Gaussian 16 GINC-BELVIS20 APULGAR Optimization ipfencarbazone CONF1 water EM64L-G16RevC.01 15-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 109 109 716 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(C18H14Cl2F2N4O2)] C1[X(C18H14Cl2F2N4O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 413.1210063999997 0 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;4;7;8;9;10;5;6;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0Cl0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5008,1.5704,.1557;-6.5536,.019,-.7141;2.6357,.1802,2.0585;1.0353,4.3591,.721;3.0978,-2.8051,.0919;.0887,-.739,-1.5095;3.0547,-.6134,-.5422;1.1704,-1.639,.3673;-.9473,-1.3427,.4822;-.5837,-1.9461,1.6524;4.4158,-.6144,-1.1349;2.4949,.6509,-.2329;2.5309,-1.744,-.0397;4.5406,-1.5751,-2.3056;5.4957,-.8043,-.0799;.0995,-1.1616,-.3733;2.3166,1.0419,1.0872;2.1723,1.5618,-1.2305;.6806,-2.1213,1.5526;-2.2844,-1.0162,.2064;1.8134,2.2776,1.4363;1.6885,2.8206,-.9208;1.5142,3.1504,.4096;-2.662,.3088,.0074;-3.2452,-2.0138,.1337;-3.9754,.6346,-.2864;-4.5661,-1.7053,-.1356;-4.9139,-.3816,-.354;4.5253,.3923,-1.537;3.7512,-1.4099,-3.0387;5.4936,-1.392,-2.8022;4.5249,-2.6213,-2.0069;5.5119,-1.815,.3231;5.3685,-.1035,.7458;6.4702,-.611,-.5281;2.3088,1.2823,-2.2665;1.2977,-2.5733,2.3118;1.6749,2.5508,2.4742;1.4409,3.5258,-1.7018;-2.9557,-3.0442,.2895;-4.2593,1.6651,-.4469;-5.3067,-2.4907,-.1879; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4393107/Gau-10810.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4393107/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/ipfencarbaz #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization ipfencarbazone CONF1 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 35 19 19 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 14 14 14 15 15 15 17 18 18 19 20 20 21 21 22 22 24 25 25 26 26 27 27 24 28 17 23 13 16 11 12 13 13 16 19 10 16 20 19 14 15 29 17 18 30 31 32 33 34 35 21 22 36 37 24 25 23 38 23 39 26 27 40 28 41 28 42 1.721 1.726 1.3371 1.3368 1.2102 1.2123 1.4845 1.4169 1.3436 1.4239 1.3869 1.3702 1.3659 1.364 1.4038 1.2803 1.5195 1.5217 1.0895 1.3883 1.389 1.09 1.0901 1.0881 1.0882 1.0904 1.09 1.3792 1.3836 1.0817 1.0777 1.3921 1.3869 1.3804 1.0822 1.3817 1.081 1.3848 1.3829 1.0816 1.3849 1.0809 1.3859 1.0807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 13 13 16 10 10 16 9 7 7 7 14 14 15 7 7 17 5 5 7 11 11 11 30 30 31 11 11 11 33 33 34 6 6 8 3 3 12 12 12 22 8 8 10 9 9 24 17 17 23 18 18 23 4 4 21 1 1 20 20 20 27 24 24 28 25 25 28 2 2 26 7 7 7 8 8 8 9 9 9 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 12 13 13 16 19 19 16 20 20 19 14 15 29 15 29 29 17 18 18 7 8 8 30 31 32 31 32 32 33 34 35 34 35 35 8 9 9 12 21 21 22 36 36 10 37 37 24 25 25 23 38 38 23 39 39 21 22 22 20 26 26 27 40 40 28 41 41 28 42 42 26 27 27 116.7456 120.4168 121.0056 127.6253 124.2545 107.8863 113.0613 121.6402 125.2358 104.8659 112.5417 111.9531 103.8239 113.3875 106.9589 107.4457 120.6396 121.3447 117.9344 126.5702 118.7574 114.6724 111.2773 108.4563 113.2815 107.5356 108.6581 107.4051 112.5355 111.2271 109.102 108.5597 107.6762 107.5587 128.8591 128.8507 102.2366 118.5935 118.7294 122.6747 121.1377 119.2821 119.5789 111.8544 123.5256 124.6084 120.5171 120.1919 119.2907 117.2178 121.041 121.7351 118.4768 120.7905 120.7285 118.4281 119.0327 122.5391 120.1591 119.0658 120.7639 120.7593 119.4912 119.7495 118.7158 120.3209 120.9592 118.9094 120.1213 120.9629 118.9235 119.5353 121.5409 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 12 12 12 13 13 13 11 11 13 13 11 11 12 12 16 16 19 19 13 13 19 19 13 13 16 16 16 20 10 10 20 20 10 10 16 16 9 9 7 7 7 15 15 15 29 29 29 7 7 7 14 14 14 29 29 29 7 7 18 18 7 7 17 17 3 3 12 12 12 12 36 36 9 9 25 25 9 9 24 24 17 17 38 38 18 18 39 39 1 1 20 20 20 20 40 40 24 24 41 41 25 25 42 42 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 19 19 19 19 10 10 16 16 16 16 20 20 20 20 19 19 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 23 23 23 23 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 14 15 29 14 15 29 17 18 17 18 5 8 5 8 5 7 5 7 6 9 6 9 10 37 10 37 19 19 6 8 6 8 24 25 24 25 8 37 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 3 21 3 21 22 36 22 36 23 38 23 38 23 39 23 39 1 26 1 26 27 40 27 40 4 22 4 22 4 21 4 21 28 41 28 41 28 42 28 42 2 27 2 27 2 26 2 26 -135.8988 95.0005 -20.5982 59.357 -69.7437 174.6575 -110.4355 66.2159 54.2131 -129.1355 6.4097 -173.6348 -157.6791 22.2764 -128.0493 51.9914 45.7083 -134.2509 0.1244 177.6195 -174.4566 3.0384 -177.3907 3.8007 -2.5827 178.6087 1.2444 178.5068 174.8039 -2.6915 -2.3425 -179.8379 118.3947 -61.4007 -64.6895 115.5152 0.8553 179.6486 51.5963 169.6853 -71.1773 179.9498 -61.9612 57.1763 -61.7968 56.2921 175.4296 71.1437 -50.9199 -169.4107 -57.5125 -179.576 61.9332 -175.4837 62.4528 -56.038 -2.5672 178.0018 -179.3303 1.2387 -176.7234 2.8683 0.0157 179.6074 179.0036 -0.1224 -1.5661 179.3078 -0.8498 179.8902 179.5597 0.2997 -2.2841 178.943 177.5131 -1.2598 179.9185 -0.098 0.1207 -179.8958 -179.4625 0.6724 -0.3429 179.7919 -179.364 0.5004 -0.1036 179.7608 -177.5849 1.6794 1.2012 -179.5345 1.0347 -179.8768 -178.9487 0.1397 179.7774 -0.0122 0.518 -179.2717 179.1149 -1.0967 0.0344 179.8228 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 744 A 716 A 1154 744 3086.5838277385 42 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= 716 RedAO= T EigKep= 1.62D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 8.26D-07 NBFU= 712 Berny optimization. local minimum Step number 17 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00283 0.00360 0.00442 0.00740 0.01105 0.01384 0.01557 0.01675 0.01926 0.02059 0.02101 0.02213 0.02261 0.02275 0.02278 0.02283 0.02288 0.02290 0.02294 0.02301 0.02305 0.02317 0.02342 0.02356 0.02414 0.02460 0.02536 0.02781 0.03216 0.03768 0.04161 0.04413 0.04760 0.05503 0.05593 0.05811 0.05924 0.06190 0.06312 0.06658 0.15075 0.15959 0.15982 0.15994 0.15999 0.15999 0.16000 0.16001 0.16003 0.16006 0.16014 0.16043 0.16151 0.18349 0.19338 0.20647 0.22419 0.22425 0.23499 0.23937 0.24228 0.24601 0.24675 0.24727 0.24882 0.24977 0.24988 0.24999 0.25017 0.25090 0.25744 0.25940 0.27553 0.28282 0.29226 0.30149 0.30512 0.30985 0.33296 0.34357 0.34778 0.34808 0.34818 0.34868 0.34885 0.35069 0.35393 0.35734 0.35804 0.35809 0.35872 0.35892 0.35910 0.36280 0.40721 0.42710 0.43372 0.43735 0.43938 0.44009 0.44303 0.44837 0.45802 0.46918 0.47954 0.48022 0.48156 0.48244 0.48577 0.49030 0.49041 0.50438 0.51538 0.55213 0.55457 0.57861 0.68106 0.71417 0.98107 1.00034 -2.14882377e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 3.30998 3.32418 2.56124 2.56768 2.30649 2.31117 2.84383 2.70429 2.55123 2.72526 2.64932 2.60424 2.62814 2.59580 2.67913 2.44217 2.88421 2.88812 2.05987 2.63605 2.63638 2.06464 2.06508 2.05912 2.06237 2.06553 2.06523 2.61443 2.62731 2.04501 2.03697 2.64464 2.63278 2.61647 2.04413 2.61860 2.04452 2.62764 2.62579 2.04615 2.62720 2.04310 2.62910 2.04428 2.02971 2.09885 2.11452 2.23156 2.16548 1.88394 1.96919 2.12368 2.19016 1.82469 1.96174 1.92967 1.80524 1.98541 1.87841 1.89239 2.10469 2.11685 2.06035 2.21216 2.07117 1.99985 1.93527 1.88869 1.95987 1.88844 1.90091 1.88878 1.93980 1.93188 1.90728 1.89974 1.89407 1.89001 2.24513 2.24973 1.78772 2.07281 2.06632 2.14403 2.11090 2.07564 2.09664 1.95828 2.14496 2.17972 2.10690 2.09186 2.08440 2.03720 2.11590 2.13005 2.06369 2.12081 2.09858 2.06007 2.07308 2.15002 2.10114 2.07393 2.10804 2.10666 2.07740 2.09912 2.06593 2.10298 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0.00001 0.00011 0.00008 -0.00009 -0.00011 -0.00006 -0.00008 -0.00000 -0.00004 -0.00004 -0.00007 -0.00007 -0.00007 0.00020 0.00020 0.00020 0.00023 0.00023 0.00023 0.00021 0.00020 0.00020 0.00003 0.00003 0.00003 0.00001 0.00001 0.00000 0.00004 0.00004 0.00004 0.00011 0.00016 0.00002 0.00007 -0.00013 -0.00013 -0.00004 -0.00003 0.00001 0.00000 -0.00003 -0.00004 -0.00002 0.00000 -0.00003 -0.00000 0.00002 -0.00003 0.00006 0.00001 0.00003 0.00004 -0.00001 0.00001 -0.00003 -0.00003 -0.00002 -0.00002 0.00006 0.00006 0.00003 0.00003 -0.00005 -0.00004 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00001 -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 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00002 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0.00002 0.00002 0.00002 0.00004 0.00004 0.00005 0.00004 0.00004 0.00004 0.00005 0.00004 0.00005 0.00003 0.00002 0.00003 0.00002 0.00002 0.00002 -0.00016 -0.00018 -0.00005 -0.00007 0.00018 0.00013 0.00006 0.00001 -0.00000 0.00002 0.00002 0.00003 -0.00001 -0.00004 0.00004 0.00001 -0.00011 0.00004 -0.00018 -0.00002 -0.00002 -0.00006 0.00004 0.00001 0.00005 0.00004 0.00003 0.00002 -0.00005 -0.00004 -0.00002 -0.00001 0.00014 0.00011 -0.00001 -0.00005 -0.00002 -0.00001 0.00001 0.00003 -0.00001 0.00002 0.00003 0.00006 0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00003 -0.00002 0.00003 -0.00000 -0.00000 0.00002 0.00001 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 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00003 0.00001 0.00003 -0.00002 0.00002 -0.00002 -0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00005 -0.00004 -0.00002 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00003 -0.00003 -0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00032 0.00027 0.00030 0.00030 0.00025 0.00028 -0.00012 -0.00014 -0.00009 -0.00012 -0.00001 -0.00001 -0.00003 -0.00003 0.00003 0.00003 -0.00025 -0.00024 -0.00030 -0.00026 -0.00006 -0.00002 0.00022 0.00022 -0.00001 -0.00001 -0.00004 0.00012 0.00008 0.00004 -0.00009 -0.00013 -0.00015 -0.00012 