Gaussian 16 GINC-BELVIS23 APULGAR Optimization ipfencarbazone CONF2 water EM64L-G16RevC.01 14-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:-1.4808,1.5066,-.1903;-6.5096,.1216,1.0473;2.6238,.0694,-2.1498;1.0684,4.2561,-.7926;3.0428,-2.9157,-.2749;.1368,-.8218,1.5398;3.0586,-.7445,.4309;1.1108,-1.7338,-.3931;-1.0083,-1.4223,-.3892;-.7155,-2.0206,-1.5815;4.4912,-.8155,.8112;2.5065,.5318,.1453;2.4908,-1.857,-.0741;4.789,-.0053,2.0603;5.3828,-.4083,-.3517;.0855,-1.2466,.4054;2.3246,.9322,-1.1733;2.1706,1.4344,1.1465;.5507,-2.2074,-1.5523;-2.3207,-1.0556,-.0497;1.8334,2.1732,-1.5184;1.6969,2.6993,.8413;1.5375,3.0421,-.4869;-2.6612,.2864,.0924;-3.291,-2.0273,.1421;-3.9491,.658,.4406;-4.5879,-1.6753,.4697;-4.8997,-.3334,.623;4.6773,-1.8608,1.0501;4.7274,1.0694,1.8894;4.1262,-.2695,2.8839;5.8091,-.225,2.3753;6.4279,-.533,-.0681;5.2402,.64,-.6195;5.2048,-1.0213,-1.2348;2.2795,1.147,2.182;1.1206,-2.6622,-2.346;1.6961,2.4503,-2.5555;1.4435,3.3983,1.626;-3.0273,-3.0707,.034;-4.2046,1.7021,.5555;-5.3374,-2.44,.6156; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4393104/Gau-21319.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4393104/" 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 CONF2 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 1.7211 1.7259 1.337 1.3369 1.2107 1.2124 1.4839 1.4197 1.3473 1.4218 1.3879 1.3717 1.3658 1.3633 1.4043 1.2802 1.5183 1.5208 1.0883 1.39 1.3892 1.0899 1.0897 1.09 1.09 1.0914 1.0897 1.3786 1.3847 1.0801 1.0777 1.3919 1.3866 1.3808 1.0822 1.3809 1.0811 1.3848 1.3831 1.0816 1.3856 1.0811 1.3862 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 27 118.0337 117.608 120.2061 128.1956 123.7788 107.8073 113.1616 121.7216 125.1127 104.8338 112.0025 110.9317 105.5006 111.7885 107.3617 108.9514 120.0486 122.2178 117.7031 126.3048 118.7605 114.9344 112.711 111.911 108.2883 108.8526 107.2698 107.5754 109.4222 111.6046 111.9135 107.4058 107.6452 108.6709 129.0572 128.6447 102.2402 118.5329 118.5442 122.9176 121.1544 119.5824 119.2632 111.885 123.5145 124.5892 120.3368 120.2989 119.3639 117.1158 121.039 121.8433 118.5727 120.7227 120.6985 118.4097 119.0721 122.5157 119.9358 119.2677 120.7894 120.7042 119.4416 119.8541 118.6322 120.376 120.9883 118.9132 120.1469 120.9346 118.9273 119.4888 121.5836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 59.6098 -66.065 176.1007 -143.2164 91.1089 -26.7255 101.1602 -76.7833 -55.4006 126.6559 -1.4638 178.7601 155.1942 -24.5819 129.8749 -50.331 -44.0851 135.7091 0.0227 -177.3667 174.7519 -2.6375 177.4516 -3.7258 2.4344 -178.7429 -0.7825 179.9205 -175.2457 2.1588 4.0233 -178.5722 -113.9818 65.7717 66.8083 -113.4382 -1.0351 -179.8428 -70.4251 52.6619 171.0679 54.7789 177.8658 -63.7282 174.213 -62.7 55.706 -176.2341 65.029 -57.0064 57.9716 -60.7653 177.1992 -60.5206 -179.2575 58.707 2.948 -177.9052 -179.0171 0.1297 176.6852 -3.3315 -1.3042 178.6791 -179.841 -0.3325 1.0123 -179.4793 1.2795 -179.6106 -178.7039 0.406 1.6581 -179.3188 -178.0978 0.9254 -179.6541 0.3642 0.1018 -179.8799 179.5403 -1.0461 0.0361 179.4497 179.3441 -0.0658 0.234 -179.1759 177.9479 -1.3753 -1.0817 179.5951 -0.933 179.8954 179.0486 -0.123 -179.617 0.2272 -0.2981 179.5461 -179.385 0.7716 -0.2202 179.9365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3094.0606269838 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= 1.61D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 7.77D-07 NBFU= 712 Berny optimization. local minimum Step number 26 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00374 0.00476 0.00495 0.00566 0.00817 0.01201 0.01656 0.01866 0.02052 0.02077 0.02119 0.02227 0.02259 0.02268 0.02278 0.02280 0.02286 0.02287 0.02296 0.02316 0.02330 0.02356 0.02361 0.02399 0.02478 0.02520 0.02867 0.03153 0.03507 0.03841 0.04602 0.04795 0.05538 0.05626 0.05822 0.05926 0.06214 0.06400 0.07395 0.08022 0.15520 0.15919 0.15976 0.15994 0.16000 0.16001 0.16004 0.16007 0.16009 0.16026 0.16034 0.16051 0.16078 0.18424 0.19746 0.20692 0.22414 0.22472 0.23402 0.23519 0.24083 0.24515 0.24599 0.24666 0.24975 0.24993 0.25002 0.25084 0.25154 0.25484 0.26056 0.26333 0.27253 0.29708 0.30414 0.30639 0.32751 0.33309 0.34672 0.34816 0.34819 0.34844 0.34856 0.34890 0.35133 0.35726 0.35800 0.35863 0.35874 0.35910 0.36070 0.36264 0.37642 0.39364 0.41253 0.43302 0.43354 0.43773 0.43998 0.44439 0.45421 0.45695 0.46820 0.47551 0.47827 0.48123 0.48142 0.48525 0.48843 0.49199 0.50607 0.51007 0.54520 0.55440 0.57773 0.58260 0.69610 0.98065 0.99732 1.15140 -9.00118442e-10 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 3.30953 3.32455 2.56013 2.56703 2.30804 2.31085 2.84226 2.71032 2.55435 2.72324 2.64841 2.60434 2.62733 2.59682 2.67922 2.44222 2.88071 2.88778 2.05792 2.63801 2.63566 2.06389 2.06346 2.06459 2.06486 2.06669 2.06334 2.61265 2.62901 2.04167 2.03709 2.64437 2.63324 2.61745 2.04404 2.61673 2.04438 2.62807 2.62557 2.04616 2.62715 2.04313 2.62922 2.04430 2.07250 2.04414 2.10289 2.23072 2.16525 1.88470 1.96905 2.12230 2.19074 1.82518 1.95132 1.92090 1.82319 1.96012 1.89367 1.90909 2.09382 2.13050 2.05864 2.20643 2.07271 2.00404 1.95312 1.94748 1.88746 1.90131 1.88245 1.88985 1.90904 1.93343 1.93959 1.88699 1.89362 1.89998 2.24442 2.25094 1.78722 2.07011 2.06615 2.14679 2.11032 2.07900 2.09382 1.95754 2.14509 2.18033 2.10867 2.09023 2.08427 2.03529 2.11751 2.13039 2.06464 2.12003 2.09834 2.05916 2.07345 2.15051 2.10156 2.07386 2.10771 2.10693 2.07730 2.09895 2.06645 2.10311 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0.00000 0.00002 -0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00003 0.00003 0.00003 0.00004 -0.00001 -0.00002 0.00002 0.00001 0.00002 0.00003 -0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00000 0.00004 0.00002 -0.00002 -0.00002 -0.00000 -0.00001 -0.00003 -0.00004 -0.00005 -0.00006 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00002 -0.00000 0.00000 0.00002 0.00002 -0.00000 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00000 -0.00003 -0.00002 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 3.30953 3.32454 2.56013 2.56703 2.30804 2.31084 2.84226 2.71032 2.55434 2.72324 2.64841 2.60435 2.62733 2.59683 2.67922 2.44222 2.88071 2.88778 2.05792 2.63801 2.63566 2.06389 2.06346 2.06458 2.06486 2.06669 2.06335 