918623 6.543606 1.538722 2.551559 0.000000 5.183022 6.219272 7.533663 6.406487 1.546066 2.513328 2.499544 0.000000 5.180368 6.233856 6.776471 6.396859 1.546159 2.512613 2.499263 2.525152 0.000000 4.122928 2.832540 4.055243 3.728489 2.563493 1.378978 2.883533 3.604305 3.604236 0.000000 3.642461 2.396033 3.591154 2.446462 3.866737 2.436113 4.298761 4.770669 4.768474 1.416946 0.000000 2.337832 5.025559 5.980492 3.665737 2.546303 1.422552 3.871356 3.053630 3.052077 2.402118 2.782632 0.000000 2.375835 3.668073 4.584639 1.354652 4.397416 2.863701 5.216196 5.103081 5.099288 2.470309 1.421563 2.442280 0.000000 1.346859 4.805610 5.691772 2.405473 3.813959 2.428083 4.979180 4.325547 4.323050 2.776232 2.410106 1.366244 1.418412 0.000000 4.773797 1.396230 2.711033 2.781830 5.060517 3.750268 5.178114 5.996755 5.992127 2.497087 1.416143 4.197206 2.398509 3.682067 0.000000 4.980695 2.410641 3.167456 2.423234 6.287613 4.876684 6.524583 7.153103 7.149125 3.752009 2.440775 5.024757 2.757891 4.175852 1.373241 0.000000 4.059976 3.693542 4.288071 1.316992 6.524737 5.007370 7.072653 7.273405 7.263599 4.189616 2.774146 4.740949 2.299055 3.601605 2.392110 1.434732 0.000000 6.442833 2.893335 3.272444 3.784561 7.579030 6.245430 7.616371 8.472833 8.465962 5.015561 3.830850 6.505695 4.261263 5.679545 2.518565 1.504322 2.559324 0.000000 4.941323 4.955996 5.288131 2.406274 7.994625 6.466873 8.578779 8.694609 8.678037 5.695472 4.280786 6.061649 3.663548 4.809662 3.779041 2.546603 1.506988 2.962745 0.000000 6.853331 1.375302 1.198706 5.004917 5.827095 4.955869 5.354340 7.020401 6.608141 3.631898 3.335650 5.834033 4.558900 5.665599 2.381360 3.131725 4.432833 3.254170 5.561185 0.000000 8.140291 2.356084 2.419818 6.408224 6.357871 5.780383 5.535241 7.493778 7.199662 4.505632 4.534165 6.862820 5.867278 6.886115 3.671332 4.467001 5.831934 4.360336 6.932594 1.503463 0.000000 6.396641 4.505293 5.849529 6.485644 2.192816 2.831005 1.093394 2.754053 3.472880 2.838784 4.173548 4.180468 5.208592 5.148917 4.895443 6.243288 6.898856 7.247598 8.396201 5.095443 5.151155 0.000000 6.395312 4.522111 5.160202 6.480214 2.192324 2.831063 1.093442 3.472763 2.751700 2.840450 4.173515 4.179723 5.207138 5.147915 4.893669 6.242165 6.893250 7.244271 8.385769 4.694781 4.850324 1.775009 0.000000 7.030890 5.948120 6.872164 7.593545 2.165240 3.490383 1.093077 2.715746 2.716307 3.968801 5.385502 4.693543 6.254103 5.899997 6.265206 7.615447 8.158131 8.687267 9.663313 6.307430 6.339231 1.764513 1.764324 0.000000 4.612893 6.763858 8.034477 6.252642 2.201113 2.780138 3.471779 1.092264 2.783995 4.035757 4.999546 2.772189 5.022995 4.004075 6.326889 7.357483 7.262927 8.757939 8.606611 7.618535 8.248592 3.779668 4.345772 3.717017 0.000000 5.369024 5.898121 7.488522 6.299932 2.187517 2.763195 2.761931 1.093345 3.485888 3.553120 4.631772 3.377841 5.049665 4.460347 5.739123 6.874885 7.067344 8.128332 8.474280 6.838249 7.242315 2.565310 3.778670 3.093880 1.766937 0.000000 6.193685 7.041747 8.290200 7.481594 2.180043 3.469494 2.712391 1.094135 2.765116 4.514202 5.765784 4.065330 6.165959 5.375777 6.947270 8.152815 8.332462 9.435146 9.767158 7.753489 8.080773 3.057055 3.723973 2.468759 1.765468 1.772620 0.000000 4.610833 6.778667 7.309421 6.243737 2.201251 2.780267 3.471575 2.783387 1.092251 4.036617 4.998513 2.771358 5.020222 4.002393 6.323520 7.354732 7.254096 8.752329 8.590691 7.230471 7.975551 4.346187 3.777894 3.717043 2.596245 3.792916 3.121303 0.000000 6.191999 7.054015 7.599597 7.473271 2.180017 3.468908 2.711278 2.765757 1.094129 4.513718 5.763623 4.064551 6.162778 5.374060 6.942714 8.148859 8.323622 9.428344 9.752107 7.376974 7.804505 3.723898 3.053078 2.468481 3.123384 3.771714 2.554505 1.765487 0.000000 5.362898 5.923972 6.119958 6.281578 2.187438 2.761062 2.762145 3.485737 1.093276 3.552179 4.626773 3.373942 5.041615 4.454572 5.729874 6.866669 7.048621 8.115059 8.443605 6.091253 6.710133 3.778236 2.563319 3.095840 3.792807 4.338576 3.771581 1.766784 1.772752 0.000000 5.201882 2.475152 3.767108 4.584931 2.799697 2.146188 2.503216 3.895957 3.901887 1.079387 2.142890 3.397223 3.427861 3.855063 2.711116 4.078905 4.817406 5.114151 6.311025 3.129845 3.704101 2.277359 2.287094 3.574809 4.561803 3.761938 4.642700 4.567785 4.647011 3.772142 0.000000 2.531757 6.092576 6.993988 4.505660 2.755968 2.189297 4.259379 2.917504 2.915948 3.394087 3.864311 1.082313 3.401355 2.100460 5.277978 6.067428 5.673264 7.558450 6.910001 6.874273 7.864182 4.692104 4.690894 4.889698 2.300561 3.451623 3.810350 2.299154 3.809938 3.447901 4.313832 0.000000 6.852781 3.443021 3.047008 4.205924 8.071083 6.747992 8.099973 9.094173 8.803123 5.538287 4.373036 6.986040 4.748377 6.141139 3.116247 2.148883 2.989879 1.094633 3.167671 3.392730 4.534556 7.840219 7.605464 9.160897 9.371544 8.851872 10.040025 9.082555 9.773505 8.330027 5.628145 8.023712 0.000000 7.091649 2.484069 3.107613 4.563548 7.561613 6.358556 7.388142 8.452709 8.541066 5.036649 4.066032 6.834518 4.793370 6.184055 2.659326 2.155714 3.449868 1.090016 4.012278 2.780098 3.591732 6.919291 6.997653 8.422137 8.862698 8.040534 9.353140 8.950529 9.433293 8.198643 4.911668 