0.00003 0.00006 0.00003 0.00003 0.00022 0.00022 0.00022 0.00027 0.00027 0.00028 0.00024 0.00024 0.00025 0.00008 0.00007 0.00008 0.00003 0.00003 0.00004 0.00006 0.00006 0.00006 -0.00005 -0.00002 -0.00003 0.00000 0.00004 -0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00003 -0.00004 0.00001 0.00000 -0.00009 0.00001 -0.00012 -0.00002 0.00001 -0.00001 0.00003 0.00001 0.00002 0.00000 0.00001 -0.00000 0.00001 0.00002 0.00001 0.00003 0.00009 0.00007 -0.00001 -0.00003 -0.00002 -0.00002 -0.00000 0.00000 -0.00000 0.00002 0.00002 0.00004 0.00002 -0.00000 0.00001 -0.00001 3.30998 3.32418 2.56123 2.56767 2.30648 2.31117 2.84382 2.70429 2.55126 2.72525 2.64935 2.60423 2.62814 2.59582 2.67914 2.44217 2.88421 2.88812 2.05987 2.63604 2.63638 2.06464 2.06508 2.05911 2.06237 2.06553 2.06523 2.61443 2.62731 2.04501 2.03697 2.64466 2.63277 2.61647 2.04413 2.61860 2.04452 2.62764 2.62579 2.04615 2.62720 2.04310 2.62909 2.04428 2.02970 2.09886 2.11453 2.23154 2.16548 1.88395 1.96917 2.12369 2.19016 1.82472 1.96174 1.92970 1.80523 1.98542 1.87840 1.89236 2.10469 2.11684 2.06036 2.21215 2.07117 1.99987 1.93525 1.88870 1.95988 1.88844 1.90091 1.88877 1.93982 1.93188 1.90727 1.89974 1.89407 1.89001 2.24513 2.24974 1.78772 2.07281 2.06632 2.14402 2.11090 2.07565 2.09664 1.95826 2.14497 2.17973 2.10695 2.09183 2.08438 2.03721 2.11589 2.13006 2.06368 2.12080 2.09858 2.06008 2.07308 2.15001 2.10117 2.07390 2.10803 2.10667 2.07740 2.09911 2.06594 2.10298 2.11419 2.07034 2.10382 2.10896 2.06988 2.08248 2.13082 -2.47750 1.56614 -0.45653 0.96102 -1.27853 2.98199 -1.88628 1.19937 0.95553 -2.24201 0.10031 -3.04242 -2.72975 0.41070 -2.23619 0.90644 0.82512 -2.31544 0.00521 3.11186 -3.06649 0.04016 -3.11233 0.05078 -0.03735 3.12576 0.01132 3.13442 3.07419 -0.03233 -0.04807 3.12860 1.96720 -1.16713 -1.19533 1.95353 0.01627 3.13584 0.87090 2.93946 -1.26011 3.08083 -1.13380 0.94981 -1.10548 0.96308 3.04669 1.16489 -0.94841 -3.02840 -1.06171 3.10817 1.02819 3.13249 1.01919 -1.06079 -0.04539 3.10495 -3.13282 0.01752 -3.08909 0.05529 -0.00206 -3.14087 3.13010 -0.00383 -0.02021 3.12905 -0.00932 -3.13462 3.12945 0.00415 -0.02357 3.13199 3.11080 -0.01683 3.13649 -0.00939 0.00206 3.13937 -3.13955 0.00796 -0.00569 -3.14136 -3.12927 0.00636 -0.00375 3.13188 -3.11071 0.01781 0.01714 -3.13753 0.01172 3.14130 -3.12554 0.00404 3.13645 -0.00293 0.00802 -3.13136 3.13244 -0.01138 0.00289 -3.14093 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.001157 0.000278 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.026988e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 14 14 14 15 15 15 17 18 18 19 20 20 21 21 22 22 24 25 25 26 26 27 27 24 28 17 23 13 16 11 12 13 13 16 19 10 16 20 19 14 15 29 17 18 30 31 32 33 34 35 21 22 36 37 24 25 23 38 23 39 26 27 40 28 41 28 42 1.7516 1.7591 1.3553 1.3588 1.2205 1.223 1.5049 1.431 1.3501 1.4421 1.402 1.3781 1.3908 1.3736 1.4177 1.2923 1.5263 1.5283 1.09 1.3949 1.3951 1.0926 1.0928 1.0896 1.0914 1.093 1.0929 1.3835 1.3903 1.0822 1.0779 1.3995 1.3932 1.3846 1.0817 1.3857 1.0819 1.3905 1.3895 1.0828 1.3903 1.0812 1.3913 1.0818 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 12 13 13 16 10 10 16 9 7 7 7 14 14 15 7 7 17 5 5 7 11 11 11 30 30 31 11 11 11 33 33 34 6 6 8 3 3 12 12 12 22 8 8 10 9 9 24 17 17 23 18 18 23 4 4 21 1 1 20 20 20 27 24 24 28 25 25 28 2 2 26 7 7 7 8 8 8 9 9 9 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 12 13 13 16 19 19 16 20 20 19 14 15 29 15 29 29 17 18 18 7 8 8 30 31 32 31 32 32 33 34 35 34 35 35 8 9 9 12 21 21 22 36 36 10 37 37 24 25 25 23 38 38 23 39 39 21 22 22 20 26 26 27 40 40 28 41 41 28 42 42 26 27 27 116.2937 120.2553 121.1533 127.8592 124.0728 107.942 112.8261 121.6776 125.4867 104.5471 112.3992 110.5622 103.4329 113.7556 107.6252 108.4257 120.5896 121.2864 118.0492 126.7475 118.6694 114.5831 110.8826 108.2138 112.2925 108.1996 108.914 108.219 111.1422 110.6888 109.279 108.8474 108.5223 108.2895 128.6366 128.9001 102.4289 118.763 118.3913 122.8438 120.9458 118.9255 120.1284 112.2013 122.8971 124.889 120.7164 119.8549 119.4274 116.7231 121.2322 122.0432 118.2405 121.5133 120.2396 118.0336 118.7786 123.187 120.3865 118.8273 120.7816 120.7025 119.0264 120.2707 118.3689 120.492 121.1348 118.6216 120.5404 120.8343 118.5955 119.3168 122.0875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 12 12 12 13 13 13 11 11 13 13 11 11 12 12 16 16 19 19 13 13 19 19 13 13 16 16 16 20 10 10 20 20 10 10 16 16 9 9 7 7 7 15 15 15 29 29 29 7 7 7 14 14 14 29 29 29 7 7 18 18 7 7 17 17 3 3 12 12 12 12 36 36 9 9 25 25 9 9 24 24 17 17 38 38 18 18 39 39 1 1 20 20 20 20 40 40 24 24 41 41 25 25 42 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 19 19 19 19 10 10 16 16 16 16 20 20 20 20 19 19 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 23 23 23 23 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 14 15 29 14 15 29 17 18 17 18 5 8 5 8 5 7 5 7 6 9 6 9 10 37 10 37 19 19 6 8 6 8 24 25 24 25 8 37 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 3 21 3 21 22 36 22 36 23 38 23 38 23 39 23 39 1 26 1 26 27 40 27 40 4 22 4 22 4 21 4 21 28 41 28 41 28 42 28 42 2 27 2 27 2 26 2 -141.969 89.7174 -26.1743 55.0449 -73.2686 170.8397 -108.0689 68.7271 54.7531 -128.4509 5.7477 -174.3172 -156.4016 23.5335 -128.1259 51.9334 47.2897 -132.651 0.316 178.3112 -175.6935 2.3017 -178.3359 2.8966 -2.1392 179.0933 0.6511 179.5822 176.1334 -1.8544 -2.7494 179.2628 112.721 -66.8645 -68.4891 111.9254 0.9305 179.6688 49.8867 168.4062 -72.2117 176.503 -64.9775 54.4046 -63.3532 55.1663 174.5484 66.7388 -54.3442 -173.5189 -60.8336 178.0835 58.9088 179.4752 58.3923 -60.7824 -2.598 177.9014 -179.4956 1.0038 -176.9945 3.1679 -0.1196 -179.9572 179.3406 -0.2207 -1.1571 179.2816 -0.5319 -179.5982 179.3038 0.2375 -1.3452 179.4491 178.2421 -0.9637 179.7074 -0.5372 0.1165 179.8719 -179.8839 0.4559 -0.3265 -179.9866 -179.2943 0.3634 -0.2157 179.442 -178.2356 1.0166 0.9824 -179.7655 0.6724 179.984 -179.08 0.2316 179.7053 -0.1692 0.4581 -179.4163 179.4745 -0.6519 0.165 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0576793635 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 413.1210063999997 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;4;7;8;9;10;5;6;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0Cl0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5008,1.5704,.1556;-6.5536,.019,-.7141;2.6357,.1802,2.0585;1.0352,4.3591,.721;3.0978,-2.8051,.0919;.0887,-.739,-1.5095;3.0547,-.6134,-.5422;1.1704,-1.6391,.3673;-.9473,-1.3427,.4822;-.5837,-1.9461,1.6524;4.4157,-.6144,-1.135;2.4949,.6509,-.2329;2.5309,-1.744,-.0397;4.5406,-1.5751,-2.3056;5.4956,-.8043,-.0798;.0995,-1.1616,-.3733;2.3166,1.0419,1.0872;2.1723,1.5618,-1.2305;.6806,-2.1213,1.5526;-2.2844,-1.0162,.2064;1.8134,2.2776,1.4363;1.6885,2.8206,-.9208;1.5142,3.1504,.4096;-2.662,.3088,.0074;-3.2452,-2.0138,.1337;-3.9754,.6346,-.2864;-4.5661,-1.7053,-.1356;-4.9139,-.3817,-.354;4.5253,.3923,-1.537;3.7512,-1.4099,-3.0387;5.4936,-1.392,-2.8022;4.5249,-2.6213,-2.0069;5.5119,-1.815,.3231;5.3685,-.1035,.7458;6.4702,-.611,-.5281;2.3088,1.2823,-2.2665;1.2977,-2.5733,2.3118;1.6749,2.5508,2.4742;1.4409,3.5258,-1.7018;-2.9557,-3.0442,.2895;-4.2593,1.6651,-.4469;-5.3067,-2.4907,-.1879; 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8.754985 9.795155 10.088982 10.531857 3.057420 3.814450 3.231776 2.644643 0.000000 7.064273 12.061393 2.977310 6.068276 3.722533 5.801206 2.705488 4.548066 6.490074 6.354419 2.170451 3.043552 3.443377 3.499966 1.093032 5.531832 3.160148 4.011391 5.233150 7.767046 4.183462 4.855094 4.894480 8.086406 8.904619 9.439896 10.155934 10.370488 2.471801 4.324073 3.796169 3.819984 1.776655 0.000000 8.363201 13.148400 4.625151 7.464192 4.092716 6.519150 3.432680 5.500896 7.568677 7.530369 2.152461 4.180967 4.144364 2.792353 1.092872 6.445931 4.709858 4.899343 6.347154 8.855495 5.774978 5.920064 6.270334 9.267758 9.894765 10.604479 11.163731 11.460274 2.466075 3.803095 2.617670 3.104757 1.772913 1.771675 0.000000 4.602330 9.127976 4.501244 4.504623 4.809386 3.087966 2.676605 4.089288 4.994426 5.838080 3.103767 2.139597 3.770338 3.774554 4.401052 3.790434 3.372345 1.082170 5.357030 5.694509 3.884338 2.148127 3.369738 5.586932 6.860114 6.660711 7.774799 7.662934 2.523934 3.348205 4.325896 4.645975 5.136400 4.442123 4.957878 0.000000 5.431285 8.880887 3.068589 7.106348 2.886407 4.433041 3.882102 2.162106 3.173948 2.103724 5.056944 4.267833 2.787086 5.703848 5.145320 3.278760 3.939993 5.501117 1.077919 4.479476 4.941801 6.282091 6.011228 5.427095 5.144968 6.721762 6.488393 7.150976 5.853225 5.931402 6.709229 5.339857 4.622574 5.084328 6.204657 6.049278 0.000000 4.077152 9.312033 2.602600 2.612401 6.060299 5.503520 4.607285 4.772616 5.189660 5.144920 5.536566 3.419320 5.081671 6.969791 5.576368 5.024809 2.153157 3.883925 4.890028 5.892261 1.081708 3.419675 2.162492 5.550587 7.230317 6.660663 8.120904 7.852671 5.424225 7.180331 7.641975 7.397908 5.975337 4.715882 6.415003 4.966018 5.130226 0.000000 4.030775 8.815577 5.203261 2.597386 6.829865 4.512326 4.622481 5.588538 5.850227 6.725239 5.188206 3.411115 5.662519 6.156340 6.126570 5.073402 3.847940 2.162398 6.556662 6.175192 3.407358 1.081911 2.144937 5.506247 7.471394 6.322663 8.110233 7.584265 4.460573 5.835347 6.612890 7.029127 6.945842 5.758489 6.666571 2.499046 7.282247 4.301726 0.000000 4.878965 4.874161 6.808577 8.478924 6.097075 4.166246 6.546745 4.369776 2.639552 3.033386 7.920807 6.628477 5.669968 8.087478 8.794427 3.618559 6.793498 7.042959 4.025387 2.139470 7.326142 7.573653 7.681363 3.388563 1.082773 3.878400 2.149404 3.379185 8.427339 7.617370 9.162929 