2.61265 2.62901 2.04167 2.03709 2.64437 2.63324 2.61745 2.04404 2.61673 2.04438 2.62807 2.62556 2.04616 2.62714 2.04313 2.62922 2.04430 2.07250 2.04414 2.10289 2.23073 2.16523 1.88470 1.96905 2.12231 2.19074 1.82518 1.95133 1.92089 1.82319 1.96012 1.89367 1.90909 2.09382 2.13050 2.05864 2.20643 2.07271 2.00404 1.95311 1.94748 1.88746 1.90131 1.88245 1.88985 1.90903 1.93343 1.93959 1.88700 1.89363 1.89998 2.24441 2.25094 1.78722 2.07011 2.06615 2.14678 2.11032 2.07900 2.09382 1.95754 2.14509 2.18034 2.10869 2.09021 2.08426 2.03529 2.11751 2.13039 2.06464 2.12002 2.09834 2.05916 2.07345 2.15051 2.10157 2.07384 2.10771 2.10693 2.07730 2.09895 2.06645 2.10311 2.11355 2.07036 2.10387 2.10888 2.07026 2.08249 2.13044 0.95022 -1.24086 2.99461 -2.56483 1.52727 -0.52044 1.72324 -1.39524 -1.03199 2.13271 -0.00271 -3.13950 2.75858 -0.37820 2.18723 -0.95878 -0.86875 2.26843 -0.00347 -3.10997 3.06357 -0.04293 3.10875 -0.05440 0.03824 -3.12491 -0.01470 -3.10885 -3.07019 0.03612 0.02175 3.12807 -2.00054 1.13515 1.19479 -1.95271 -0.01484 -3.13436 -1.19372 0.94184 3.01853 0.97559 3.11115 -1.09535 3.08802 -1.05960 1.01709 -3.07436 1.13049 -0.98401 1.02275 -1.05558 3.11310 -1.08080 3.12406 1.00955 0.04184 -3.11810 -3.12193 0.00132 3.10286 -0.04925 -0.01607 3.11501 3.13652 -0.00691 0.01323 -3.13020 0.01541 3.13672 -3.11557 0.00574 0.02468 -3.12871 -3.11102 0.01877 -3.13914 0.00761 -0.00337 -3.13980 3.13950 -0.01403 -0.00024 3.12942 3.12969 0.00012 0.00812 -3.12144 3.11180 -0.01657 -0.01817 3.13664 -0.01191 -3.14106 3.12446 -0.00470 -3.13653 0.00242 -0.00824 3.13071 -3.13174 0.01250 -0.00263 -3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000238 0.000060 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.755489e-10 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 1.7513 1.7593 1.3548 1.3584 1.2214 1.2228 1.5041 1.4342 1.3517 1.4411 1.4015 1.3782 1.3903 1.3742 1.4178 1.2924 1.5244 1.5281 1.089 1.396 1.3947 1.0922 1.0919 1.0925 1.0927 1.0936 1.0919 1.3826 1.3912 1.0804 1.078 1.3993 1.3934 1.3851 1.0817 1.3847 1.0818 1.3907 1.3894 1.0828 1.3902 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 27 118.7454 117.1207 120.4866 127.8108 124.0596 107.9853 112.8185 121.5991 125.5201 104.5751 111.8026 110.0592 104.4613 112.3067 108.4991 109.3831 119.967 122.0689 117.9513 126.4192 118.7574 114.8229 111.9053 111.5825 108.1434 108.937 107.8562 108.2802 109.3798 110.7772 111.1306 108.1168 108.4966 108.8608 128.5957 128.9695 102.4002 118.6087 118.3814 123.0018 120.9122 119.1181 119.967 112.1588 122.9047 124.9239 120.8181 119.7613 119.4197 116.6133 121.3245 122.0621 118.2951 121.4685 120.2261 117.9812 118.8 123.2154 120.4104 118.8232 120.7631 120.7181 119.0205 120.2607 118.3986 120.4993 121.0976 118.623 120.5431 120.8301 118.6169 119.3176 122.0653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 54.4436 -71.0964 171.5781 -146.9542 87.5058 -29.8196 98.7345 -79.9413 -59.1285 122.1957 -0.1569 -179.882 158.0535 -21.6715 125.3196 -54.9328 -49.7765 129.9711 -0.2 -178.1896 175.5298 -2.4597 178.118 -3.1158 2.1898 -179.044 -0.8442 -178.1252 -175.9079 2.0711 1.2466 179.2256 -114.6206 65.0416 68.459 -111.8788 -0.8482 -179.5848 -68.3942 53.9646 172.9501 55.898 178.2567 -62.7578 176.9316 -60.7097 58.2758 -176.1491 64.7715 -56.3808 58.5983 -60.4811 178.3666 -61.926 178.9947 57.8424 2.3969 -178.6547 -178.8735 0.075 177.7806 -2.8212 -0.9208 178.4774 179.7097 -0.3959 0.7589 -179.3467 0.8841 179.7208 -178.509 0.3277 1.4129 -179.2618 -178.2504 1.0748 -179.8598 0.4361 -0.1929 -179.897 179.8805 -0.8038 -0.0131 179.3027 179.3166 0.0062 0.4649 -178.8455 178.2948 -0.948 -1.041 179.7162 -0.6822 -179.969 179.0182 -0.2685 -179.7102 0.139 -0.4721 179.3771 -179.4356 0.7161 -0.151 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0585996161 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:-1.4808,1.5066,-.1903;-6.5096,.1216,1.0473;2.6238,.0694,-2.1498;1.0684,4.2561,-.7926;3.0428,-2.9157,-.2749;.1368,-.8218,1.5398;3.0586,-.7445,.4309;1.1108,-1.7338,-.3931;-1.0083,-1.4223,-.3892;-.7155,-2.0206,-1.5815;4.4912,-.8155,.8112;2.5065,.5318,.1453;2.4908,-1.857,-.0741;4.789,-.0053,2.0603;5.3828,-.4083,-.3516;.0855,-1.2466,.4054;2.3246,.9322,-1.1733;2.1706,1.4344,1.1465;.5507,-2.2074,-1.5523;-2.3207,-1.0557,-.0497;1.8334,2.1732,-1.5184;1.6969,2.6993,.8413;1.5375,3.0421,-.4869;-2.6612,.2864,.0924;-3.291,-2.0273,.1421;-3.9491,.658,.4406;-4.5879,-1.6753,.4697;-4.8997,-.3334,.623;4.6773,-1.8608,1.0501;4.7274,1.0694,1.8894;4.1262,-.2695,2.8839;5.8091,-.225,2.3753;6.4279,-.533,-.0681;5.2402,.64,-.6195;5.2048,-1.0214,-1.2348;2.2795,1.1471,2.182;1.1206,-2.6622,-2.346;1.6961,2.4503,-2.5555;1.4435,3.3983,1.626;-3.0273,-3.0707,.034;-4.2046,1.7021,.5555;-5.3374,-2.44,.6156; 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5.591971 2.475388 4.473185 6.471173 6.426613 1.520849 3.066585 3.246503 2.516416 0.000000 3.223098 6.766018 3.834556 5.716660 3.463356 1.212389 3.015317 1.387923 1.363339 2.277872 4.445327 3.015273 2.527506 5.138283 5.416453 0.000000 3.972117 9.145045 1.337001 3.573671 4.016147 3.901879 2.433838 3.031464 4.155338 4.257672 3.418580 1.389959 3.002646 4.172282 3.438715 3.500470 0.000000 3.889121 8.779460 3.596419 3.596740 4.658822 3.062990 2.459333 3.678483 4.541420 5.263872 3.249575 1.389228 3.525067 3.124714 3.994814 3.476272 2.378512 0.000000 4.447010 7.875937 3.136565 6.528488 2.888612 3.413548 3.516023 1.371692 2.097496 1.280215 4.801122 3.769626 2.464085 5.988507 5.294112 2.229865 3.625934 4.813514 0.000000 2.700080 4.487381 5.488493 6.344437 5.681352 2.936066 5.409665 3.514627 1.404314 2.419557 6.870281 5.085286 4.877839 7.490161 7.736573 2.456266 5.176193 5.272850 3.439339 0.000000 3.632156 8.966515 2.334401 2.334640 5.376426 4.604573 3.716709 4.129552 4.719975 4.908017 4.628506 2.432076 4.331417 5.127211 4.541340 4.295512 1.378558 2.785901 4.564638 5.462539 0.000000 3.547524 8.604295 4.089254 2.342720 5.880894 3.914104 3.725849 4.638890 5.081304 5.828083 4.490225 2.416104 4.714657 4.285010 4.966463 4.284410 2.752267 1.384655 5.578346 5.570869 2.421504 0.000000 3.399444 8.697089 3.575281 1.336879 6.148698 4.582568 4.182637 4.795864 5.140217 5.648470 5.028936 2.764064 5.008092 5.132904 5.168175 4.614915 2.354232 2.377661 5.446659 