7.910885 1.764735 0.000000 6.760282 3.804561 4.361543 4.051009 8.332247 6.953713 8.446007 9.099629 9.275442 5.786594 4.534887 7.085090 4.750725 6.146262 3.332127 2.156021 2.768695 1.091532 2.705313 4.300008 5.311189 8.017977 8.160569 9.521400 9.318626 8.683228 10.094314 9.496419 10.254418 8.996142 5.958887 8.106044 1.765634 1.764052 0.000000 5.600153 5.219532 5.825448 3.107944 8.534074 7.023516 9.054559 9.121321 9.357757 6.196300 4.798357 6.674959 4.291825 5.453064 4.168755 2.896021 2.159542 2.997758 1.095326 5.934175 7.186619 8.749356 8.924836 10.139411 9.059337 8.777730 10.197188 9.305240 10.411479 9.194034 6.743344 7.533534 3.407483 3.944838 2.367697 0.000000 4.545693 5.800650 6.104824 2.464287 8.212722 6.680144 8.967645 8.837070 8.790544 6.109389 4.736631 6.048597 3.817789 4.712854 4.520426 3.436628 2.130117 4.033866 1.088683 6.433655 7.849637 8.862814 8.831595 10.030695 8.615317 8.682837 9.919847 8.567518 9.877968 8.599740 6.855372 6.772305 4.187778 5.078639 3.780322 1.774487 0.000000 5.711839 5.143995 5.036365 3.172475 8.550783 7.045843 9.040943 9.389535 9.147967 6.189124 4.792436 6.732990 4.337899 5.527476 4.110343 2.821445 2.160816 2.844456 1.094276 5.489246 6.854874 8.900142 8.723286 10.127223 9.356655 9.220392 10.439253 9.108610 10.219770 8.791871 6.712114 7.606779 2.668463 3.931292 2.663348 1.761280 1.779649 0.000000 8.871359 3.288472 2.584339 7.127807 7.048091 6.536706 6.176491 8.279830 7.724267 5.315660 5.350077 7.612094 6.634071 7.640780 4.491719 5.177604 6.515101 4.940120 7.530808 2.128957 1.087607 5.914689 5.363285 6.907508 9.042605 8.118054 8.814016 8.522967 8.286959 7.115288 4.527711 8.590694 4.890356 4.216923 5.914421 7.844620 8.447678 7.313656 0.000000 8.601012 2.602752 3.122867 6.697037 7.013558 6.384954 6.192787 8.009303 7.997224 5.066455 4.968114 7.430832 6.269575 7.371822 3.945452 4.568629 5.992159 4.216149 6.986780 2.137293 1.092199 5.646816 5.637670 6.997078 8.764711 7.620928 8.618800 8.754226 8.606375 7.599066 4.291577 8.456385 4.517756 3.264632 5.023047 7.074941 7.969065 6.932987 1.788834 0.000000 8.076943 2.622294 3.108687 6.659244 5.667056 5.313187 4.675643 6.757554 6.549755 4.151008 4.511044 6.533461 5.916077 6.764569 3.940459 4.975031 6.270252 5.119584 7.506248 2.135452 1.092398 4.256123 4.024352 5.400024 7.595767 6.508869 7.250359 7.406957 7.053673 6.133256 3.190504 7.474201 5.408516 4.384586 6.056912 7.777068 8.361755 7.548167 1.787156 1.760749 0.000000 C17H20FNO2 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 0 269.18580319999984 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;4;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0588,-3.5734,.3806;-1.5236,1.7603,-.6029;-2.2611,2.2225,1.4918;-1.3817,-2.3603,.0682;3.5441,.604,-.0766;2.1979,-.1328,-.0537;3.3764,2.116,-.3074;4.4198,.0345,-1.2164;4.2617,.3982,1.2774;.9868,.5044,-.2241;-.2329,-.2161,-.1922;2.1901,-1.5403,.1522;-.2469,-1.6224,.0155;1.0181,-2.2417,.1826;-1.5041,.3866,-.3538;-2.6669,-.3431,-.3208;-2.5398,-1.7535,-.0899;-4.0175,.2979,-.488;-3.773,-2.6163,-.0131;-1.9067,2.6051,.4125;-1.8101,4.0325,-.0496;2.8962,2.3282,-1.2665;2.7874,2.583,.4867;4.3585,2.5959,-.316;4.6183,-1.0315,-1.0847;3.9306,.1678,-2.1851;5.3838,.5513,-1.2452;4.4571,-.6573,1.4794;5.2231,.9205,1.2774;3.658,.7912,2.0998;.9351,1.5693,-.392;3.1105,-2.0927,.2911;-4.5055,.4252,.4835;-3.9362,1.2815,-.9507;-4.6725,-.3135,-1.1114;-4.2951,-2.6469,-.9755;-3.4849,-3.6301,.2597;-4.4826,-2.2321,.726;-2.1356,4.6947,.7494;-2.4291,4.1774,-.9377;-.7788,4.2597,-.3294; 0.4006744 0.2411518 0.1617002 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= 582 RedAO= T EigKep= 1.17D-06 NBF= 582 NBsUse= 577 1.00D-06 EigRej= 6.70D-07 NBFU= 577 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= 602 602 602 602 602 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -965.236901595491 -965.236901595 1 9.612029867119e+02 -5.667403154077e+03 2.033044852620e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245984324 LenY= 4245620112 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. PT790.100S 2023-01-28T13:48:41.000 -24.68572 -19.19150 -19.13377 -14.31148 -10.32621 -10.26236 -10.25630 -10.22603 -10.21956 -10.20152 -10.20143 -10.20044 -10.19874 -10.19704 -10.18449 -10.18174 -10.18161 -10.16961 -10.16772 -10.16681 -10.16642 -1.22629 -1.13325 -1.05142 -0.95772 -0.87427 -0.83482 -0.82812 -0.78838 -0.77140 -0.75829 -0.71959 -0.71381 -0.69543 -0.69519 -0.65949 -0.63917 -0.62475 -0.58147 -0.57207 -0.54995 -0.52192 -0.51655 -0.51161 -0.50075 -0.49353 -0.48521 -0.47437 -0.47239 -0.45263 -0.45092 -0.44528 -0.43583 -0.43257 -0.42955 -0.41760 -0.41602 -0.41515 -0.40657 -0.40391 -0.39829 -0.39548 -0.39153 -0.38750 -0.38567 -0.37672 -0.37387 -0.35090 -0.34508 -0.33666 -0.33031 -0.32888 -0.30602 -0.29551 -0.26575 -0.25272 -0.23427 -0.06042 -0.03317 -0.01942 -0.01207 0.00057 0.00697 0.01179 0.02134 0.02268 0.02471 0.03077 0.03677 0.03807 0.04506 0.04661 0.04818 0.05204 0.05538 0.05769 0.06098 0.06185 0.06760 0.07416 0.07569 0.07869 0.08385 0.08478 0.08869 0.08952 0.09798 0.10018 0.10279 0.10623 0.11046 0.11575 0.12442 0.12565 0.12742 0.13005 0.13126 0.13382 0.14000 0.14189 0.14992 