7.898793 8.549961 8.911081 9.805181 7.215864 4.828513 7.705928 8.120381 0.000000 2.848257 2.859056 7.572057 6.106547 8.721358 5.192897 7.750841 6.467752 4.597420 5.568062 9.118291 6.913182 7.695149 9.761950 10.117831 5.265959 6.859476 6.554590 6.559508 3.406522 6.463936 6.140148 6.088497 2.151282 3.876889 1.081162 3.413862 2.157794 9.049141 9.191196 10.681016 10.116739 10.374909 9.855953 11.060101 6.896432 7.524313 6.745808 6.170860 4.959559 0.000000 5.623235 2.871488 8.808812 9.451091 8.484209 5.816819 8.620078 6.597517 4.582153 5.176555 10.012058 8.460705 7.929679 10.195135 10.996899 5.580681 8.594733 8.581741 6.321083 3.400111 8.830408 8.830289 8.934516 3.872130 2.151423 3.412279 1.081784 2.156084 10.360012 9.590766 11.237869 10.129325 10.865301 11.047380 11.996997 8.718129 7.159195 9.153368 9.149835 2.485026 4.305827 0.000000 C18H14Cl2F2N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 413.1210063999997 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;4;7;8;9;10;5;6;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0Cl0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6184,1.6693,.1509;-6.7171,.0426,-.6645;2.629,.3941,2.0392;.9813,4.4708,.3693;3.0383,-2.7718,.3217;-.0143,-.8591,-1.4789;2.983,-.6319,-.5161;1.0839,-1.584,.4885;-1.0549,-1.2705,.5803;-.6736,-1.7467,1.8301;4.3699,-.678,-1.0985;2.4279,.6698,-.303;2.4631,-1.7206,.0897;4.5437,-1.8192,-2.097;5.4193,-.6669,.0125;-.0029,-1.1769,-.298;2.2836,1.1772,.9883;2.0781,1.4924,-1.3741;.6015,-1.9324,1.7315;-2.4044,-.9519,.285;1.7926,2.4447,1.2459;1.5973,2.7793,-1.1599;1.4638,3.2203,.147;-2.7913,.3724,.0499;-3.3611,-1.9635,.2356;-4.1124,.685,-.2511;-4.6897,-1.6704,-.0462;-5.0426,-.3473,-.2921;4.4436,.2584,-1.6515;3.7359,-1.8194,-2.8327;5.4877,-1.6689,-2.6266;4.5778,-2.7932,-1.6097;5.378,-1.5843,.6022;5.2686,.1874,.6775;6.4143,-.5843,-.4318;2.1838,1.1128,-2.3819;1.2348,-2.2961,2.5244;1.6807,2.8078,2.2587;1.3172,3.4227,-1.9833;-3.0542,-2.986,.4165;-4.4054,1.7093,-.4356;-5.4303,-2.458,-.0841; 0.2839028 0.1000341 0.0841675 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= 720 720 720 720 720 MxSgAt= 42 MxSgA2= 42. 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= 716 RedAO= T EigKep= 1.75D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 8.86D-07 NBFU= 712 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= 719 719 719 719 719 MxSgAt= 42 MxSgA2= 42. 1 9.64472290e-01 6.62186865e-01 -3.54858585e-02 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 17 17 9 9 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008528325 0.012294128 0.001531987 -0.014373354 0.003531821 -0.003131722 0.003379520 -0.008238351 0.011274443 -0.005800732 0.014270204 0.003942232 0.009718092 -0.016217170 0.001227019 0.000160862 0.005868268 -0.016793355 -0.000724551 -0.001129267 -0.000683163 0.003022222 -0.001106799 0.001663879 -0.007158470 0.002850643 -0.004220829 -0.010617720 -0.004486204 0.014426942 0.006163426 0.002053515 -0.004468234 -0.000789202 0.004095182 -0.000993301 -0.000902211 0.006300203 -0.002166378 0.000880215 -0.002852947 -0.003914846 0.003588435 0.000031326 0.003287124 -0.000430339 -0.001886152 0.002078207 -0.002339354 0.005758607 -0.004756153 0.000867147 -0.000092043 -0.005478815 0.012616273 -0.006238233 0.008455406 -0.004392304 -0.000456688 -0.001578934 -0.000502091 0.002046713 0.005829443 -0.000941808 0.002965437 -0.004196343 0.004109979 -0.009665506 -0.002891335 -0.004420028 -0.003065248 -0.000555635 0.000155486 -0.005542055 0.001055256 -0.001910803 0.004811036 -0.001164375 -0.002552536 -0.004766883 -0.000141240 0.007224035 -0.001473750 0.001712232 -0.000577294 0.000599293 0.000128282 -0.001970040 0.000542653 -0.000536064 0.001955376 0.000680074 -0.000553545 -0.000951632 -0.001221531 0.002183537 -0.001757393 -0.002067622 0.000296755 -0.001259483 0.001484427 0.001283699 0.001699758 0.000484681 -0.001527071 0.000062374 -0.001018011 -0.000223140 0.001003986 0.000306547 -0.000623197 -0.000014379 -0.000168613 -0.000063820 -0.000688005 0.001248539 0.000298696 0.001087322 -0.000604134 0.000117135 -0.000103915 0.000371900 0.000053573 -0.001045188 -0.000297989 -0.000184353 0.016793355 0.004872823 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2184.35179543233 -2184.35179789141 -0.000002459083 -2184.35179789079 0.000000000621 -2184.35179791784 -0.000000027049 -2184.35179791923 -0.000000001388 -2184.35179791909 0.000000000143 -2184.35179791916 -0.000000000067 -2184.35179791940 -0.000000000244 -2184.35179792 8 2.177288256641e+03 -1.126102204215e+04 3.839997008747e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773746772 LenY= 3773192492 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) PT212997.900S 2022-11-15T20:05:22.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl Cl F F O O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.580261 0.379729 -0.102520 -0.143875 -0.343251 -0.383905 0.568712 -0.160928 0.445132 -0.136439 0.088667 -0.401160 0.420088 -0.446340 -0.564078 0.033662 -0.185961 -0.261031 0.097634 -1.138864 -0.006704 -0.070446 -0.247066 -0.344045 0.195612 -0.213996 -0.800731 0.571949 0.197603 0.162490 0.167345 0.169652 0.172694 0.161652 0.170337 0.195074 0.219252 0.192583 0.181987 0.183606 0.201755 0.193867 -0.00000 -101.56974 -101.56737 -24.71300 -24.70501 -19.12844 -19.12074 -14.40987 -14.39839 -14.37794 -14.36859 -10.34129 -10.33163 -10.28447 -10.27881 -10.26350 -10.26302 -10.25855 -10.24820 -10.23868 -10.22169 -10.20734 -10.20464 -10.20085 -10.20080 -10.19900 -10.19284 -10.15736 -10.15698 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1.23647 1.24110 1.25349 1.26388 1.26465 1.27393 1.28334 1.28975 1.29296 1.29796 1.30312 1.31874 1.32634 1.33302 1.34491 1.37798 1.38627 1.40506 1.40963 1.42226 1.42800 1.43921 1.45324 1.45878 1.46446 1.47000 1.47798 1.48068 1.49591 1.50167 1.51011 1.51430 1.51852 1.52459 1.53801 1.54650 1.55147 1.55750 1.56298 1.57151 1.57301 1.58335 1.58701 1.58992 1.60367 1.60717 1.61130 1.61360 1.61991 1.62500 1.63165 1.64036 1.64801 1.65343 1.65930 1.67709 1.68073 1.68232 1.68964 1.69692 1.71262 1.71746 1.72379 1.73397 1.74358 1.75048 1.75510 1.76681 1.77403 1.78347 1.79557 1.80626 1.81414 1.81828 1.82147 1.83342 1.84711 1.86196 1.87008 1.88164 1.88552 1.88918 1.89977 1.90863 1.92092 1.92957 1.93335 1.94034 1.94680 1.96054 1.96600 1.96890 1.97926 1.98493 2.00031 2.01079 2.02255 2.02784 2.04721 2.05423 2.05861 2.06579 2.06745 2.08343 2.10135 2.10503 2.11754 2.12837 2.13426 2.14272 2.15088 2.16321 2.17745 2.19675 2.20701 2.22928 2.23130 2.25687 2.26392 2.27328 2.27875 2.28385 2.29957 2.30887 2.31624 2.32563 2.33354 2.36368 2.37647 2.38387 2.39472 2.40718 2.42017 2.43306 2.45302 2.46249 2.47191 2.48096 2.49296 2.50891 2.52381 2.53345 2.53644 2.55220 2.55632 2.56082 2.56449 2.57844 2.58574 2.60091 2.61228 2.61407 2.62237 2.63282 2.63554 2.64616 2.66214 2.66589 2.67657 2.69983 2.71765 2.72323 2.72660 2.73571 2.74917 2.75464 2.76372 2.76749 2.77417 2.77644 2.78267 2.79134 2.80166 2.80470 2.81216 2.81861 2.82158 2.83677 2.84546 2.85215 2.86152 2.87094 2.88319 2.89414 2.89730 2.90063 2.91079 2.92312 2.93528 2.94330 2.95688 2.95894 2.96952 2.97506 2.98135 3.00653 3.01805 3.03173 3.05728 3.07379 3.11368 3.12591 3.13802 3.14865 3.15646 3.17922 3.19373 3.20953 3.22167 3.24481 3.33356 3.33667 3.35001 3.35994 3.38511 3.39809 3.42301 3.44462 3.45320 3.48699 3.51166 3.53174 3.53383 3.56030 3.57894 3.58758 3.62245 3.64525 3.67723 3.71469 3.71875 3.74454 3.76397 3.77487 3.79504 3.80150 3.81536 3.81885 3.85361 3.85771 3.86340 3.89005 3.89847 3.91388 3.94045 3.96110 3.96632 3.97045 4.00721 4.04215 4.07055 4.07771 4.08400 4.10609 4.10850 4.12019 4.14326 4.16641 4.17972 4.21444 4.32321 4.58290 4.72625 4.77684 4.82501 4.82997 4.85132 4.88252 4.92052 5.07930 5.11439 5.14248 5.15998 5.26696 5.32630 5.49307 5.79575 5.84678 6.34557 6.40858 6.43903 6.51567 6.71742 6.81216 9.76774 9.89112 23.51015 23.58608 23.82970 23.87338 23.88177 23.89077 23.91782 23.91806 23.95020 23.95767 23.98881 24.01730 24.02380 24.05060 24.06129 24.09124 24.14816 24.17655 25.82333 26.00656 26.11035 26.38879 26.58022 26.98295 35.49638 35.52907 35.60707 35.65305 50.02752 50.05129 66.80643 66.82734 215.75830 215.90243 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl Cl F F O O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.576224 0.387885 -0.115829 -0.156125 -0.340473 -0.388092 0.578479 -0.136093 0.453222 -0.140991 0.076499 -0.401444 0.411620 -0.450398 -0.545840 0.024821 -0.192790 -0.244627 0.099118 -1.231975 -0.005212 -0.089762 -0.218640 -0.305604 0.234135 -0.230959 -0.800097 0.552543 0.196011 0.163588 0.168258 0.171227 0.174309 0.162382 0.171786 0.197314 0.223487 0.195814 0.185767 0.187324 0.205738 0.197402 -0.00000 9.90820876e-01 6.23173071e-01 -1.12584141e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5184 1.5839 -0.2862 2.9888 -159.4384 -180.6729 -174.2314 16.2750 -7.9951 -3.7459 12.0092 -9.2253 -2.7839 16.2750 -7.9951 -3.7459 110.0316 0.0488 9.0122 -60.8095 9.5811 -37.2891 48.1882 29.3077 -3.0685 2.0250 -11650.4221 -3637.4311 -1188.3993 176.1652 -186.8656 162.0240 -26.5829 37.9963 -4.7298 -2486.3189 -2157.6752 -699.3079 24.8061 21.3698 -21.0557 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2184.3517979 4.836E-9 5.492E-6 8.8401247,-6.3522417,-2.487883,12.5385703,-5.0203007,-3.2030244 C01 [X(C18H14Cl2F2N4O2)] 