5.645238 1.380842 1.380933 0.000000 1.721090 3.968507 5.745058 5.518246 6.551709 3.339503 5.821847 4.306386 2.425692 3.451127 7.272440 5.173857 5.582633 7.711252 8.086221 3.161092 5.184377 5.076966 4.386404 1.391892 5.133873 5.037491 5.055590 0.000000 3.984499 3.974494 6.680866 7.704487 6.409440 3.893140 6.484348 4.443922 2.420613 3.099148 7.904395 6.337273 5.788389 8.547170 8.837488 3.475591 6.482665 6.543829 4.202683 1.386557 6.830972 6.907187 7.029227 2.398460 0.000000 2.685224 2.685547 7.089335 6.296155 7.884767 4.482429 7.146626 5.658391 3.696530 4.660448 8.575929 6.463570 6.932687 8.911600 9.425973 4.461608 6.483749 6.208969 5.694708 2.414234 6.290547 6.017040 6.053682 1.384844 2.780808 0.000000 4.496035 2.693653 7.868528 8.292652 7.766637 4.918927 7.703020 5.763888 3.689898 4.395738 9.126104 7.436901 7.101872 9.656298 10.084410 4.693424 7.568462 7.470306 5.547679 2.407075 7.745795 7.666424 7.790389 2.775410 1.383118 2.419351 0.000000 3.966866 1.725932 8.028297 7.660624 8.399910 5.142493 7.971235 6.254553 4.165767 5.021416 9.405171 7.471902 7.578080 9.800204 10.328918 5.072800 7.551138 7.306738 6.160429 2.761454 7.496949 7.263645 7.352836 2.382559 2.385051 1.385587 1.386189 0.000000 7.127436 11.361160 4.263962 7.337253 2.353668 4.683531 2.061439 3.849537 5.881264 6.002695 1.088269 3.354906 2.458525 2.115567 2.138304 4.677323 4.275405 4.141381 4.890883 7.129454 5.563949 5.451580 6.021501 7.705928 8.021586 9.007169 9.285155 9.707410 0.000000 6.561883 11.308249 4.662649 5.544036 4.837621 4.977192 2.863941 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5.009389 4.107406 4.993312 0.000000 5.365941 8.802485 3.124041 7.090735 2.837019 4.410710 3.891599 2.162313 3.146134 2.089742 4.973856 4.281248 2.772589 6.319102 5.217711 3.262780 3.967988 5.484722 1.077747 4.438007 4.957252 6.263880 6.014124 5.379775 5.104501 6.670052 6.441143 7.105066 4.982512 6.698662 6.489232 7.086112 6.155452 5.554866 4.539602 6.029595 0.000000 4.071543 9.259408 2.587293 2.600561 5.984055 5.469052 4.580605 4.746069 5.196490 5.172317 5.460106 3.410508 5.034115 6.074674 5.159534 5.002814 2.147134 3.868086 4.900223 5.891108 1.082233 3.405946 2.157506 5.538944 7.224813 6.637533 8.103162 7.833057 6.361847 5.554558 6.549062 6.956078 6.121881 4.425566 5.109575 4.948023 5.149074 0.000000 3.928043 8.621108 5.170285 2.593473 6.785136 4.418682 4.604321 5.525060 5.771563 6.656877 5.263884 3.396964 5.621928 4.792236 5.824067 4.990883 3.833304 2.148369 6.505568 6.067554 3.397142 1.081075 2.144762 5.374469 7.352239 6.163979 7.965970 7.427538 6.200559 4.034478 4.715069 5.722590 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9.875569 10.611808 11.157561 11.466147 2.488638 3.083251 3.774559 2.556317 0.000000 6.985845 12.060422 2.938971 5.700526 4.135226 5.838973 2.779327 4.730734 6.584086 6.512264 2.171866 2.899868 3.705428 2.799481 1.093646 5.623782 2.971316 3.798900 5.447640 7.825729 3.895275 4.552496 4.559437 8.077666 8.998555 9.416709 10.224638 10.387097 3.064065 2.600054 3.794113 3.165693 1.770081 0.000000 7.413251 12.085487 2.942188 6.905507 2.931667 5.807426 2.716997 4.181889 6.258691 