0.15462 0.15869 0.15988 0.16146 0.16847 0.17000 0.17153 0.17504 0.17639 0.18007 0.18485 0.18796 0.19191 0.19380 0.19629 0.19807 0.20358 0.20862 0.20931 0.21042 0.21481 0.21982 0.22206 0.22482 0.22774 0.23067 0.23364 0.23558 0.23877 0.24228 0.24564 0.24663 0.24833 0.25592 0.25689 0.25929 0.26668 0.26804 0.26867 0.27237 0.27694 0.27903 0.28399 0.28482 0.28589 0.29016 0.29384 0.29811 0.30098 0.30462 0.30910 0.31661 0.31958 0.32148 0.32495 0.32832 0.33329 0.33794 0.34270 0.34810 0.35127 0.35844 0.36653 0.36977 0.37444 0.38048 0.38246 0.38984 0.39427 0.40271 0.40552 0.41290 0.41655 0.41955 0.42585 0.42777 0.43844 0.44807 0.45657 0.45849 0.46312 0.47225 0.47739 0.48220 0.49125 0.50650 0.50903 0.51378 0.52355 0.52734 0.53501 0.53787 0.54544 0.54619 0.55150 0.55204 0.57561 0.58063 0.59009 0.59069 0.60226 0.60591 0.61119 0.61184 0.61482 0.62068 0.62416 0.63326 0.63637 0.64149 0.64543 0.65073 0.65695 0.66020 0.66433 0.66788 0.67157 0.67779 0.68202 0.68503 0.68918 0.69719 0.70095 0.70285 0.70731 0.71696 0.71966 0.72460 0.73106 0.73194 0.73635 0.74105 0.75353 0.75552 0.75857 0.76899 0.77652 0.78130 0.78395 0.79203 0.79710 0.81947 0.82604 0.84642 0.85076 0.87031 0.88112 0.89754 0.90014 0.90551 0.92360 0.92819 0.93899 0.94533 0.95549 0.95774 0.97133 0.97773 0.97916 0.99188 0.99881 1.00746 1.01601 1.02414 1.03309 1.03940 1.05410 1.06391 1.07074 1.07884 1.09642 1.09888 1.10577 1.11975 1.12559 1.13175 1.15262 1.15779 1.17158 1.18268 1.18755 1.19554 1.20948 1.22183 1.23033 1.23983 1.24237 1.25206 1.28438 1.29571 1.32481 1.32613 1.33517 1.35708 1.36494 1.39955 1.40457 1.42046 1.42748 1.42917 1.43316 1.44039 1.44675 1.45385 1.45483 1.46488 1.46931 1.47218 1.48043 1.49030 1.49652 1.49984 1.50211 1.51375 1.52068 1.53118 1.53286 1.54410 1.54995 1.55295 1.56271 1.56403 1.56937 1.57139 1.57803 1.59907 1.60533 1.60837 1.61872 1.62280 1.63167 1.63596 1.64275 1.64821 1.65362 1.65638 1.66684 1.68369 1.69009 1.69204 1.69358 1.69826 1.71737 1.72516 1.73355 1.74452 1.75356 1.76400 1.77167 1.78443 1.78589 1.79032 1.80273 1.81341 1.82402 1.83065 1.83659 1.85287 1.86729 1.87342 1.88018 1.89319 1.90088 1.91215 1.92943 1.94380 1.94588 1.95371 1.97833 1.98670 1.99025 1.99884 2.01723 2.02276 2.03482 2.04858 2.07286 2.08116 2.08930 2.10943 2.11167 2.11572 2.13361 2.13717 2.14920 2.15493 2.16701 2.18040 2.19139 2.20789 2.22072 2.22498 2.23784 2.26204 2.27082 2.28724 2.30102 2.31838 2.32085 2.34693 2.35162 2.39180 2.40296 2.41998 2.43600 2.44503 2.44879 2.45757 2.47977 2.48433 2.48515 2.50081 2.51159 2.51316 2.51996 2.52229 2.53482 2.53906 2.54251 2.54671 2.54974 2.55280 2.56347 2.57666 2.57988 2.58998 2.60832 2.61327 2.61634 2.62040 2.62712 2.65333 2.66243 2.67076 2.67211 2.69430 2.71148 2.71256 2.72086 2.73089 2.74357 2.75063 2.75920 2.76588 2.78085 2.79315 2.80951 2.83199 2.84325 2.85370 2.86794 2.88387 2.89687 2.90179 2.91452 2.92131 2.93968 2.94812 2.96613 2.98275 2.99625 3.01605 3.03470 3.04596 3.05967 3.06810 3.09677 3.10719 3.12141 3.14494 3.15396 3.16991 3.19132 3.20293 3.20618 3.22754 3.24474 3.25011 3.26860 3.29270 3.30228 3.37317 3.39425 3.41587 3.42796 3.49008 3.54285 3.58013 3.62850 3.63671 3.68161 3.69983 3.76449 3.76871 3.77835 3.77966 3.78128 3.79647 3.80006 3.80855 3.81609 3.81885 3.83447 3.83861 3.85859 3.86911 3.89005 3.90289 3.96705 4.00199 4.02845 4.05944 4.07836 4.14883 4.15968 4.18128 4.24433 4.26303 4.27329 4.36514 4.39920 4.48727 4.59317 4.87154 4.90913 5.08884 5.15567 5.20941 5.30283 5.38257 5.69614 5.90916 6.35347 6.49627 6.78786 23.56434 23.77581 23.81347 23.84065 23.88453 23.91024 23.93829 23.95492 23.96451 23.97473 23.97948 23.99774 24.00668 24.02300 24.10216 24.12011 24.17486 35.73468 49.95042 49.99105 66.82449 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 F O O N 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 -0.165828 -0.054549 -0.179875 0.110741 0.480641 0.068646 -0.527676 -0.556238 -0.570554 -0.141298 0.530356 -0.038225 -0.676269 -0.637024 0.315110 0.884699 -0.740354 -0.087991 -0.600197 0.025569 -0.480524 0.141376 0.140042 0.151947 0.141742 0.142729 0.141430 0.142982 0.141224 0.145056 0.117882 0.127668 0.197915 0.150892 0.151282 0.161655 0.171335 0.154760 0.179761 0.172314 0.166849 -0.00000 -0.0418 4.1245 -1.9609 4.5671 -108.3986 -126.7150 -131.7362 0.9015 5.4786 -2.6264 13.8847 -4.4317 -9.4529 0.9015 5.4786 -2.6264 -27.5205 86.6295 -1.1978 -21.2880 -12.2637 -11.6904 1.8260 -10.5961 -9.4363 8.6724 -5459.4608 -2969.9100 -477.9255 -2.8184 39.0385 -125.0847 -0.0804 11.6924 -18.2917 -1385.3547 -1064.4344 -596.7167 -30.6229 23.0233 5.3494 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS12 APULGAR 2023-01-28T00:00:00.000 0 Wavefunction tebufloquin CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.2369016 RMSD=4.306e-09 Dipole=0.1656849,-1.6594603,-0.668841 Quadrupole=10.1708219,-2.8897749,-7.281047,1.5836196,-4.1886749,1.3419214 PG=C01 [X(C17H20F1N1O2)] 0 -1.3840373336 3.4246358665 0.1496646029 0 1.6657664357 -1.7106576644 -0.4918279102 0 2.4231575149 -1.9755734059 1.6298500815 0 1.1562678519 2.4148756669 -0.0792232185 0 -3.488346806 -0.97612986 -0.0539026907 0 -2.2123590189 -0.1233599191 -0.0729134864 0 -3.1863561716 -2.4788168407 -0.1895469905 0 -4.4010077831 -0.5577241657 -1.229617576 0 -4.2327334588 -0.7512318966 1.282479252 0 -0.9485524575 -0.6603292211 -0.1995484562 0 0.202721519 0.1656338878 -0.2089761864 0 -2.330204967 1.2893923937 0.0449762365 0 0.0912770628 1.5777515666 -0.0891997156 0 -1.2247108003 2.0921438187 0.0351723122 0 1.5233831827 -0.3313023979 -0.3288436332 0 2.6171950293 0.4989288735 -0.3378807264 0 2.3645646158 1.9040653798 -0.1956695221 0 4.0203109592 -0.029426421 -0.4607243961 0 3.5163270225 2.8755328433 -0.1690614055 0 2.113002024 -2.4539361197 0.5753982632 0 2.1462073247 -3.9101364414 0.2028668046 0 -2.6811737169 -2.7065539733 -1.1321166152 0 -2.5653516299 -2.8419423254 0.6339271611 0 -4.1223063077 -3.0431566036 -0.1712090758 0 -4.6936257913 0.4926386364 -1.1651716686 0 -3.8937359353 -0.7069121561 -2.1866030117 0 -5.3154797094 -1.1584511666 -1.2290340458 0 -4.5219710315 0.2933092493 1.4177122333 0 -5.1444270073 -1.3554301513 1.3121147365 0 -3.6038338915 -1.037759631 2.1296151548 0 -0.8019522721 -1.7249214859 -0.3006783037 0 -3.2966947129 1.7658640176 0.1463394988 0 4.5093116456 -0.0528815709 0.5183314168 0 4.0297220368 -1.0430618269 -0.8614609841 0 4.6242943585 0.5976730753 -1.119050531 0 4.0419600784 2.8926149322 -1.1298723055 0 3.1379534689 3.874878113 0.0392020713 0 4.2506956804 2.6019231054 0.5946671344 0 2.5219464103 -4.4903539693 1.0425428919 0 2.7831344012 -4.0544010413 -0.6725819693 0 1.1413629475 -4.2443367113 -0.0653345563 Gaussian 16 28-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C17H20FNO2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.18580319999984 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;4;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.384,3.4246,.1497;1.6658,-1.7107,-.4918;2.4232,-1.9756,1.6299;1.1563,2.4149,-.0792;-3.4883,-.9761,-.0539;-2.2124,-.1234,-.0729;-3.1864,-2.4788,-.1895;-4.401,-.5577,-1.2296;-4.2327,-.7512,1.2825;-.9486,-.6603,-.1995;.2027,.1656,-.209;-2.3302,1.2894,.045;.0913,1.5778,-.0892;-1.2247,2.0921,.0352;1.5234,-.3313,-.3288;2.6172,.4989,-.3379;2.3646,1.9041,-.1957;4.0203,-.0294,-.4607;3.5163,2.8755,-.1691;2.113,-2.4539,.5754;2.1462,-3.9101,.2029;-2.6812,-2.7066,-1.1321;-2.5654,-2.8419,.6339;-4.1223,-3.0432,-.1712;-4.6936,.4926,-1.1652;-3.8937,-.7069,-2.1866;-5.3155,-1.1585,-1.229;-4.522,.2933,1.4177;-5.1444,-1.3554,1.3121;-3.6038,-1.0378,2.1296;-.802,-1.7249,-.3007;-3.2967,1.7659,.1463;4.5093,-.0529,.5183;4.0297,-1.0431,-.8615;4.6243,.5977,-1.1191;4.042,2.8926,-1.1299;3.138,3.8749,.0392;4.2507,2.6019,.5947;2.5219,-4.4904,1.0425;2.7831,-4.0544,-.6726;1.1414,-4.2443,-.0653; oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/tebufloquin/gaus #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum tebufloquin CONF5 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 19 16 16 14 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 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 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 603 A 582 A 582 916 603 77 77 1707.9613955199 41 41 41 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 -0.0429823706 0.000000 6.007001 0.000000 6.771111 2.268334 0.000000 2.743202 4.177303 4.878728 0.000000 4.882243 5.224576 6.227342 5.750826 0.000000 3.650196 4.211278 5.274288 4.217858 1.534836 0.000000 6.181761 4.921843 5.918623 6.543606 1.538722 2.551559 0.000000 5.183022 6.219272 7.533663 6.406487 1.546066 2.513328 2.499544 0.000000 5.180368 6.233856 6.776471 6.396859 1.546159 2.512613 2.499263 2.525152 0.000000 4.122928 2.832540 4.055243 3.728489 2.563493 1.378978 2.883533 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6.757554 6.549755 4.151008 4.511044 6.533461 5.916077 6.764569 3.940459 4.975031 6.270252 5.119584 7.506248 2.135452 1.092398 4.256123 4.024352 5.400024 7.595767 6.508869 7.250359 7.406957 7.053673 6.133256 3.190504 7.474201 5.408516 4.384586 6.056912 7.777068 8.361755 7.548167 1.787156 1.760749 0.000000 C17H20FNO2 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 0 269.18580319999984 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;4;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0588,-3.5734,.3806;-1.5236,1.7603,-.6029;-2.2611,2.2225,1.4918;-1.3817,-2.3603,.0682;3.5441,.604,-.0766;2.1979,-.1328,-.0537;3.3764,2.116,-.3074;4.4198,.0345,-1.2164;4.2617,.3982,1.2774;.9868,.5044,-.2241;-.2329,-.2161,-.1922;2.1901,-1.5403,.1522;-.2469,-1.6224,.0155;1.0181,-2.2417,.1826;-1.5041,.3866,-.3538;-2.6669,-.3431,-.3208;-2.5398,-1.7535,-.0899;-4.0175,.2979,-.488;-3.773,-2.6163,-.0131;-1.9067,2.6051,.4125;-1.8101,4.0325,-.0496;2.8962,2.3282,-1.2665;2.7874,2.583,.4867;4.3585,2.5959,-.316;4.6183,-1.0315,-1.0847;3.9306,.1678,-2.1851;5.3838,.5513,-1.2452;4.4571,-.6573,1.4794;5.2231,.9205,1.2774;3.658,.7912,2.0998;.9351,1.5693,-.392;3.1105,-2.0927,.2911;-4.5055,.4252,.4835;-3.9362,1.2815,-.9507;-4.6725,-.3135,-1.1114;-4.2951,-2.6469,-.9755;-3.4849,-3.6301,.2597;-4.4826,-2.2321,.726;-2.1356,4.6947,.7494;-2.4291,4.1774,-.9377;-.7788,4.2597,-.3294; 0.4006744 0.2411518 0.1617002 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= 582 RedAO= T EigKep= 1.17D-06 NBF= 582 