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AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;4;7;8;9;10;5;6;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0Cl0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5387,1.6062,.282;-6.6401,.0423,-.6329;2.7201,.1909,2.0404;1.0594,4.3852,.7085;3.1232,-2.8279,.0746;.059,-.7824,-1.552;3.0613,-.6283,-.5902;1.1686,-1.6599,.3457;-.97,-1.3576,.4735;-.5815,-1.9311,1.6795;4.445,-.626,-1.1819;2.5061,.6516,-.2714;2.5457,-1.7624,-.0701;4.6145,-1.684,-2.2688;5.5004,-.7017,-.0791;.0771,-1.193,-.4002;2.3683,1.0546,1.0569;2.1496,1.5563,-1.2718;.6933,-2.1066,1.5596;-2.3214,-1.0184,.2117;1.8774,2.297,1.417;1.6688,2.8213,-.9535;1.542,3.1569,.385;-2.7109,.3198,.0846;-3.2773,-2.0243,.0872;-4.0338,.6535,-.1835;-4.6078,-1.7115,-.1634;-4.9633,-.3736,-.3015;4.5148,.3515,-1.6591;3.8028,-1.6269,-2.9978;5.5554,-1.4908,-2.7898;4.6522,-2.6936,-1.8606;5.4632,-1.6631,.4361;5.3525,.0968,.6525;6.4929,-.5827,-.5207;2.2502,1.2581,-2.3072;1.3312,-2.5312,2.3177;1.7707,2.5783,2.456;1.3836,3.5278,-1.7217;-2.9685,-3.0575,.1846;-4.3288,1.6887,-.2845;-5.3478,-2.4947,-.2598; Gaussian 16 GINC-BELVIS20 APULGAR Optimization ipfencarbazone CONF1 water EM64L-G16RevC.01 120 C1[X(C18H14Cl2F2N4O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 413.1210063999997 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;4;7;8;9;10;5;6;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0Cl0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5387,1.6062,.282;-6.6401,.0423,-.6329;2.7201,.1909,2.0404;1.0594,4.3852,.7085;3.1232,-2.8279,.0746;.059,-.7824,-1.552;3.0613,-.6283,-.5902;1.1686,-1.6599,.3457;-.97,-1.3576,.4735;-.5815,-1.9311,1.6795;4.445,-.626,-1.1819;2.5061,.6516,-.2714;2.5457,-1.7624,-.0701;4.6145,-1.684,-2.2688;5.5004,-.7017,-.0791;.0771,-1.193,-.4002;2.3683,1.0546,1.0569;2.1496,1.5563,-1.2718;.6933,-2.1066,1.5596;-2.3214,-1.0184,.2117;1.8774,2.297,1.417;1.6688,2.8213,-.9535;1.542,3.1569,.385;-2.7109,.3198,.0846;-3.2773,-2.0243,.0872;-4.0338,.6535,-.1835;-4.6078,-1.7115,-.1634;-4.9633,-.3736,-.3015;4.5148,.3515,-1.659;3.8028,-1.6269,-2.9978;5.5554,-1.4908,-2.7898;4.6522,-2.6936,-1.8606;5.4632,-1.6631,.4361;5.3525,.0968,.6525;6.493,-.5827,-.5207;2.2502,1.2581,-2.3072;1.3312,-2.5312,2.3177;1.7707,2.5783,2.456;1.3836,3.5278,-1.7217;-2.9685,-3.0575,.1846;-4.3288,1.6887,-.2845;-5.3478,-2.4947,-.2598; Optimization ipfencarbazone CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 35 19 19 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/ipfencarbazone/water/CONF1/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 14 14 14 15 15 15 17 18 18 19 20 20 21 21 22 22 24 25 25 26 26 27 27 24 28 17 23 13 16 11 12 13 13 16 19 10 16 20 19 14 15 29 17 18 30 31 32 33 34 35 21 22 36 37 24 25 23 38 23 39 26 27 40 28 41 28 42 1.7516 1.7591 1.3553 1.3588 1.2205 1.223 1.5049 1.431 1.3501 1.4421 1.402 1.3781 1.3908 1.3736 1.4177 1.2923 1.5263 1.5283 1.09 1.3949 1.3951 1.0926 1.0928 1.0896 1.0914 1.093 1.0929 1.3835 1.3903 1.0822 1.0779 1.3995 1.3932 1.3846 1.0817 1.3857 1.0819 1.3905 1.3895 1.0828 1.3903 1.0812 1.3913 1.0818 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 12 13 13 16 10 10 16 9 7 7 7 14 14 15 7 7 17 5 5 7 11 11 11 30 30 31 11 11 11 33 33 34 6 6 8 3 3 12 12 12 22 8 8 10 9 9 24 17 17 23 18 18 23 4 4 21 1 1 20 20 20 27 24 24 28 25 25 28 2 2 26 7 7 7 8 8 8 9 9 9 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 12 13 13 16 19 19 16 20 20 19 14 15 29 15 29 29 17 18 18 7 8 8 30 31 32 31 32 32 33 34 35 34 35 35 8 9 9 12 21 21 22 36 36 10 37 37 24 25 25 23 38 38 23 39 39 21 22 22 20 26 26 27 40 40 28 41 41 28 42 42 26 27 27 116.2937 120.2553 121.1533 127.8592 124.0728 107.942 112.8261 121.6776 125.4867 104.5471 112.3992 110.5622 103.4329 113.7556 107.6252 108.4257 120.5896 121.2864 118.0492 126.7475 118.6694 114.5831 110.8826 108.2138 112.2925 108.1996 108.914 108.219 111.1422 110.6888 109.279 108.8474 108.5223 108.2895 128.6366 128.9001 102.4289 118.763 118.3913 122.8438 120.9458 118.9255 120.1284 112.2013 122.8971 124.889 120.7164 119.8549 119.4274 116.7231 121.2322 122.0432 118.2405 121.5133 120.2396 118.0336 118.7786 123.187 120.3865 118.8273 120.7816 120.7025 119.0264 120.2707 118.3689 120.492 121.1348 118.6216 120.5404 120.8343 118.5955 119.3168 122.0875 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 12 12 12 13 13 13 11 11 13 13 11 11 12 12 16 16 19 19 13 13 19 19 13 13 16 16 16 20 10 10 20 20 10 10 16 16 9 9 7 7 7 15 15 15 29 29 29 7 7 7 14 14 14 29 29 29 7 7 18 18 7 7 17 17 3 3 12 12 12 12 36 36 9 9 25 25 9 9 24 24 17 17 38 38 18 18 39 39 1 1 20 20 20 20 40 40 24 24 41 41 25 25 42 42 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 19 19 19 19 10 10 16 16 16 16 20 20 20 20 19 19 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 23 23 23 23 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 14 15 29 14 15 29 17 18 17 18 5 8 5 8 5 7 5 7 6 9 6 9 10 37 10 37 19 19 6 8 6 8 24 25 24 25 8 37 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 3 21 3 21 22 36 22 36 23 38 23 38 23 39 23 39 1 26 1 26 27 40 27 40 4 22 4 22 4 21 4 21 28 41 28 41 28 42 28 42 2 27 2 27 2 26 2 26 -141.969 89.7174 -26.1743 55.0449 -73.2686 170.8397 -108.0689 68.7271 54.7531 -128.4509 5.7477 -174.3172 -156.4016 23.5335 -128.1259 51.9334 47.2897 -132.651 0.316 178.3112 -175.6935 2.3017 -178.3359 2.8966 -2.1392 179.0933 0.6511 179.5822 176.1334 -1.8544 -2.7494 179.2628 112.721 -66.8645 -68.4891 111.9254 0.9305 179.6688 49.8867 168.4062 -72.2117 176.503 -64.9775 54.4046 -63.3532 55.1663 174.5484 66.7388 -54.3442 -173.5189 -60.8336 178.0835 58.9088 179.4752 58.3923 -60.7824 -2.598 177.9014 -179.4956 1.0038 -176.9945 3.1679 -0.1196 -179.9572 179.3406 -0.2207 -1.1571 179.2816 -0.5319 -179.5982 179.3038 0.2375 -1.3452 179.4491 178.2421 -0.9637 179.7074 -0.5372 0.1165 179.8719 -179.8839 0.4559 -0.3265 -179.9866 -179.2943 0.3634 -0.2157 179.442 -178.2356 1.0166 0.9824 -179.7655 0.6724 179.984 -179.08 0.2316 179.7053 -0.1692 0.4581 -179.4163 179.4745 -0.6519 0.165 -179.9614 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00156 0.00286 0.00342 0.00374 0.00614 0.00863 0.00983 0.01038 0.01641 0.01673 0.01705 0.01749 0.01787 0.01845 0.02043 0.02063 0.02197 0.02236 0.02384 0.02417 0.02463 0.02638 0.02807 0.02844 0.03030 0.03071 0.03282 0.03450 0.03478 0.03946 0.04251 0.04417 0.04448 0.04549 0.04613 0.05124 0.05280 0.05519 0.06542 0.07134 0.09970 0.10629 0.11196 0.11280 0.11709 0.11813 0.12091 0.12195 0.12353 0.12864 0.13683 0.14811 0.14893 0.15550 0.15682 0.15808 0.17081 0.17286 0.17357 0.17962 0.18016 0.18283 0.18579 0.19469 0.19562 0.20225 0.20249 0.20493 0.21226 0.22478 0.22784 0.23428 0.24037 0.25219 0.25557 0.25756 0.26228 0.27788 0.29038 0.29832 0.31651 0.31790 0.32717 0.33385 0.33546 0.33614 0.33658 0.33792 0.34304 0.34476 0.34624 0.34849 0.35517 0.35933 0.36253 0.36356 0.36388 0.36504 0.36509 0.37169 0.37578 0.38482 0.39134 0.40979 0.42181 0.43039 0.43416 0.45125 0.45454 0.46643 0.47471 0.47666 0.48189 0.49979 0.51283 0.52370 0.60362 0.75318 0.78100 0.89427 Angle between quadratic step and forces= 77.12 degrees. 1 2 0.00036897 0.00000011 0.00000008 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 R43 R44 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 3.30998 3.32418 2.56124 2.56768 2.30649 2.31117 2.84383 2.70429 2.55123 2.72526 2.64932 2.60424 2.62814 2.59580 2.67913 2.44217 2.88421 2.88812 2.05987 2.63605 2.63638 2.06464 2.06508 2.05912 2.06237 2.06553 2.06523 2.61443 2.62731 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-3.04242 -2.72992 0.41051 -2.23587 0.90678 0.82534 -2.31519 0.00504 3.11170 -3.06658 0.04007 -3.11222 0.05085 -0.03732 3.12575 0.01122 3.13479 3.07431 -0.03222 -0.04844 3.12822 1.96697 -1.16734 -1.19503 1.95384 0.01631 3.13592 0.87121 2.93978 -1.25979 3.08113 -1.13349 0.95013 -1.10517 0.96340 3.04702 1.16492 -0.94838 -3.02836 -1.06165 3.10823 1.02825 3.13251 1.01921 -1.06076 -0.04547 3.10486 -3.13283 0.01749 -3.08903 0.05537 -0.00206 -3.14085 3.13011 -0.00383 -0.02018 3.12907 -0.00929 -3.13462 3.12946 0.00414 -0.02357 3.13199 3.11078 -0.01686 3.13647 -0.00941 0.00206 3.13937 -3.13952 0.00796 -0.00565 -3.14135 -3.12932 0.00634 -0.00378 3.13188 -3.11068 0.01782 0.01716 -3.13752 0.01173 3.14131 -3.12552 0.00406 3.13644 -0.00294 0.00803 -3.13136 3.13242 -0.01140 0.00288 -3.14094 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.002402 0.000369 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.516490e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 744 A 716 A 716 1154 744 109 109 3059.4270775502 42 42 42 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 -0.0571414051 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.413627 0.000000 4.819997 9.735606 0.000000 3.828129 8.941061 4.703571 0.000000 6.437251 10.201046 3.624940 7.529264 0.000000 3.409127 6.811978 4.575416 5.728459 4.027326 0.000000 5.187835 9.724628 2.776241 5.552390 2.298716 3.156354 0.000000 4.242748 8.051746 2.950371 6.056920 2.293129 2.366945 2.349972 0.000000 3.023952 5.944216 4.297660 6.095332 4.367576 2.343630 4.232583 2.163641 0.000000 3.921994 6.778523 3.941285 6.597791 4.135785 3.488881 4.485356 2.217033 1.390752 0.000000 6.552143 11.118794 3.745046 6.336263 2.858969 4.404372 1.504890 3.759913 5.709440 5.929211 0.000000 4.192623 9.173613 2.366920 4.122256 3.550675 3.112042 1.431048 2.740906 4.083512 4.473177 2.494101 0.000000 5.306038 9.378301 2.880982 6.372467 1.220542 3.056173 1.350055 1.442147 3.580444 3.587266 2.476830 2.422706 0.000000 7.429279 11.503150 5.066836 7.637960 3.003896 4.698847 2.518852 4.325520 6.230045 6.530502 1.526257 3.726913 3.019972 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0.2839028 0.1000341 0.0841675 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= 716 RedAO= T EigKep= 1.75D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 8.86D-07 NBFU= 712 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= 719 719 719 719 719 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -2184.35179791941 -2184.35179792 1 2.177288258699e+03 -1.126102203821e+04 3.839997002755e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773746772 LenY= 3773192492 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= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13021 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 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= 750000000 NMat= 126 IRICut= 315 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 6.57D-14 1.00D-09 XBig12= 2.99D+02 5.91D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 6.57D-14 1.00D-09 XBig12= 5.05D+01 8.87D-01. 