5.937541 2.174955 3.475924 2.995712 3.485641 1.091875 5.372802 3.554920 4.689970 4.706620 7.630611 4.772808 5.675483 5.673588 8.179479 8.626204 9.564318 9.951864 10.347664 2.488327 3.796617 4.328458 3.760519 1.772887 1.777725 0.000000 4.421311 8.994161 4.499482 4.501437 4.783579 2.968916 2.696185 3.988100 4.842794 5.696249 3.326603 2.139877 3.730442 2.860160 4.441894 3.659120 3.371651 1.080407 5.241617 5.541985 3.883881 2.145769 3.367213 5.424224 6.723909 6.508158 7.640352 7.521505 4.006542 2.633277 2.440467 3.892236 5.166667 4.293514 5.091774 0.000000 5.476439 8.880735 3.085279 6.992200 2.914250 4.432631 3.859397 2.162286 3.174124 2.104134 4.954706 4.219185 2.786433 6.307249 5.093491 3.278980 3.900156 5.407587 1.077979 4.478865 4.870297 6.168514 5.908649 5.445966 5.123495 6.737053 6.470972 7.150526 5.013028 6.606325 6.528069 7.085841 6.049563 5.360306 4.377315 5.949335 0.000000 4.294941 9.489412 2.602705 2.611994 6.070795 5.602663 4.603678 4.789029 5.237950 5.144505 5.489265 3.421411 5.089327 6.017685 5.217907 5.089356 2.153224 3.885297 4.868835 5.988990 1.081658 3.419442 2.163116 5.711847 7.309435 6.845376 8.231567 8.009034 6.408072 5.425241 6.483478 6.896168 6.169990 4.438338 5.224274 4.965412 5.070109 0.000000 3.805023 8.684737 5.200337 2.596376 6.804232 4.438573 4.634225 5.488810 5.684356 6.553834 5.355247 3.410822 5.624895 4.857338 6.021030 4.957641 3.845671 2.162690 6.419522 6.009742 3.407083 1.081840 2.143846 5.326896 7.324472 6.160726 7.969354 7.438846 6.240320 4.140352 4.693756 5.801006 6.781807 5.447182 6.647265 2.495670 7.152082 4.301213 0.000000 4.879108 4.874187 6.889701 8.421076 6.050313 4.178337 6.554605 4.350223 2.637841 3.004704 7.932777 6.628785 5.646277 8.753044 8.804271 3.617195 6.829999 6.964907 3.993154 2.139630 7.341402 7.480617 7.636551 3.388518 1.082779 3.877969 2.149199 3.379101 7.878963 9.073001 8.360125 9.696747 9.775426 9.050164 8.469805 7.091071 4.788508 7.746837 7.982156 0.000000 2.848354 2.858994 7.771477 6.159278 8.722113 5.185623 7.793838 6.480812 4.598754 5.582531 9.209775 6.967401 7.709927 9.432608 10.050511 5.267957 7.002057 6.495010 6.578631 3.406472 6.618859 6.074310 6.141364 2.151577 3.876469 1.081177 3.413478 2.157393 9.673926 9.217941 8.997505 10.514808 11.076762 9.792438 10.114874 6.744902 7.549213 6.965919 6.009830 4.959144 0.000000 5.623308 2.871627 8.926547 9.434268 8.437580 5.825467 8.640332 6.584108 4.581258 5.159384 10.055246 8.483109 7.911469 10.677555 10.998443 5.579659 8.667068 8.518348 6.300003 3.400413 8.892301 8.756853 8.927078 3.872427 2.151357 3.412105 1.081799 2.156109 10.081425 10.889842 10.168684 11.667189 11.990696 11.137195 10.759756 8.592107 7.131570 9.251569 9.018280 2.484801 4.305438 