NBsUse= 577 1.00D-06 EigRej= 6.70D-07 NBFU= 577 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= 602 602 602 602 602 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -965.236901595492 -965.236901595 1 9.612029867119e+02 -5.667403154077e+03 2.033044852620e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245984324 LenY= 4245620112 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 4.2422 292.27 0.0464 0.000 76 78 0.11253 76 79 0.14142 77 78 0.66920 -965.081004835 2 Singlet-A 4.3673 283.89 0.0120 0.000 76 78 0.51375 77 78 -0.14641 77 79 -0.45645 3 Singlet-A 4.4397 279.26 0.0017 0.000 75 78 0.69991 4 Singlet-A 5.1562 240.46 0.0288 0.000 77 79 0.15560 77 80 0.66937 5 Singlet-A 5.1722 239.71 0.0006 0.000 75 79 0.69136 6 Singlet-A 5.4607 227.05 0.0745 0.000 76 78 -0.10687 77 79 -0.12684 77 81 0.67019 7 Singlet-A 5.4911 225.79 0.9830 0.000 76 78 0.39463 76 79 0.11499 76 80 0.23216 77 79 0.43442 77 80 -0.13037 77 81 0.18538 8 Singlet-A 5.5883 221.86 0.0929 0.000 73 80 -0.13281 74 78 0.42313 76 78 -0.13086 76 79 0.42378 76 80 0.14266 77 79 -0.10237 77 84 -0.21780 9 Singlet-A 5.6800 218.28 0.0854 0.000 73 78 0.27920 73 80 0.22361 74 78 -0.31470 74 80 -0.20756 76 79 0.27895 76 80 0.34304 10 Singlet-A 5.7229 216.64 0.1665 0.000 73 78 -0.20813 73 80 -0.23865 74 80 0.15765 76 79 -0.20822 76 80 0.50445 77 79 -0.14211 77 84 0.13263 PT33170.300S 2023-01-28T14:11:48.000 -24.68572 -19.19150 -19.13377 -14.31148 -10.32621 -10.26236 -10.25630 -10.22603 -10.21956 -10.20152 -10.20143 -10.20044 -10.19874 -10.19704 -10.18449 -10.18174 -10.18161 -10.16961 -10.16772 -10.16681 -10.16642 -1.22629 -1.13325 -1.05142 -0.95772 -0.87427 -0.83482 -0.82812 -0.78838 -0.77140 -0.75829 -0.71959 -0.71381 -0.69543 -0.69519 -0.65949 -0.63917 -0.62475 -0.58147 -0.57207 -0.54995 -0.52192 -0.51655 -0.51161 -0.50075 -0.49353 -0.48521 -0.47437 -0.47239 -0.45263 -0.45092 -0.44528 -0.43583 -0.43257 -0.42955 -0.41760 -0.41602 -0.41515 -0.40657 -0.40391 -0.39829 -0.39548 -0.39153 -0.38750 -0.38567 -0.37672 -0.37387 -0.35090 -0.34508 -0.33666 -0.33031 -0.32888 -0.30602 -0.29551 -0.26575 -0.25272 -0.23427 -0.06042 -0.03317 -0.01942 -0.01207 0.00057 0.00697 0.01179 0.02134 0.02268 0.02471 0.03077 0.03677 0.03807 0.04506 0.04661 0.04818 0.05204 0.05538 0.05769 0.06098 0.06185 0.06760 0.07416 0.07569 0.07869 0.08385 0.08478 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1.64821 1.65362 1.65638 1.66684 1.68369 1.69009 1.69204 1.69358 1.69826 1.71737 1.72516 1.73355 1.74452 1.75356 1.76400 1.77167 1.78443 1.78589 1.79032 1.80273 1.81341 1.82402 1.83065 1.83659 1.85287 1.86729 1.87342 1.88018 1.89319 1.90088 1.91215 1.92943 1.94380 1.94588 1.95371 1.97833 1.98670 1.99025 1.99884 2.01723 2.02276 2.03482 2.04858 2.07286 2.08116 2.08930 2.10943 2.11167 2.11572 2.13361 2.13717 2.14920 2.15493 2.16701 2.18040 2.19139 2.20789 2.22072 2.22498 2.23784 2.26204 2.27082 2.28724 2.30102 2.31838 2.32085 2.34693 2.35162 2.39180 2.40296 2.41998 2.43600 2.44503 2.44879 2.45757 2.47977 2.48433 2.48515 2.50081 2.51159 2.51316 2.51996 2.52229 2.53482 2.53906 2.54251 2.54671 2.54974 2.55280 2.56347 2.57666 2.57988 2.58998 2.60832 2.61327 2.61634 2.62040 2.62712 2.65333 2.66243 2.67076 2.67211 2.69430 2.71148 2.71256 2.72086 2.73089 2.74357 2.75063 2.75920 2.76588 2.78085 2.79315 2.80951 2.83199 2.84325 2.85370 2.86794 2.88387 2.89687 2.90179 2.91452 2.92131 2.93968 2.94812 2.96613 2.98275 2.99625 3.01605 3.03470 3.04596 3.05967 3.06810 3.09677 3.10719 3.12141 3.14494 3.15396 3.16991 3.19132 3.20293 3.20618 3.22754 3.24474 3.25011 3.26860 3.29270 3.30228 3.37317 3.39425 3.41587 3.42796 3.49008 3.54285 3.58013 3.62850 3.63671 3.68161 3.69983 3.76449 3.76871 3.77835 3.77966 3.78128 3.79647 3.80006 3.80855 3.81609 3.81885 3.83447 3.83861 3.85859 3.86911 3.89005 3.90289 3.96705 4.00199 4.02845 4.05944 4.07836 4.14883 4.15968 4.18128 4.24433 4.26303 4.27329 4.36514 4.39920 4.48727 4.59317 4.87154 4.90913 5.08884 5.15567 5.20941 5.30283 5.38257 5.69614 5.90916 6.35347 6.49627 6.78786 23.56434 23.77581 23.81347 23.84065 23.88453 23.91024 23.93829 23.95492 23.96451 23.97473 23.97948 23.99774 24.00668 24.02300 24.10216 24.12011 24.17486 35.73468 49.95042 49.99105 66.82449 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 F O O N 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 -0.165828 -0.054549 -0.179875 0.110741 0.480641 0.068646 -0.527676 -0.556238 -0.570554 -0.141298 0.530356 -0.038225 -0.676269 -0.637024 0.315110 0.884699 -0.740354 -0.087991 -0.600197 0.025569 -0.480524 0.141376 0.140042 0.151947 0.141742 0.142729 0.141430 0.142982 0.141224 0.145056 0.117882 0.127668 0.197915 0.150892 0.151282 0.161655 0.171335 0.154760 0.179761 0.172314 0.166849 -0.00000 -0.0418 4.1245 -1.9609 4.5671 -108.3986 -126.7150 -131.7362 0.9015 5.4786 -2.6264 13.8847 -4.4317 -9.4529 0.9015 5.4786 -2.6264 -27.5205 86.6295 -1.1978 -21.2880 -12.2637 -11.6904 1.8260 -10.5961 -9.4363 8.6724 -5459.4608 -2969.9100 -477.9255 -2.8184 39.0385 -125.0847 -0.0804 11.6924 -18.2917 -1385.3547 -1064.4344 -596.7167 -30.6229 23.0233 5.3494 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS12 APULGAR 