126 vectors produced by pass 2 Test12= 6.57D-14 1.00D-09 XBig12= 4.11D-01 5.39D-02. 126 vectors produced by pass 3 Test12= 6.57D-14 1.00D-09 XBig12= 2.10D-03 3.90D-03. 126 vectors produced by pass 4 Test12= 6.57D-14 1.00D-09 XBig12= 6.57D-06 2.46D-04. 118 vectors produced by pass 5 Test12= 6.57D-14 1.00D-09 XBig12= 1.69D-08 1.07D-05. 66 vectors produced by pass 6 Test12= 6.57D-14 1.00D-09 XBig12= 3.14D-11 3.17D-07. 3 vectors produced by pass 7 Test12= 6.57D-14 1.00D-09 XBig12= 4.65D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 817 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 380.15 Bohr**3. 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2.89730 2.90063 2.91079 2.92312 2.93528 2.94330 2.95688 2.95894 2.96952 2.97506 2.98135 3.00653 3.01805 3.03173 3.05728 3.07379 3.11368 3.12591 3.13802 3.14865 3.15646 3.17922 3.19373 3.20953 3.22167 3.24481 3.33356 3.33667 3.35001 3.35994 3.38511 3.39809 3.42301 3.44462 3.45320 3.48699 3.51166 3.53174 3.53383 3.56030 3.57894 3.58758 3.62245 3.64525 3.67723 3.71469 3.71875 3.74454 3.76397 3.77487 3.79504 3.80150 3.81536 3.81885 3.85361 3.85771 3.86340 3.89005 3.89847 3.91388 3.94045 3.96110 3.96632 3.97045 4.00721 4.04215 4.07055 4.07771 4.08400 4.10609 4.10850 4.12019 4.14326 4.16641 4.17972 4.21444 4.32321 4.58290 4.72625 4.77684 4.82501 4.82997 4.85132 4.88252 4.92052 5.07930 5.11439 5.14248 5.15998 5.26696 5.32630 5.49307 5.79575 5.84678 6.34557 6.40858 6.43903 6.51567 6.71742 6.81216 9.76774 9.89112 23.51015 23.58608 23.82970 23.87338 23.88177 23.89077 23.91782 23.91806 23.95020 23.95767 23.98881 24.01730 24.02380 24.05060 24.06129 24.09124 24.14816 24.17655 25.82333 26.00656 26.11035 26.38879 26.58022 26.98295 35.49638 35.52907 35.60707 35.65305 50.02752 50.05129 66.80643 66.82734 215.75830 215.90243 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl Cl F F O O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.576224 0.387885 -0.115829 -0.156125 -0.340473 -0.388092 0.578479 -0.136093 0.453221 -0.140991 0.076499 -0.401444 0.411620 -0.450398 -0.545840 0.024821 -0.192790 -0.244627 0.099118 -1.231975 -0.005212 -0.089762 -0.218640 -0.305604 0.234135 -0.230959 -0.800097 0.552543 0.196011 0.163587 0.168258 0.171227 0.174309 0.162382 0.171786 0.197314 0.223487 0.195814 0.185767 0.187324 0.205738 0.197402 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl F F O O N N N N C C C C C C C C C C C C C C C C C C 0.576224 0.387885 -0.115829 -0.156125 -0.340473 -0.388092 0.578479 -0.136093 0.453221 -0.140991 0.272510 -0.401444 0.411620 0.052674 -0.037364 0.024821 -0.192790 -0.047314 0.322605 -1.231975 0.190602 0.096005 -0.218640 -0.305604 0.421459 -0.025221 -0.602696 0.552543 -0.00000 9.90821219e-01 6.23172609e-01 -1.12584108e-01 4.20149628e+02 -2.52985287e+01 3.96838966e+02 1.20649723e+01 -2.48062293e+01 3.23451558e+02 -5.1971 -0.9500 -0.0022 -0.0016 -0.0009 6.3936 19.9334 27.9953 38.6994 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.8297 27.9909 38.6154 45.7490 51.3052 55.3586 60.7557 73.0236 99.3543 115.8960 138.0027 164.1574 169.5888 178.0044 193.1857 202.0354 225.2041 233.0538 240.9000 245.8906 252.1154 280.9940 292.4261 315.3269 335.4477 354.5107 374.5083 382.5857 401.5583 430.5210 452.4460 469.1330 479.8293 503.9136 508.4463 512.5281 526.5706 540.1561 575.7591 588.3722 622.3642 630.1266 633.2607 678.0234 694.0863 724.3294 728.3048 740.9455 746.0245 757.1280 784.6588 818.9070 826.2581 839.1495 860.0391 867.6353 873.5095 887.5807 892.4759 948.5685 955.2969 962.9332 973.2378 978.9366 980.4917 1002.7621 1060.2647 1108.8384 1109.2032 1114.1917 1128.0708 1149.0673 1152.8548 1165.4096 1168.3794 1193.9677 1216.7865 1231.5073 1263.7266 1269.7454 1282.3457 1284.3198 1310.0821 1330.5270 1333.8187 1353.9679 1366.1838 1394.5148 1398.2634 1411.2400 1423.3313 1440.7423 1455.9814 1469.6967 1479.5583 1479.7872 1493.7999 1511.0841 1520.3734 1597.0139 1606.1099 1620.5500 1632.4064 1646.8340 1692.7652 1714.9948 3034.7941 3043.3427 3087.7322 3100.8052 3105.7477 3118.5388 3132.5844 3203.4636 3206.2453 3216.0178 3218.1352 3218.3130 3220.7610 3276.9041 10.7732 7.5355 7.2334 4.2438 8.4342 7.2326 5.2655 8.7551 6.5884 4.0976 8.2270 5.0061 6.3988 8.4518 6.5567 8.6776 1.9726 3.4310 4.2187 1.2987 4.7636 3.9666 4.3165 7.9339 8.9372 8.4095 7.7598 4.3408 10.3169 4.4359 3.9278 4.5132 3.9458 5.8815 3.4129 7.4031 6.1443 4.3456 4.3884 6.3791 4.0584 5.5118 5.5515 7.3975 6.6106 6.0546 3.5271 7.1139 7.2685 6.1543 9.5173 4.6581 2.0436 1.4859 3.0544 1.6097 1.3903 1.4374 3.4748 1.2106 3.1132 1.4886 1.6158 2.4804 1.7082 4.6776 4.7928 2.0909 2.5380 4.2701 1.8592 1.4871 2.2216 3.8842 1.3279 2.0251 3.3744 2.5936 2.7596 1.8940 2.2782 2.4067 8.2792 5.1774 3.4441 1.3544 3.7492 3.6769 1.2605 1.2530 3.7671 2.3260 2.4561 1.0429 1.0513 1.0561 1.0782 3.0847 3.2088 7.4852 6.9494 6.6168 8.1754 7.8909 10.5777 12.7181 1.0353 1.0371 1.0872 1.1027 1.1027 1.1019 1.1004 1.0904 1.0902 1.0964 1.0966 1.0942 1.0947 1.1023 0.0025 0.0035 0.0064 0.0052 0.0131 0.0131 0.0115 0.0275 0.0383 0.0324 0.0923 0.0795 0.1084 0.1578 0.1442 0.2087 0.0589 0.1098 0.1442 0.0463 0.1784 0.1845 0.2175 0.4648 0.5925 0.6227 0.6412 0.3744 0.9802 0.4844 0.4737 0.5852 0.5352 0.8799 0.5198 1.1458 1.0038 0.7470 0.8571 1.3011 0.9262 1.2894 1.3117 2.0037 1.8764 1.8716 1.1023 2.3011 2.3834 2.0786 3.4524 1.8405 0.8220 0.6165 1.3311 0.7140 0.6250 0.6672 1.6307 0.6418 1.6739 0.8132 0.9018 1.4005 0.9675 2.7712 3.1744 1.5147 1.8398 3.1233 1.3940 1.1568 1.7396 3.1082 1.0681 1.7009 2.9436 2.3175 2.5965 1.7992 2.2073 2.3390 8.3722 5.4002 3.6101 1.4628 4.1230 4.2129 1.4520 1.4703 4.4964 2.8447 3.0676 1.3273 1.3559 1.3625 1.4176 4.1499 4.3702 11.2479 10.5621 10.2381 12.8355 12.6088 17.8581 22.0393 5.6178 5.6593 6.1071 6.2470 6.2668 6.3141 6.3622 6.5931 6.6034 6.6814 6.6914 6.6773 6.6906 6.9740 1.1510 0.4326 2.0471 0.8898 0.1886 0.9684 6.5199 3.4384 4.8146 2.6576 0.8897 2.0730 0.2805 0.7189 0.9320 9.5135 0.8254 4.7784 0.2364 2.5127 8.3953 3.3662 1.5925 0.1208 11.8650 1.6470 12.0571 0.3090 7.3253 2.6808 13.3085 13.0987 11.8142 17.4342 2.5098 6.0102 18.4377 60.6266 22.1522 34.4025 27.5798 8.2341 32.0574 4.1769 14.1537 13.3997 6.5513 13.9327 29.0449 13.9145 126.6477 6.4683 70.5604 65.2585 82.1212 58.2759 13.2649 32.1577 48.6508 3.8851 105.2690 10.2123 22.8311 82.0649 25.0017 23.0001 45.1621 138.4963 30.0788 32.8839 117.1917 60.9743 26.0396 25.5925 0.1913 20.8655 71.2980 74.6458 75.3243 85.9021 190.7630 192.7231 5.7082 104.2319 216.1582 5.5710 264.0920 104.3372 19.4781 28.9504 35.7590 32.9472 61.9882 2.8358 35.8930 3.0795 27.6583 290.3670 389.8426 70.1721 129.4124 46.2277 52.4012 35.8896 1732.9557 890.9270 30.3363 21.6293 1.5690 34.8420 38.9909 24.0707 42.0311 0.0373 0.8731 1.8942 1.6119 4.5574 8.2913 24.9961 0.03 -0.05 0.39 0.05 0.10 -0.05 -0.04 0.07 -0.04 -0.05 0.01 -0.18 0.04 0.03 0.07 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.00 -0.02 0.00 -0.01 -0.09 -0.02 -0.01 -0.08 -0.02 -0.00 0.00 0.01 -0.03 -0.01 -0.05 0.01 0.00 0.03 0.04 -0.03 0.06 -0.01 0.08 0.02 0.00 -0.04 -0.00 -0.04 0.03 -0.07 -0.03 -0.04 -0.08 -0.00 -0.05 -0.00 0.00 -0.05 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Gaussian 16 15-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C18H14Cl2F2N4O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 413.1210063999997 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/ipfencar #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction ipfencarbazone CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 35 19 19 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 744 A 716 A 716 1154 744 109 109 3059.4270775502 42 42 42 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 -0.0571414051 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.413627 0.000000 4.819997 9.735606 0.000000 3.828129 8.941061 4.703571 0.000000 6.437251 10.201046 3.624940 7.529264 0.000000 3.409127 6.811978 4.575416 5.728459 4.027326 0.000000 5.187835 9.724628 2.776241 5.552390 2.298716 3.156354 0.000000 4.242748 8.051746 2.950371 6.056920 2.293129 2.366945 2.349972 0.000000 3.023952 5.944216 4.297660 6.095332 4.367576 2.343630 4.232583 2.163641 0.000000 3.921994 6.778523 3.941285 6.597791 4.135785 3.488881 4.485356 2.217033 1.390752 0.000000 6.552143 11.118794 3.745046 6.336263 2.858969 4.404372 1.504890 3.759913 5.709440 5.929211 0.000000 4.192623 9.173613 2.366920 4.122256 3.550675 3.112042 1.431048 2.740906 4.083512 4.473177 2.494101 0.000000 5.306038 9.378301 2.880982 6.372467 1.220542 3.056173 1.350055 1.442147 3.580444 3.587266 2.476830 2.422706 0.000000 7.429279 11.503150 5.066836 7.637960 3.003896 4.698847 2.518852 4.325520 6.230045 6.530502 1.526257 3.726913 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0.2839028 0.1000341 0.0841675 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= 716 RedAO= T EigKep= 1.75D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 8.86D-07 NBFU= 712 