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:-1.5687,1.6826,-.1598;-6.7443,.2943,.6132;2.8015,.0205,-2.0177;1.195,4.2575,-.7638;2.8464,-3.0405,-.0238;-.0952,-.842,1.5667;2.9509,-.833,.6049;.9903,-1.7299,-.3388;-1.1227,-1.2924,-.4921;-.7495,-1.8576,-1.7063;4.3722,-.9847,1.0732;2.4682,.4776,.2791;2.3491,-1.9315,.0967;4.6743,-.0851,2.2663;5.3352,-.7487,-.0897;-.083,-1.2186,.4033;2.4261,.8941,-1.0526;2.0561,1.3799,1.2596;.51,-2.1141,-1.5722;-2.4621,-.9064,-.2329;1.9985,2.152,-1.4351;1.635,2.6616,.9198;1.6177,3.0133,-.4194;-2.7965,.4391,-.0436;-3.4617,-1.8753,-.172;-4.1081,.815,.2258;-4.7812,-1.5189,.0779;-5.0819,-.1757,.2805;4.4429,-2.0223,1.3961;4.6713,.9717,1.9908;3.961,-.2417,3.0781;5.6726,-.3325,2.6347;6.3595,-.9286,.2456;5.2697,.2838,-.4442;5.1199,-1.422,-.9219;2.0574,1.0689,2.2942;1.1341,-2.5563,-2.3318;1.9671,2.4428,-2.4764;1.3093,3.3671,1.6724;-3.1955,-2.9146,-.3178;-4.3609,1.8555,.3759;-5.5549,-2.2735,.125; 0.2964160 0.0987069 0.0843182 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= 723 723 723 723 723 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= 1.81D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 9.06D-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 9.04478002e-01 6.10696964e-01 -2.38592719e-03 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 0.008583630 0.011723122 -0.002409481 -0.014150377 0.004031750 0.003754248 0.003421867 -0.008373352 -0.010935521 -0.005499262 0.014113590 -0.003786153 0.008853209 -0.016572419 -0.002719733 0.001278710 0.006081162 0.016299150 -0.000468074 -0.001192436 0.001426638 0.002942571 -0.001314473 -0.002014036 -0.006688240 0.002603918 0.004636283 -0.011132826 -0.004228384 -0.013548280 0.006755665 -0.002437520 0.003368716 -0.001980045 0.004640469 0.001197143 -0.000641181 0.006912905 0.002512555 0.002069813 0.002115907 0.004441224 0.003514607 0.000379723 -0.003716818 -0.000682350 -0.001966620 -0.001650271 -0.001976845 0.006169321 0.004842796 0.000490248 -0.000070976 0.005593197 0.011935365 -0.006241074 -0.009014710 -0.004516165 -0.000443900 0.001678623 -0.000601731 0.001872174 -0.005700322 -0.000995362 0.002907501 0.004058274 0.004112607 -0.009622172 0.002905643 -0.004651553 -0.002912038 0.000969867 0.000229379 -0.005393614 -0.000760873 -0.001679011 0.004689378 0.000886334 -0.002699504 -0.004540804 0.000596507 0.007432383 -0.001699567 -0.001907168 -0.001554456 -0.001202305 -0.000990125 -0.000581170 0.001242528 -0.001007568 -0.001690692 -0.000444258 0.000752160 0.001987158 -0.000573198 0.000051685 0.001769050 -0.000337808 0.001167256 -0.001441591 0.001532932 -0.000023948 -0.001707545 -0.001205229 -0.001081580 -0.000205679 -0.001017613 -0.000279411 0.001116066 0.000346354 0.000663358 -0.000068413 -0.000090419 0.000163920 -0.000729209 0.001144260 -0.000322982 0.000944942 -0.000699797 -0.000211858 -0.000105406 0.000364294 -0.000080503 -0.000990585 -0.000291313 0.000195763 0.016572419 0.004844857 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2184.35375803860 -2184.35375905270 -0.000001014095 -2184.35375905250 0.000000000198 -2184.35375906611 -0.000000013612 -2184.35375906698 -0.000000000870 -2184.35375906727 -0.000000000286 -2184.35375906720 0.000000000065 -2184.35375906695 0.000000000254 -2184.35375907 8 2.177285363442e+03 -1.126884196721e+04 3.843806855822e+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) PT296680.800S 2022-11-15T00:57:34.000 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 0.578546 0.380155 -0.089492 -0.142966 -0.362252 -0.387097 0.557805 -0.169284 