2023-01-28T00:00:00.000 0 Electronic spectrum tebufloquin CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.2369016 RMSD=3.660e-09 PG=C01 [X(C17H20F1N1O2)] 0 -1.3840373336 3.4246358665 0.1496646029 0 1.6657664357 -1.7106576644 -0.4918279102 0 2.4231575149 -1.9755734059 1.6298500815 0 1.1562678519 2.4148756669 -0.0792232185 0 -3.488346806 -0.97612986 -0.0539026907 0 -2.2123590189 -0.1233599191 -0.0729134864 0 -3.1863561716 -2.4788168407 -0.1895469905 0 -4.4010077831 -0.5577241657 -1.229617576 0 -4.2327334588 -0.7512318966 1.282479252 0 -0.9485524575 -0.6603292211 -0.1995484562 0 0.202721519 0.1656338878 -0.2089761864 0 -2.330204967 1.2893923937 0.0449762365 0 0.0912770628 1.5777515666 -0.0891997156 0 -1.2247108003 2.0921438187 0.0351723122 0 1.5233831827 -0.3313023979 -0.3288436332 0 2.6171950293 0.4989288735 -0.3378807264 0 2.3645646158 1.9040653798 -0.1956695221 0 4.0203109592 -0.029426421 -0.4607243961 0 3.5163270225 2.8755328433 -0.1690614055 0 2.113002024 -2.4539361197 0.5753982632 0 2.1462073247 -3.9101364414 0.2028668046 0 -2.6811737169 -2.7065539733 -1.1321166152 0 -2.5653516299 -2.8419423254 0.6339271611 0 -4.1223063077 -3.0431566036 -0.1712090758 0 -4.6936257913 0.4926386364 -1.1651716686 0 -3.8937359353 -0.7069121561 -2.1866030117 0 -5.3154797094 -1.1584511666 -1.2290340458 0 -4.5219710315 0.2933092493 1.4177122333 0 -5.1444270073 -1.3554301513 1.3121147365 0 -3.6038338915 -1.037759631 2.1296151548 0 -0.8019522721 -1.7249214859 -0.3006783037 0 -3.2966947129 1.7658640176 0.1463394988 0 4.5093116456 -0.0528815709 0.5183314168 0 4.0297220368 -1.0430618269 -0.8614609841 0 4.6242943585 0.5976730753 -1.119050531 0 4.0419600784 2.8926149322 -1.1298723055 0 3.1379534689 3.874878113 0.0392020713 0 4.2506956804 2.6019231054 0.5946671344 0 2.5219464103 -4.4903539693 1.0425428919 0 2.7831344012 -4.0544010413 -0.6725819693 0 1.1413629475 -4.2443367113 -0.0653345563 Gaussian 16 28-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C17H20FNO2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.18580319999984 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;4;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.384,3.4246,.1497;1.6658,-1.7107,-.4918;2.4232,-1.9756,1.6299;1.1563,2.4149,-.0792;-3.4883,-.9761,-.0539;-2.2124,-.1234,-.0729;-3.1864,-2.4788,-.1895;-4.401,-.5577,-1.2296;-4.2327,-.7512,1.2825;-.9486,-.6603,-.1995;.2027,.1656,-.209;-2.3302,1.2894,.045;.0913,1.5778,-.0892;-1.2247,2.0921,.0352;1.5234,-.3313,-.3288;2.6172,.4989,-.3379;2.3646,1.9041,-.1957;4.0203,-.0294,-.4607;3.5163,2.8755,-.1691;2.113,-2.4539,.5754;2.1462,-3.9101,.2029;-2.6812,-2.7066,-1.1321;-2.5654,-2.8419,.6339;-4.1223,-3.0432,-.1712;-4.6936,.4926,-1.1652;-3.8937,-.7069,-2.1866;-5.3155,-1.1585,-1.229;-4.522,.2933,1.4177;-5.1444,-1.3554,1.3121;-3.6038,-1.0378,2.1296;-.802,-1.7249,-.3007;-3.2967,1.7659,.1463;4.5093,-.0529,.5183;4.0297,-1.0431,-.8615;4.6243,.5977,-1.1191;4.042,2.8926,-1.1299;3.138,3.8749,.0392;4.2507,2.6019,.5947;2.5219,-4.4904,1.0425;2.7831,-4.0544,-.6726;1.1414,-4.2443,-.0653; oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/tebufloquin/gaus #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point tebufloquin CONF5 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 19 16 16 14 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 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 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1125 A 999 A 999 1438 1125 77 77 1707.9613955199 41 41 41 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 -0.0429823706 0.000000 6.007001 0.000000 6.771111 2.268334 0.000000 2.743202 4.177303 4.878728 0.000000 4.882243 5.224576 6.227342 5.750826 0.000000 3.650196 4.211278 5.274288 4.217858 1.534836 0.000000 6.181761 4.921843 5.918623 6.543606 1.538722 2.551559 0.000000 5.183022 6.219272 7.533663 6.406487 1.546066 2.513328 2.499544 0.000000 5.180368 6.233856 6.776471 6.396859 1.546159 2.512613 2.499263 2.525152 0.000000 4.122928 2.832540 4.055243 3.728489 2.563493 1.378978 2.883533 3.604305 3.604236 0.000000 3.642461 2.396033 3.591154 2.446462 3.866737 2.436113 4.298761 4.770669 4.768474 1.416946 0.000000 2.337832 5.025559 5.980492 3.665737 2.546303 1.422552 3.871356 3.053630 3.052077 2.402118 2.782632 0.000000 2.375835 3.668073 4.584639 1.354652 4.397416 2.863701 5.216196 5.103081 5.099288 2.470309 1.421563 2.442280 0.000000 1.346859 4.805610 5.691772 2.405473 3.813959 2.428083 4.979180 4.325547 4.323050 2.776232 2.410106 1.366244 1.418412 0.000000 4.773797 1.396230 2.711033 2.781830 5.060517 3.750268 5.178114 5.996755 5.992127 2.497087 1.416143 4.197206 2.398509 3.682067 0.000000 4.980695 2.410641 3.167456 2.423234 6.287613 4.876684 6.524583 7.153103 7.149125 3.752009 2.440775 5.024757 2.757891 4.175852 1.373241 0.000000 4.059976 3.693542 4.288071 1.316992 6.524737 5.007370 7.072653 7.273405 7.263599 4.189616 2.774146 4.740949 2.299055 3.601605 2.392110 1.434732 0.000000 6.442833 2.893335 3.272444 3.784561 7.579030 6.245430 7.616371 8.472833 8.465962 5.015561 3.830850 6.505695 4.261263 5.679545 2.518565 1.504322 2.559324 0.000000 4.941323 4.955996 5.288131 2.406274 7.994625 6.466873 