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= 719 719 719 719 719 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -2184.35179791938 -2184.35179792 1 2.177288255336e+03 -1.126102203424e+04 3.839997002143e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773746772 LenY= 3773192492 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.32209 0.32555 0.32677 0.32798 0.33476 0.33692 0.33851 0.34663 0.35019 0.35523 0.35734 0.35935 0.36509 0.36740 0.37231 0.37580 0.37874 0.38164 0.38590 0.38880 0.39637 0.40229 0.40596 0.41072 0.41629 0.41804 0.42265 0.42441 0.42883 0.43741 0.44231 0.44576 0.44831 0.45350 0.45620 0.46626 0.47145 0.47771 0.48254 0.48852 0.49413 0.49962 0.50288 0.50389 0.51025 0.51114 0.52042 0.52525 0.54016 0.55062 0.55380 0.55647 0.56043 0.56359 0.56533 0.56981 0.57372 0.58452 0.58713 0.59098 0.59982 0.60204 0.60587 0.60890 0.61134 0.61890 0.62766 0.63081 0.63539 0.64354 0.65141 0.65618 0.65773 0.66432 0.66810 0.67485 0.67764 0.68511 0.68596 0.68844 0.69482 0.69598 0.69900 0.70640 0.70826 0.71137 0.71986 0.72621 0.72704 0.73360 0.73766 0.74197 0.74326 0.74854 0.75398 0.75802 0.76015 0.76648 0.77198 0.78066 0.78691 0.80222 0.80823 0.81459 0.82693 0.82899 0.83791 0.84365 0.84748 0.85127 0.85284 0.85622 0.86074 0.86105 0.87275 0.87671 0.88269 0.88870 0.89609 0.90002 0.90764 0.91213 0.91418 0.92145 0.92381 0.92818 0.93329 0.93493 0.94996 0.95614 0.96123 0.96715 0.97841 0.98371 0.98600 0.98887 0.99717 1.00319 1.00750 1.01511 1.02452 1.03023 1.04451 1.05204 1.05606 1.06019 1.06365 1.06952 1.07845 1.08518 1.08986 1.09884 1.10614 1.12364 1.13447 1.13758 1.15302 1.15710 1.16585 1.17133 1.18261 1.18790 1.20534 1.21151 1.21812 1.22866 1.23647 1.24110 1.25349 1.26388 1.26465 1.27393 1.28334 1.28975 1.29296 1.29796 1.30312 1.31874 1.32634 1.33302 1.34491 1.37798 1.38627 1.40506 1.40963 1.42226 1.42800 1.43921 1.45324 1.45878 1.46446 1.47000 1.47798 1.48068 1.49591 1.50167 1.51011 1.51430 1.51852 1.52459 1.53801 1.54650 1.55147 1.55750 1.56298 1.57151 1.57301 1.58335 1.58701 1.58992 1.60367 1.60717 1.61130 1.61360 1.61991 1.62500 1.63165 1.64036 1.64801 1.65343 1.65930 1.67709 1.68073 1.68232 1.68964 1.69692 1.71262 1.71746 1.72379 1.73397 1.74358 1.75048 1.75510 1.76681 1.77403 1.78347 1.79557 1.80626 1.81414 1.81828 1.82147 1.83342 1.84711 1.86196 1.87008 1.88164 1.88552 1.88918 1.89977 1.90863 1.92092 1.92957 1.93335 1.94034 1.94680 1.96054 1.96600 1.96890 1.97926 1.98493 2.00031 2.01079 2.02255 2.02784 2.04721 2.05423 2.05861 2.06579 2.06745 2.08343 2.10135 2.10503 2.11754 2.12837 2.13426 2.14272 2.15088 2.16321 2.17745 2.19675 2.20701 2.22928 2.23130 2.25687 2.26392 2.27328 2.27875 2.28385 2.29957 2.30887 2.31624 2.32563 2.33354 2.36368 2.37647 2.38387 2.39472 2.40718 2.42017 2.43306 2.45302 2.46249 2.47191 2.48096 2.49296 2.50891 2.52381 2.53345 2.53644 2.55220 2.55632 2.56082 2.56449 2.57844 2.58574 2.60091 2.61228 2.61407 2.62237 2.63282 2.63554 2.64616 2.66214 2.66589 2.67657 2.69983 2.71765 2.72323 2.72660 2.73571 2.74917 2.75464 2.76372 2.76749 2.77417 2.77644 2.78267 2.79134 2.80166 2.80470 2.81216 2.81861 2.82158 2.83677 2.84546 2.85215 2.86152 2.87094 2.88319 2.89414 2.89730 2.90063 2.91079 2.92312 2.93528 2.94330 2.95688 2.95894 2.96952 2.97506 2.98135 3.00653 3.01805 3.03173 3.05728 3.07379 3.11368 3.12591 3.13802 3.14865 3.15646 3.17922 3.19373 3.20953 3.22167 3.24481 3.33356 3.33667 3.35001 3.35994 3.38511 3.39809 3.42301 3.44462 3.45320 3.48699 3.51166 3.53174 3.53383 3.56030 3.57894 3.58758 3.62245 3.64525 3.67723 3.71469 3.71875 3.74454 3.76397 3.77487 3.79504 3.80150 3.81536 3.81885 3.85361 3.85771 3.86340 3.89005 3.89847 3.91388 3.94045 3.96110 3.96632 3.97045 4.00721 4.04215 4.07055 4.07771 4.08400 4.10609 4.10850 4.12019 4.14326 4.16641 4.17972 4.21444 4.32321 4.58290 4.72625 4.77684 4.82501 4.82997 4.85132 4.88252 4.92052 5.07930 5.11439 5.14248 5.15998 5.26696 5.32630 5.49307 5.79575 5.84678 6.34557 6.40858 6.43904 6.51567 6.71742 6.81216 9.76774 9.89112 23.51015 23.58608 23.82970 23.87338 23.88177 23.89077 23.91782 23.91806 23.95020 23.95767 23.98881 24.01730 24.02380 24.05060 24.06129 24.09124 24.14816 24.17655 25.82333 26.00656 26.11035 26.38879 26.58022 26.98295 35.49638 35.52907 35.60707 35.65305 50.02752 50.05129 66.80643 66.82734 215.75830 215.90243 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl Cl F F O O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.576224 0.387886 -0.115829 -0.156125 -0.340473 -0.388092 0.578479 -0.136093 0.453222 -0.140991 0.076499 -0.401445 0.411620 -0.450398 -0.545840 0.024821 -0.192791 -0.244627 0.099118 -1.231975 -0.005212 -0.089761 -0.218640 -0.305604 0.234135 -0.230959 -0.800097 0.552542 0.196011 0.163588 0.168258 0.171227 0.174309 0.162382 0.171786 0.197314 0.223487 0.195814 0.185767 0.187324 0.205738 0.197402 -0.00000 2.5184 1.5839 -0.2862 2.9888 -159.4384 -180.6728 -174.2314 16.2750 -7.9951 -3.7460 12.0092 -9.2253 -2.7839 16.2750 -7.9951 -3.7460 110.0317 0.0488 9.0122 -60.8095 9.5811 -37.2891 48.1882 29.3077 -3.0685 2.0250 -11650.4218 -3637.4309 -1188.3993 176.1649 -186.8656 162.0240 -26.5829 37.9963 -4.7298 -2486.3188 -2157.6752 -699.3079 24.8061 21.3698 -21.0557 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS20 APULGAR 2022-11-15T00:00:00.000 0 Wavefunction ipfencarbazone CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2184.3517979 RMSD=7.496e-09 Dipole=0.9895875,0.6315367,-0.0679957 Quadrupole=8.840113,-6.3522288,-2.4878842,12.5385669,-5.0203043,-3.2030261 PG=C01 [X(C18H14Cl2F2N4O2)] 0 -1.5387022358 1.6062474237 0.2820103419 0 -6.6401124729 0.0422810321 -0.6328582749 0 2.7201131028 0.1909493752 2.0403599681 0 1.0593915439 4.3852006212 0.7085037874 0 3.1232435078 -2.8278736063 0.0745564117 0 0.0589910596 -0.7824235001 -1.5520492944 0 3.0612763607 -0.6282583422 -0.5902336322 0 1.1685892578 -1.6598558909 0.3456683059 0 -0.9700115926 -1.357566788 0.4735281197 0 -0.5814570278 -1.9311042784 1.6794595432 0 4.4449911437 -0.6260330141 -1.1818601772 0 2.5061034719 0.651600102 -0.2714165792 0 2.5456896985 -1.7624024147 -0.0701027088 0 4.6144907166 -1.6840272201 -2.2687725543 0 5.5004166759 -0.701716359 -0.0790767355 0 0.0771159855 -1.1930356492 -0.4001602137 0 2.3682553358 1.0546379154 1.0568926077 0 2.1496263304 1.5562670782 -1.2718359016 0 0.6932922043 -2.106594857 1.5596214983 0 -2.3214418419 -1.0183977542 0.2116581706 0 1.8774100596 2.2970051774 1.4169701347 0 1.6687671473 2.8213371712 -0.953502816 0 1.5419507133 3.1569215056 0.3849548962 0 -2.71088309 0.3197838726 0.0845679657 0 -3.2773386425 -2.0242744906 0.0871754154 0 -4.033833904 0.6535143128 -0.1835422848 0 -4.6078064827 -1.7115465553 -0.1633907633 0 -4.9633202179 -0.3735895902 -0.3015316959 0 4.5147863386 0.3515119875 -1.6590503733 0 3.8027555609 -1.62691317 -2.9978213869 0 5.5554327855 -1.4907556935 -2.7898000219 0 4.652238336 -2.6936111471 -1.8605763001 0 5.4632348958 -1.6631302744 0.4360579934 0 5.3524734839 0.0968112401 0.6524871416 0 6.4929497111 -0.582651258 -0.5207459095 0 2.2502306141 1.2580892701 -2.307239815 0 1.3311708864 -2.531209306 2.3177261255 0 1.7706904012 2.5782843441 2.4560005622 0 1.3836137854 3.5277583863 -1.7217398762 0 -2.9685122167 -3.0574906965 0.1845849 0 -4.328825783 1.6887394924 -0.2845350174 0 -5.3478238914 -2.4947014394 -0.2598246488 Gaussian 16 15-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C18H14Cl2F2N4O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 413.1210063999997 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;4;7;8;9;10;5;6;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0Cl0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5387,1.6062,.282;-6.6401,.0423,-.6329;2.7201,.1909,2.0404;1.0594,4.3852,.7085;3.1232,-2.8279,.0746;.059,-.7824,-1.552;3.0613,-.6283,-.5902;1.1686,-1.6599,.3457;-.97,-1.3576,.4735;-.5815,-1.9311,1.6795;4.445,-.626,-1.1819;2.5061,.6516,-.2714;2.5457,-1.7624,-.0701;4.6145,-1.684,-2.2688;5.5004,-.7017,-.0791;.0771,-1.193,-.4002;2.3683,1.0546,1.0569;2.1496,1.5563,-1.2718;.6933,-2.1066,1.5596;-2.3214,-1.0184,.2117;1.8774,2.297,1.417;1.6688,2.8213,-.9535;1.542,3.1569,.385;-2.7109,.3198,.0846;-3.2773,-2.0243,.0872;-4.0338,.6535,-.1835;-4.6078,-1.7115,-.1634;-4.9633,-.3736,-.3015;4.5148,.3515,-1.659;3.8028,-1.6269,-2.9978;5.5554,-1.4908,-2.7898;4.6522,-2.6936,-1.8606;5.4632,-1.6631,.4361;5.3525,.0968,.6525;6.493,-.5827,-.5207;2.2502,1.2581,-2.3072;1.3312,-2.5312,2.3177;1.7707,2.5783,2.456;1.3836,3.5278,-1.7217;-2.9685,-3.0575,.1846;-4.3288,1.6887,-.2845;-5.3478,-2.4947,-.2598; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/ipfencar #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum ipfencarbazone CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 35 19 19 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 744 A 716 A 716 1154 744 109 109 3059.4270775502 42 42 42 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 -0.0571414051 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.413627 0.000000 4.819997 9.735606 0.000000 3.828129 8.941061 4.703571 0.000000 6.437251 10.201046 3.624940 7.529264 0.000000 3.409127 6.811978 4.575416 5.728459 4.027326 0.000000 5.187835 9.724628 2.776241 5.552390 2.298716 3.156354 0.000000 4.242748 8.051746 2.950371 6.056920 2.293129 2.366945 2.349972 0.000000 3.023952 5.944216 4.297660 6.095332 4.367576 2.343630 4.232583 2.163641 0.000000 3.921994 6.778523 3.941285 6.597791 4.135785 3.488881 4.485356 2.217033 1.390752 0.000000 6.552143 11.118794 3.745046 6.336263 2.858969 4.404372 1.504890 3.759913 5.709440 5.929211 0.000000 4.192623 9.173613 2.366920 4.122256 3.550675 3.112042 1.431048 2.740906 4.083512 