8.578779 8.694609 8.678037 5.695472 4.280786 6.061649 3.663548 4.809662 3.779041 2.546603 1.506988 2.962745 0.000000 6.853331 1.375302 1.198706 5.004917 5.827095 4.955869 5.354340 7.020401 6.608141 3.631898 3.335650 5.834033 4.558900 5.665599 2.381360 3.131725 4.432833 3.254170 5.561185 0.000000 8.140291 2.356084 2.419818 6.408224 6.357871 5.780383 5.535241 7.493778 7.199662 4.505632 4.534165 6.862820 5.867278 6.886115 3.671332 4.467001 5.831934 4.360336 6.932594 1.503463 0.000000 6.396641 4.505293 5.849529 6.485644 2.192816 2.831005 1.093394 2.754053 3.472880 2.838784 4.173548 4.180468 5.208592 5.148917 4.895443 6.243288 6.898856 7.247598 8.396201 5.095443 5.151155 0.000000 6.395312 4.522111 5.160202 6.480214 2.192324 2.831063 1.093442 3.472763 2.751700 2.840450 4.173515 4.179723 5.207138 5.147915 4.893669 6.242165 6.893250 7.244271 8.385769 4.694781 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4.675643 6.757554 6.549755 4.151008 4.511044 6.533461 5.916077 6.764569 3.940459 4.975031 6.270252 5.119584 7.506248 2.135452 1.092398 4.256123 4.024352 5.400024 7.595767 6.508869 7.250359 7.406957 7.053673 6.133256 3.190504 7.474201 5.408516 4.384586 6.056912 7.777068 8.361755 7.548167 1.787156 1.760749 0.000000 C17H20FNO2 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 0 269.18580319999984 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;4;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0588,-3.5734,.3806;-1.5236,1.7603,-.6029;-2.2611,2.2225,1.4918;-1.3817,-2.3603,.0682;3.5441,.604,-.0766;2.1979,-.1328,-.0537;3.3764,2.116,-.3074;4.4198,.0345,-1.2164;4.2617,.3982,1.2774;.9868,.5044,-.2241;-.2329,-.2161,-.1922;2.1901,-1.5403,.1522;-.2469,-1.6224,.0155;1.0181,-2.2417,.1826;-1.5041,.3866,-.3538;-2.6669,-.3431,-.3208;-2.5398,-1.7535,-.0899;-4.0175,.2979,-.488;-3.773,-2.6163,-.0131;-1.9067,2.6051,.4125;-1.8101,4.0325,-.0496;2.8962,2.3282,-1.2665;2.7874,2.583,.4867;4.3585,2.5959,-.316;4.6183,-1.0315,-1.0847;3.9306,.1678,-2.1851;5.3838,.5513,-1.2452;4.4571,-.6573,1.4794;5.2231,.9205,1.2774;3.658,.7912,2.0998;.9351,1.5693,-.392;3.1105,-2.0927,.2911;-4.5055,.4252,.4835;-3.9362,1.2815,-.9507;-4.6725,-.3135,-1.1114;-4.2951,-2.6469,-.9755;-3.4849,-3.6301,.2597;-4.4826,-2.2321,.726;-2.1356,4.6947,.7494;-2.4291,4.1774,-.9377;-.7788,4.2597,-.3294; 0.4006744 0.2411518 0.1617002 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= 999 RedAO= T EigKep= 1.10D-06 NBF= 999 NBsUse= 992 1.00D-06 EigRej= 7.10D-07 NBFU= 992 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= 1118 1118 1118 1118 1118 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -965.242197985571 -965.302249112804 -0.060051127233 -965.302245144550 0.000003968254 -965.302538944395 -0.000293799845 -965.302577375871 -0.000038431477 -965.302582282149 -0.000004906277 -965.302583119526 -0.000000837377 -965.302583177229 -0.000000057703 -965.302583184793 -0.000000007564 -965.302583185517 -0.000000000724 -965.302583185495 0.000000000022 -965.302583185536 -0.000000000041 -965.302583186 12 9.609238724963e+02 -5.667522866588e+03 2.033377997757e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244164132 LenY= 4242897382 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.91251 1.91866 1.92147 1.92660 1.93722 1.94035 1.95468 1.95994 1.96940 1.98525 1.98629 2.00269 2.01464 2.02192 2.03054 2.04466 2.04712 2.05274 2.05721 2.06059 2.07455 2.07708 2.08455 2.09783 2.11255 2.11499 2.12674 2.13030 2.13671 2.14442 2.15004 2.15620 2.16620 2.17429 2.18071 2.19270 2.20343 2.21183 2.23209 2.23410 2.24474 2.24995 2.26185 2.27035 2.28739 2.30506 2.31912 2.32734 2.33806 2.34831 2.36203 2.37499 2.38221 2.39106 2.41382 2.42156 2.42987 2.44252 2.45089 2.46649 2.47709 2.48429 2.49938 2.52369 2.53586 2.53912 2.55977 2.57766 2.58349 2.59589 2.61625 2.65533 2.66223 2.67745 2.70440 2.72760 2.73602 2.74279 2.74808 2.75957 2.79375 2.79939 2.80053 2.80397 2.81004 2.82322 2.83443 2.84021 2.84806 2.85188 2.85678 2.87168 2.87298 2.87716 2.88105 2.88794 2.89585 2.90391 2.91138 2.91798 2.92020 2.93031 2.93535 2.93733 2.94163 2.94745 2.96167 2.97092 2.97311 2.97657 2.98813 2.99137 2.99952 3.00634 3.01772 3.02189 3.03714 3.04384 3.04822 3.05098 3.06166 3.07124 3.08309 3.08985 3.09651 3.10041 3.12165 3.12726 3.13180 3.14553 3.14925 3.15772 3.16035 3.16592 3.16817 3.17552 3.17973 3.19183 3.19446 3.19824 3.21225 3.21552 3.23403 3.23829 3.24476 3.25386 3.25514 3.26144 3.27250 3.27478 3.28105 3.28362 3.28715 3.29210 3.30329 3.30721 3.30857 3.31645 3.33213 3.33924 3.35404 3.36478 3.37594 3.38131 3.38560 3.40055 3.40357 3.41414 3.41651 3.43015 3.44629 3.45443 3.46636 3.47373 3.47989 3.48759 3.49931 3.51109 3.52380 3.52872 3.53426 3.54736 3.55758 3.56082 3.57862 3.58719 3.59262 3.59752 3.61736 3.62088 3.63049 3.64191 3.65056 3.66631 3.67882 3.68404 3.69669 3.71901 3.72974 3.74025 3.75331 3.76325 3.77311 3.78017 3.78500 3.81126 3.81869 3.83171 3.83958 3.84882 3.85886 3.86579 3.88673 3.89342 3.89467 3.90057 3.91549 3.93043 3.93192 3.93464 3.93967 3.95774 3.96146 3.97373 3.98025 3.98944 4.01388 4.03063 4.03988 4.05400 4.07352 4.07420 4.09841 4.11178 4.13625 4.14769 4.16257 4.17038 4.19643 4.21388 4.22378 