4.473177 2.494101 0.000000 5.306038 9.378301 2.880982 6.372467 1.220542 3.056173 1.350055 1.442147 3.580444 3.587266 2.476830 2.422706 0.000000 7.429279 11.503150 5.066836 7.637960 3.003896 4.698847 2.518852 4.325520 6.230045 6.530502 1.526257 3.726913 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0.2839028 0.1000341 0.0841675 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= 716 RedAO= T EigKep= 1.75D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 8.86D-07 NBFU= 712 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= 719 719 719 719 719 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -2184.35179791938 -2184.35179792 1 2.177288255336e+03 -1.126102203424e+04 3.839997002143e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773746772 LenY= 3773192492 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 4.7581 260.58 0.0454 0.000 105 110 0.10048 108 110 0.14169 109 110 0.66842 -2184.17694199 2 Singlet-A 4.8367 256.34 0.0252 0.000 107 110 0.25106 108 112 0.14279 109 111 0.55854 109 112 0.23058 3 Singlet-A 4.9098 252.53 0.0670 0.000 105 110 0.10003 106 111 0.12645 107 110 0.19964 108 110 0.14914 108 111 0.17142 108 113 -0.12119 109 111 -0.33904 109 112 0.46824 4 Singlet-A 5.0878 243.69 0.0477 0.000 108 110 0.61822 108 111 0.14595 108 112 -0.15746 109 110 -0.11646 109 111 0.10033 109 112 -0.11721 109 113 -0.10769 5 Singlet-A 5.1303 241.67 0.0615 0.000 105 111 0.12380 106 110 0.10293 106 111 0.12555 106 112 -0.12753 106 114 0.11056 108 111 0.47628 108 112 -0.10236 108 113 -0.24995 109 112 -0.17447 109 113 0.18949 6 Singlet-A 5.2213 237.46 0.0199 0.000 105 111 -0.17181 105 112 -0.12997 106 112 0.17931 107 110 0.38874 107 112 0.21530 108 113 0.11547 109 111 -0.16763 109 112 -0.36818 7 Singlet-A 5.2794 234.84 0.0321 0.000 106 111 0.16874 108 110 0.22096 108 111 -0.36262 108 112 0.17617 108 113 -0.20041 109 113 0.40126 8 Singlet-A 5.4097 229.19 0.0014 0.000 107 110 -0.18752 108 111 0.17751 108 112 0.60862 109 112 -0.10398 109 113 -0.11841 9 Singlet-A 5.4544 227.31 0.0525 0.000 105 110 -0.12047 106 111 -0.18724 107 112 -0.12726 108 111 0.14164 108 113 0.37306 109 113 0.47190 10 Singlet-A 5.5505 223.38 0.1010 0.000 105 110 0.27554 106 110 -0.33339 107 110 -0.28144 107 111 0.22515 107 112 0.35115 PT71091.800S 2022-11-15T23:59:18.000 -101.56974 -101.56737 -24.71300 -24.70501 -19.12844 -19.12074 -14.40987 -14.39839 -14.37794 -14.36859 -10.34129 -10.33163 -10.28447 -10.27881 -10.26350 -10.26302 -10.25855 -10.24820 -10.23868 -10.22169 -10.20734 -10.20464 -10.20085 -10.20080 -10.19900 -10.19284 -10.15736 -10.15698 -9.48463 -9.48194 -7.24934 -7.24652 -7.23940 -7.23891 -7.23685 -7.23638 -1.25200 -1.24241 -1.12458 -1.08696 -1.04941 -0.98537 -0.96333 -0.92316 -0.89126 -0.88580 -0.86860 -0.83810 -0.79796 -0.78155 -0.77392 -0.76805 -0.75783 -0.70362 -0.69132 -0.67677 -0.65910 -0.65454 -0.64228 -0.63001 -0.61086 -0.58880 -0.58381 -0.56837 -0.56081 -0.54325 -0.53118 -0.51656 -0.51308 -0.50425 -0.49156 -0.48869 -0.48331 -0.48075 -0.47910 -0.46975 -0.46480 -0.46321 -0.46095 -0.45462 -0.45385 -0.44513 -0.42845 -0.42367 -0.41412 -0.40908 -0.40484 -0.39653 -0.39543 -0.38709 -0.38314 -0.38183 -0.37709 -0.37117 -0.36315 -0.35612 -0.35124 -0.34492 -0.33671 -0.33240 -0.32801 -0.31260 -0.30316 -0.29377 -0.28111 -0.27509 -0.26999 -0.25770 -0.25174 -0.05031 -0.04599 -0.04135 -0.03028 -0.01810 -0.01179 -0.00368 0.00229 0.00984 0.01389 0.01689 0.02305 0.02750 0.02926 0.03372 0.03639 0.03826 0.03975 0.04396 0.04769 0.05388 0.05442 0.05597 0.06205 0.06279 0.06832 0.07192 0.07757 0.07929 0.08040 0.08393 0.09123 0.09230 0.09737 0.10018 0.10327 0.10590 0.10815 0.10950 0.11333 0.11727 0.11942 0.12074 0.12232 0.12471 0.12882 0.13073 0.13450 0.13919 0.14078 0.14413 0.14605 0.14731 0.15112 0.15323 0.15784 0.15806 0.16015 0.16422 0.16701 0.16967 0.17138 0.17222 0.17705 0.18178 0.18227 0.18412 0.18696 0.19038 0.19175 0.19495 0.19800 0.20064 0.20352 0.20516 0.20743 0.20987 0.21308 0.21331 0.21953 0.22005 0.22349 0.22530 0.22731 0.22993 0.23049 0.23465 0.23690 0.23963 0.24049 0.24320 0.24686 0.25107 0.25249 0.25301 0.25613 0.25648 0.26349 0.26545 0.26602 0.27034 0.27074 0.27460 0.27502 0.27988 0.28211 0.28714 0.29100 0.29468 0.30006 0.30251 0.30318 0.30702 0.30903 0.31007 0.31154 0.31873 0.32209 0.32555 0.32677 0.32798 0.33476 0.33692 0.33851 0.34663 0.35019 0.35523 0.35734 0.35935 0.36509 0.36740 0.37231 0.37580 0.37874 0.38164 0.38590 0.38880 0.39637 0.40229 0.40596 0.41072 0.41629 0.41804 0.42265 0.42441 0.42883 0.43741 0.44231 0.44576 0.44831 0.45350 0.45620 0.46626 0.47145 0.47771 0.48254 0.48852 0.49413 0.49962 0.50288 0.50389 0.51025 0.51114 0.52042 0.52525 0.54016 0.55062 0.55380 0.55647 0.56043 0.56359 0.56533 0.56981 0.57372 0.58452 0.58713 0.59098 0.59982 0.60204 0.60587 0.60890 0.61134 0.61890 0.62766 0.63081 0.63539 0.64354 0.65141 0.65618 0.65773 0.66432 0.66810 0.67485 0.67764 0.68511 0.68596 0.68844 0.69482 0.69598 0.69900 0.70640 0.70826 0.71137 0.71986 0.72621 0.72704 0.73360 0.73766 0.74197 0.74326 0.74854 0.75398 0.75802 0.76015 0.76648 0.77198 0.78066 0.78691 0.80222 0.80823 0.81459 0.82693 0.82899 0.83791 0.84365 0.84748 0.85127 0.85284 0.85622 0.86074 0.86105 0.87275 0.87671 0.88269 0.88870 0.89609 0.90002 0.90764 0.91213 0.91418 0.92145 0.92381 0.92818 0.93329 0.93493 0.94996 0.95614 0.96123 0.96715 0.97841 0.98371 0.98600 0.98887 0.99717 1.00319 1.00750 1.01511 1.02452 1.03023 1.04451 1.05204 1.05606 1.06019 1.06365 1.06952 1.07845 1.08518 1.08986 1.09884 1.10614 1.12364 1.13447 1.13758 1.15302 1.15710 1.16585 1.17133 1.18261 1.18790 1.20534 1.21151 1.21812 1.22866 1.23647 1.24110 1.25349 1.26388 1.26465 1.27393 1.28334 1.28975 1.29296 1.29796 1.30312 1.31874 1.32634 1.33302 1.34491 1.37798 1.38627 1.40506 1.40963 1.42226 1.42800 1.43921 1.45324 1.45878 1.46446 1.47000 1.47798 1.48068 1.49591 1.50167 1.51011 1.51430 1.51852 1.52459 1.53801 1.54650 1.55147 1.55750 1.56298 1.57151 1.57301 1.58335 1.58701 1.58992 1.60367 1.60717 1.61130 1.61360 1.61991 1.62500 1.63165 1.64036 1.64801 1.65343 1.65930 1.67709 1.68073 1.68232 1.68964 1.69692 1.71262 1.71746 1.72379 1.73397 1.74358 1.75048 1.75510 1.76681 1.77403 1.78347 1.79557 1.80626 1.81414 1.81828 1.82147 1.83342 1.84711 1.86196 1.87008 1.88164 1.88552 1.88918 1.89977 1.90863 1.92092 1.92957 1.93335 1.94034 1.94680 1.96054 1.96600 1.96890 1.97926 1.98493 2.00031 2.01079 2.02255 2.02784 2.04721 2.05423 2.05861 2.06579 2.06745 2.08343 2.10135 2.10503 2.11754 2.12837 2.13426 2.14272 2.15088 2.16321 2.17745 2.19675 2.20701 2.22928 2.23130 2.25687 2.26392 2.27328 2.27875 2.28385 2.29957 2.30887 2.31624 2.32563 2.33354 2.36368 2.37647 2.38387 2.39472 2.40718 2.42017 2.43306 2.45302 2.46249 2.47191 2.48096 2.49296 2.50891 2.52381 2.53345 2.53644 2.55220 2.55632 2.56082 2.56449 2.57844 2.58574 2.60091 2.61228 2.61407 2.62237 2.63282 2.63554 2.64616 2.66214 2.66589 2.67657 2.69983 2.71765 2.72323 2.72660 2.73571 2.74917 2.75464 2.76372 2.76749 2.77417 2.77644 2.78267 2.79134 2.80166 2.80470 2.81216 2.81861 2.82158 2.83677 2.84546 2.85215 2.86152 2.87094 2.88319 2.89414 2.89730 2.90063 2.91079 2.92312 2.93528 2.94330 2.95688 2.95894 2.96952 2.97506 2.98135 3.00653 3.01805 3.03173 3.05728 3.07379 3.11368 3.12591 3.13802 3.14865 3.15646 3.17922 3.19373 3.20953 3.22167 3.24481 3.33356 3.33667 3.35001 3.35994 3.38511 3.39809 3.42301 3.44462 3.45320 3.48699 3.51166 3.53174 3.53383 3.56030 3.57894 3.58758 3.62245 3.64525 3.67723 3.71469 3.71875 3.74454 3.76397 3.77487 3.79504 3.80150 3.81536 3.81885 3.85361 3.85771 3.86340 3.89005 3.89847 3.91388 3.94045 3.96110 3.96632 3.97045 4.00721 4.04215 4.07055 4.07771 4.08400 4.10609 4.10850 4.12019 4.14326 4.16641 4.17972 4.21444 4.32321 4.58290 4.72625 4.77684 4.82501 4.82997 4.85132 4.88252 4.92052 5.07930 5.11439 5.14248 5.15998 5.26696 5.32630 5.49307 5.79575 5.84678 6.34557 6.40858 6.43904 6.51567 6.71742 6.81216 9.76774 9.89112 23.51015 23.58608 23.82970 23.87338 23.88177 23.89077 23.91782 23.91806 23.95020 23.95767 23.98881 24.01730 24.02380 24.05060 24.06129 24.09124 24.14816 24.17655 25.82333 26.00656 26.11035 26.38879 26.58022 26.98295 35.49638 35.52907 35.60707 35.65305 50.02752 50.05129 66.80643 66.82734 215.75830 215.90243 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl Cl F F O O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.576224 0.387886 -0.115829 -0.156125 -0.340473 -0.388092 0.578479 -0.136093 0.453222 -0.140991 0.076499 -0.401445 0.411620 -0.450398 -0.545840 0.024821 -0.192791 -0.244627 0.099118 -1.231975 -0.005212 -0.089761 -0.218640 -0.305604 0.234135 -0.230959 -0.800097 0.552542 0.196011 0.163588 0.168258 0.171227 0.174309 0.162382 0.171786 0.197314 0.223487 0.195814 0.185767 0.187324 0.205738 0.197402 -0.00000 2.5184 1.5839 -0.2862 2.9888 -159.4384 -180.6728 -174.2314 16.2750 -7.9951 -3.7460 12.0092 -9.2253 -2.7839 16.2750 -7.9951 -3.7460 110.0317 0.0488 9.0122 -60.8095 9.5811 -37.2891 48.1882 29.3077 -3.0685 2.0250 -11650.4218 -3637.4309 -1188.3993 176.1649 -186.8656 162.0240 -26.5829 37.9963 -4.7298 -2486.3188 -2157.6752 -699.3079 24.8061 21.3698 -21.0557 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS20 APULGAR 2022-11-15T00:00:00.000 0 Electronic spectrum ipfencarbazone CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2184.3517979 RMSD=7.296e-09 PG=C01 [X(C18H14Cl2F2N4O2)] 0 -1.5387022358 1.6062474237 0.2820103419 0 -6.6401124729 0.0422810321 -0.6328582749 0 2.7201131028 0.1909493752 2.0403599681 0 1.0593915439 4.3852006212 0.7085037874 0 3.1232435078 -2.8278736063 0.0745564117 0 0.0589910596 -0.7824235001 -1.5520492944 0 3.0612763607 -0.6282583422 -0.5902336322 0 1.1685892578 -1.6598558909 0.3456683059 0 -0.9700115926 -1.357566788 0.4735281197 0 -0.5814570278 -1.9311042784 1.6794595432 0 4.4449911437 -0.6260330141 -1.1818601772 0 2.5061034719 0.651600102 -0.2714165792 0 2.5456896985 -1.7624024147 -0.0701027088 0 4.6144907166 -1.6840272201 -2.2687725543 0 5.5004166759 -0.701716359 -0.0790767355 0 0.0771159855 -1.1930356492 -0.4001602137 0 2.3682553358 1.0546379154 1.0568926077 0 2.1496263304 1.5562670782 -1.2718359016 0 0.6932922043 -2.106594857 1.5596214983 0 -2.3214418419 -1.0183977542 0.2116581706 0 1.8774100596 2.2970051774 1.4169701347 0 1.6687671473 2.8213371712 -0.953502816 0 1.5419507133 3.1569215056 0.3849548962 0 -2.71088309 0.3197838726 0.0845679657 0 -3.2773386425 -2.0242744906 0.0871754154 0 -4.033833904 0.6535143128 -0.1835422848 0 -4.6078064827 -1.7115465553 -0.1633907633 0 -4.9633202179 -0.3735895902 -0.3015316959 0 4.5147863386 0.3515119875 -1.6590503733 0 3.8027555609 -1.62691317 -2.9978213869 0 5.5554327855 -1.4907556935 -2.7898000219 0 4.652238336 -2.6936111471 -1.8605763001 0 5.4632348958 -1.6631302744 0.4360579934 0 5.3524734839 0.0968112401 0.6524871416 0 6.4929497111 -0.582651258 -0.5207459095 0 2.2502306141 1.2580892701 -2.307239815 0 1.3311708864 -2.531209306 2.3177261255 0 1.7706904012 2.5782843441 2.4560005622 0 1.3836137854 3.5277583863 -1.7217398762 0 -2.9685122167 -3.0574906965 0.1845849 0 -4.328825783 1.6887394924 -0.2845350174 0 -5.3478238914 -2.4947014394 -0.2598246488 Gaussian 16 15-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C18H14Cl2F2N4O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 413.1210063999997 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;4;7;8;9;10;5;6;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0Cl0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5387,1.6062,.282;-6.6401,.0423,-.6329;2.7201,.1909,2.0404;1.0594,4.3852,.7085;3.1232,-2.8279,.0746;.059,-.7824,-1.552;3.0613,-.6283,-.5902;1.1686,-1.6599,.3457;-.97,-1.3576,.4735;-.5815,-1.9311,1.6795;4.445,-.626,-1.1819;2.5061,.6516,-.2714;2.5457,-1.7624,-.0701;4.6145,-1.684,-2.2688;5.5004,-.7017,-.0791;.0771,-1.193,-.4002;2.3683,1.0546,1.0569;2.1496,1.5563,-1.2718;.6933,-2.1066,1.5596;-2.3214,-1.0184,.2117;1.8774,2.297,1.417;1.6688,2.8213,-.9535;1.542,3.1569,.385;-2.7109,.3198,.0846;-3.2773,-2.0243,.0872;-4.0338,.6535,-.1835;-4.6078,-1.7115,-.1634;-4.9633,-.3736,-.3015;4.5148,.3515,-1.659;3.8028,-1.6269,-2.9978;5.5554,-1.4908,-2.7898;4.6522,-2.6936,-1.8606;5.4632,-1.6631,.4361;5.3525,.0968,.6525;6.493,-.5827,-.5207;2.2502,1.2581,-2.3072;1.3312,-2.5312,2.3177;1.7707,2.5783,2.456;1.3836,3.5278,-1.7217;-2.9685,-3.0575,.1846;-4.3288,1.6887,-.2845;-5.3478,-2.4947,-.2598; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/ipfencar #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point ipfencarbazone CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 35 19 19 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1402 A 1234 A 1234 1812 1402 109 109 3059.4270775502 42 42 42 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 -0.0571414051 PCM SMD-Coulomb. 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5.580681 8.594733 8.581741 6.321083 3.400111 8.830408 8.830289 8.934516 3.872130 2.151423 3.412279 1.081784 2.156084 10.360012 9.590766 11.237869 10.129325 10.865301 11.047380 11.996997 8.718129 7.159195 9.153368 9.149835 2.485026 4.305827 0.000000 C18H14Cl2F2N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 413.1210063999997 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0.2839028 0.1000341 0.0841675 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= 1234 RedAO= T EigKep= 1.18D-06 NBF= 1234 NBsUse= 1228 1.00D-06 EigRej= 9.45D-07 NBFU= 1228 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= 1350 1344 1350 1350 1350 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -2184.35590738409 -2184.44708274879 -0.091175364709 -2184.44699951233 0.000083236464 -2184.44761645277 -0.000616940439 -2184.44769895526 -0.000082502495 -2184.44770424797 -0.000005292703 -2184.44770561413 -0.000001366159 -2184.44770565705 -0.000000042919 -2184.44770566706 -0.000000010019 -2184.44770566765 -0.000000000584 -2184.44770566813 -0.000000000481 -2184.44770566779 0.000000000336 -2184.44770567 12 2.176852677189e+03 -1.126125005319e+04 3.840564691487e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3770907544 LenY= 3768940538 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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5.14794 5.15607 5.17935 5.18745 5.20824 5.22529 5.23772 5.26008 5.26084 5.27558 5.27943 5.29854 5.31366 5.31908 5.33593 5.35032 5.35591 5.42653 5.43121 5.47446 5.47871 5.49371 5.50904 5.51451 5.53127 5.54945 5.57252 5.60789 5.64284 5.65734 5.67964 5.70180 5.70714 5.73211 5.74208 5.79762 5.81570 5.82188 5.82591 5.83713 5.84260 5.85585 5.86322 5.88498 5.91724 5.93282 5.95208 6.00309 6.01702 6.04786 6.07360 6.08918 6.14072 6.17059 6.22330 6.32679 6.34699 6.37248 6.41981 6.48364 6.48884 6.53622 6.56065 6.59837 6.62072 6.64088 6.64743 6.67184 6.72419 6.74015 6.75234 6.76555 6.82811 6.83579 6.89301 6.90564 6.92547 6.93217 6.95643 6.99661 7.05308 7.08557 7.10265 7.10692 7.12159 7.13315 7.15260 7.16502 7.18850 7.19642 7.20865 7.21778 7.25546 7.26898 7.27333 7.28245 7.28801 7.29330 7.30163 7.31583 7.32617 7.33191 7.34774 7.35785 7.36329 7.37503 7.38395 7.39560 7.41301 7.41809 7.42131 7.43560 7.44408 7.44998 7.45577 7.46585 7.48807 7.49546 7.50632 7.51495 7.57416 7.58456 7.59486 7.60234 7.61039 7.61690 7.62023 7.63863 7.64913 7.66460 7.69521 7.71272 7.72343 7.73619 7.76307 7.78167 7.80612 7.83623 7.83790 7.86368 7.88113 7.91194 7.92769 7.93338 7.96574 7.97332 7.99115 7.99213 8.00469 8.02288 8.04426 8.07409 8.10311 8.13690 8.14765 8.21430 8.24542 8.25151 8.26721 8.27030 8.29751 8.30458 8.35795 8.37808 8.39614 8.41291 8.41666 8.43343 8.46893 8.54583 8.55717 8.57686 8.89051 8.93694 9.34848 9.36697 10.01885 10.17503 10.20227 10.45066 10.52234 10.52764 10.60862 10.64546 10.67760 10.69166 10.71782 10.76677 10.77067 10.93994 11.00817 11.06932 11.20128 11.29264 11.39548 11.48637 11.52289 12.22758 14.42558 14.46281 14.47293 14.49066 14.68139 14.70017 14.86564 14.87875 15.10597 15.12380 19.32337 19.35054 19.38860 19.39393 19.41715 19.42032 19.47387 19.51177 19.74101 19.77686 23.96975 24.11634 24.32573 24.41426 24.54075 24.91633 24.95472 24.98094 25.00994 25.09069 25.21375 25.26548 25.34779 25.39191 25.39726 25.43980 25.77791 25.81682 26.02350 26.30025 26.93081 27.44233 28.10365 28.62283 36.10803 36.19030 36.22989 36.29067 50.47646 50.49174 67.03216 67.06906 216.02354 216.24739 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl Cl F F O O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.421475 -0.305851 -0.575396 -0.527478 -0.792590 -0.862228 0.008033 -0.686783 -0.330678 -0.665136 -0.264287 0.311067 1.209062 -0.317454 -0.409963 1.290577 0.392661 -0.002808 0.575171 -0.523276 -0.344193 -0.143587 0.116751 0.507638 0.406296 -0.467277 -0.632829 0.930016 0.169065 0.163747 0.165827 0.187212 0.179488 0.180375 0.166718 0.189084 0.239108 0.186681 0.177056 0.173131 0.174573 0.173951 -0.00000 2.5162 1.6272 -0.1675 3.0012 -159.3572 -179.7696 -173.5660 16.1703 -7.7915 -3.6252 11.5404 -8.8720 -2.6684 16.1703 -7.7915 -3.6252 110.4250 3.6534 9.8189 -60.0554 9.8279 -35.3996 47.4218 28.8469 -2.5167 1.9603 -11649.8600 -3607.7272 -1185.8716 178.0331 -184.0315 161.4146 -23.6457 40.7055 -4.4027 -2482.3541 -2150.0519 -699.1386 24.4616 22.0174 -20.6865 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS20 APULGAR 2022-11-16T00:00:00.000 0 Single Point ipfencarbazone CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2184.4477057 RMSD=4.125e-09 Dipole=0.988962,0.6447813,-0.0201108 Quadrupole=8.493384,-6.1051304,-2.3882536,12.4487214,-4.8733442,-3.0996963 PG=C01 [X(C18H14Cl2F2N4O2)] 0 -1.5387022358 1.6062474237 0.2820103419 0 -6.6401124729 0.0422810321 -0.6328582749 0 2.7201131028 0.1909493752 2.0403599681 0 1.0593915439 4.3852006212 0.7085037874 0 3.1232435078 -2.8278736063 0.0745564117 0 0.0589910596 -0.7824235001 -1.5520492944 0 3.0612763607 -0.6282583422 -0.5902336322 0 1.1685892578 -1.6598558909 0.3456683059 0 -0.9700115926 -1.357566788 0.4735281197 0 -0.5814570278 -1.9311042784 1.6794595432 0 4.4449911437 -0.6260330141 -1.1818601772 0 2.5061034719 0.651600102 -0.2714165792 0 2.5456896985 -1.7624024147 -0.0701027088 0 4.6144907166 -1.6840272201 -2.2687725543 0 5.5004166759 -0.701716359 -0.0790767355 0 0.0771159855 -1.1930356492 -0.4001602137 0 2.3682553358 1.0546379154 1.0568926077 0 2.1496263304 1.5562670782 -1.2718359016 0 0.6932922043 -2.106594857 1.5596214983 0 -2.3214418419 -1.0183977542 0.2116581706 0 1.8774100596 2.2970051774 1.4169701347 0 1.6687671473 2.8213371712 -0.953502816 0 1.5419507133 3.1569215056 0.3849548962 0 -2.71088309 0.3197838726 0.0845679657 0 -3.2773386425 -2.0242744906 0.0871754154 0 -4.033833904 0.6535143128 -0.1835422848 0 -4.6078064827 -1.7115465553 -0.1633907633 0 -4.9633202179 -0.3735895902 -0.3015316959 0 4.5147863386 0.3515119875 -1.6590503733 0 3.8027555609 -1.62691317 -2.9978213869 0 5.5554327855 -1.4907556935 -2.7898000219 0 4.652238336 -2.6936111471 -1.8605763001 0 5.4632348958 -1.6631302744 0.4360579934 0 5.3524734839 0.0968112401 0.6524871416 0 6.4929497111 -0.582651258 -0.5207459095 0 2.2502306141 1.2580892701 -2.307239815 0 1.3311708864 -2.531209306 2.3177261255 0 1.7706904012 2.5782843441 2.4560005622 0 1.3836137854 3.5277583863 -1.7217398762 0 -2.9685122167 -3.0574906965 0.1845849 0 -4.328825783 1.6887394924 -0.2845350174 0 -5.3478238914 -2.4947014394 -0.2598246488