4.23803 4.24774 4.25531 4.26505 4.27768 4.28545 4.29562 4.29910 4.30797 4.31676 4.31815 4.32303 4.33176 4.34587 4.35413 4.35867 4.35989 4.36840 4.37194 4.37485 4.38628 4.39191 4.40389 4.40535 4.40848 4.41559 4.42844 4.43087 4.43274 4.44646 4.45466 4.46605 4.46743 4.49645 4.49886 4.50363 4.53095 4.53827 4.54028 4.55184 4.55842 4.56560 4.56784 4.57115 4.58622 4.58985 4.59765 4.60493 4.61375 4.62716 4.64609 4.65086 4.65492 4.66165 4.66290 4.67267 4.71026 4.72306 4.73433 4.73772 4.74901 4.75407 4.75837 4.76892 4.79462 4.79888 4.80423 4.81055 4.82702 4.85243 4.88409 4.92219 4.93511 4.98434 4.98886 5.00250 5.04009 5.04892 5.06593 5.09946 5.11600 5.13428 5.15851 5.22862 5.24245 5.25906 5.29382 5.31671 5.32744 5.36417 5.37145 5.40523 5.44053 5.45187 5.48120 5.49213 5.51392 5.54328 5.57277 5.58555 5.66818 5.70379 5.71268 5.73020 5.73588 5.74874 5.77091 5.77796 5.79101 5.80768 5.81141 5.81822 5.83002 5.84217 5.85551 5.89471 5.89693 5.91642 5.93057 5.94438 5.95935 5.97827 6.06593 6.09512 6.10141 6.32075 6.39077 6.42615 6.49983 6.51263 6.64383 6.66768 6.70767 6.72983 6.77676 6.79559 6.91331 6.94451 6.94745 6.95339 6.95730 7.12607 7.14919 7.15893 7.16858 7.19852 7.20903 7.21919 7.24457 7.25775 7.26096 7.28733 7.29858 7.30190 7.30747 7.31522 7.33711 7.35214 7.35486 7.36971 7.37352 7.39470 7.40517 7.42129 7.42563 7.43489 7.45547 7.47102 7.48010 7.48895 7.51872 7.56605 7.59367 7.59704 7.60096 7.60374 7.62301 7.63044 7.65998 7.66875 7.68268 7.69204 7.72839 7.73164 7.74837 7.75770 7.76817 7.77160 7.78889 7.82936 7.87302 7.87620 7.89607 7.90679 7.93303 7.96706 7.97906 7.99877 8.00128 8.02094 8.03273 8.05459 8.07383 8.09495 8.10686 8.12902 8.13493 8.19654 8.25447 8.27622 8.28908 8.30891 8.35200 8.36164 8.37616 8.38698 8.40162 8.44373 8.47666 8.52614 8.63895 8.68355 8.73810 8.75890 8.93107 8.93562 8.96242 9.38963 10.40967 10.53065 10.73927 11.24854 11.51026 14.40984 14.43493 14.44976 14.47209 14.62040 14.70126 14.81306 14.91759 15.12152 15.20447 19.35819 19.38391 19.41325 19.51792 19.77980 24.24171 24.29739 24.37298 24.37973 24.39409 24.43283 24.45036 24.51095 24.62122 24.87910 25.09943 25.11332 25.15024 25.31950 25.46717 25.59652 25.78672 36.35880 50.25357 50.50447 67.06921 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 F O O N 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 -0.576217 -0.600758 -0.665332 -1.143193 -0.496239 1.253153 -0.548678 -0.384279 -0.394499 -0.632687 1.158569 -0.579267 0.015124 0.253133 0.145747 0.694220 0.288299 -0.647864 -0.548716 0.630588 -0.380940 0.161137 0.160486 0.144398 0.153109 0.142426 0.147400 0.153065 0.147341 0.144324 0.144285 0.146865 0.186154 0.163232 0.155525 0.172438 0.154565 0.169759 0.171402 0.167219 0.174704 -0.00000 -0.0326 3.9798 -1.9594 4.4361 -108.8104 -126.0821 -131.1458 0.8753 5.4265 -2.7160 13.2024 -4.0693 -9.1330 0.8753 5.4265 -2.7160 -27.1872 83.1158 -1.0490 -20.9990 -12.3848 -11.3391 1.5102 -10.6312 -9.2538 8.7382 -5468.1951 -2955.6580 -476.1416 -3.7683 37.4033 -126.4957 -0.9325 11.3788 -18.2795 -1386.4723 -1061.9968 -594.7784 -30.1038 23.1078 4.7016 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS12 APULGAR 2023-01-28T00:00:00.000 0 Single Point tebufloquin CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.3025832 RMSD=4.558e-09 Dipole=0.1570624,-1.6031637,-0.671794 Quadrupole=9.6724702,-2.6213331,-7.0511371,1.4976067,-4.1568428,1.4091143 PG=C01 [X(C17H20F1N1O2)] 0 -1.3840373336 3.4246358665 0.1496646029 0 1.6657664357 -1.7106576644 -0.4918279102 0 2.4231575149 -1.9755734059 1.6298500815 0 1.1562678519 2.4148756669 -0.0792232185 0 -3.488346806 -0.97612986 -0.0539026907 0 -2.2123590189 -0.1233599191 -0.0729134864 0 -3.1863561716 -2.4788168407 -0.1895469905 0 -4.4010077831 -0.5577241657 -1.229617576 0 -4.2327334588 -0.7512318966 1.282479252 0 -0.9485524575 -0.6603292211 -0.1995484562 0 0.202721519 0.1656338878 -0.2089761864 0 -2.330204967 1.2893923937 0.0449762365 0 0.0912770628 1.5777515666 -0.0891997156 0 -1.2247108003 2.0921438187 0.0351723122 0 1.5233831827 -0.3313023979 -0.3288436332 0 2.6171950293 0.4989288735 -0.3378807264 0 2.3645646158 1.9040653798 -0.1956695221 0 4.0203109592 -0.029426421 -0.4607243961 0 3.5163270225 2.8755328433 -0.1690614055 0 2.113002024 -2.4539361197 0.5753982632 0 2.1462073247 -3.9101364414 0.2028668046 0 -2.6811737169 -2.7065539733 -1.1321166152 0 -2.5653516299 -2.8419423254 0.6339271611 0 -4.1223063077 -3.0431566036 -0.1712090758 0 -4.6936257913 0.4926386364 -1.1651716686 0 -3.8937359353 -0.7069121561 -2.1866030117 0 -5.3154797094 -1.1584511666 -1.2290340458 0 -4.5219710315 0.2933092493 1.4177122333 0 -5.1444270073 -1.3554301513 1.3121147365 0 -3.6038338915 -1.037759631 2.1296151548 0 -0.8019522721 -1.7249214859 -0.3006783037 0 -3.2966947129 1.7658640176 0.1463394988 0 4.5093116456 -0.0528815709 0.5183314168 0 4.0297220368 -1.0430618269 -0.8614609841 0 4.6242943585 0.5976730753 -1.119050531 0 4.0419600784 2.8926149322 -1.1298723055 0 3.1379534689 3.874878113 0.0392020713 0 4.2506956804 2.6019231054 0.5946671344 0 2.5219464103 -4.4903539693 1.0425428919 0 2.7831344012 -4.0544010413 -0.6725819693 0 1.1413629475 -4.2443367113 -0.0653345563