0.443584 -0.143725 0.058693 -0.464594 0.515624 -0.606686 -0.448178 0.107759 -0.180442 -0.239420 0.083613 -1.130003 -0.017742 -0.066792 -0.236298 -0.353383 0.201774 -0.261117 -0.757500 0.562532 0.180612 0.174062 0.170119 0.169407 0.169012 0.167225 0.167232 0.194580 0.220610 0.193187 0.181349 0.183365 0.201865 0.194264 -0.00000 -101.56956 -101.56732 -24.71288 -24.70527 -19.13015 -19.12088 -14.41030 -14.39903 -14.37828 -14.36875 -10.34190 -10.33192 -10.28467 -10.27929 -10.26399 -10.26296 -10.25844 -10.24834 -10.23764 -10.22012 -10.20730 -10.20460 -10.20076 -10.20060 -10.19871 -10.19211 -10.15847 -10.15773 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1.23006 1.24603 1.25125 1.25559 1.26773 1.27045 1.28148 1.29118 1.29361 1.29914 1.31515 1.32113 1.32911 1.33479 1.34946 1.38045 1.38625 1.40412 1.40821 1.42833 1.43687 1.44271 1.45274 1.46386 1.46841 1.47137 1.47603 1.47919 1.49799 1.50033 1.50368 1.51305 1.52183 1.52629 1.53225 1.55320 1.55460 1.56136 1.56562 1.57054 1.57709 1.57965 1.59152 1.59929 1.60491 1.60992 1.61769 1.62203 1.62363 1.62724 1.63377 1.64018 1.64986 1.65741 1.66339 1.66820 1.68435 1.69158 1.70107 1.70759 1.71111 1.72070 1.72639 1.73123 1.73940 1.74591 1.75182 1.76242 1.77965 1.78589 1.80381 1.80759 1.81567 1.81934 1.84095 1.84374 1.86119 1.86252 1.86648 1.88244 1.88555 1.88763 1.90762 1.90967 1.92854 1.93463 1.93953 1.94045 1.94940 1.96022 1.96826 1.97132 1.98201 1.98438 1.99861 2.01089 2.02408 2.02612 2.03831 2.05795 2.05948 2.06656 2.07843 2.08793 2.09531 2.10092 2.12200 2.12824 2.13610 2.13826 2.15219 2.15770 2.17811 2.19765 2.22133 2.23169 2.23848 2.25143 2.26540 2.27504 2.28807 2.29251 2.30233 2.31256 2.31544 2.32441 2.33119 2.34048 2.37377 2.37734 2.39805 2.40580 2.41934 2.43048 2.45190 2.45968 2.47481 2.48567 2.49791 2.50700 2.51556 2.52320 2.54030 2.54630 2.55248 2.56487 2.56543 2.57889 2.59137 2.60482 2.61075 2.61935 2.62739 2.63183 2.64101 2.65450 2.66366 2.66746 2.68231 2.69911 2.71911 2.72201 2.73251 2.74466 2.75009 2.76128 2.76328 2.76768 2.77716 2.78403 2.78692 2.79199 2.79411 2.80864 2.81473 2.82197 2.83160 2.83768 2.84096 2.85385 2.86354 2.87178 2.88129 2.89293 2.89798 2.90125 2.91080 2.92462 2.94177 2.94599 2.94658 2.96473 2.97698 2.97800 2.98418 3.00474 3.02707 3.03816 3.06882 3.07423 3.11547 3.13085 3.14051 3.15306 3.15815 3.17935 3.19437 3.20975 3.24302 3.24741 3.33442 3.33714 3.34682 3.37937 3.38709 3.40350 3.41348 3.43395 3.44625 3.48672 3.50448 3.52788 3.54293 3.55509 3.57791 3.59968 3.61756 3.63267 3.69074 3.71218 3.71868 3.74619 3.76252 3.77513 3.79718 3.81000 3.81556 3.82063 3.85001 3.85965 3.86377 3.87864 3.89656 3.91895 3.93901 3.96120 3.96636 3.96914 4.00583 4.04339 4.06870 4.07981 4.08543 4.10326 4.10882 4.13215 4.14362 4.16691 4.18636 4.21308 4.32220 4.58171 4.72428 4.77588 4.82507 4.82825 4.85362 4.88203 4.92084 5.07674 5.10474 5.14018 5.15563 5.24792 5.31692 5.49062 5.78377 5.84394 6.34621 6.41396 6.43943 6.52098 6.71795 6.81215 9.76744 9.89180 23.50933 23.58545 23.84515 23.87334 23.88048 23.89224 23.91626 23.91915 23.95651 23.95883 23.99513 24.01632 24.02275 24.05096 24.06111 24.09327 24.14801 24.17756 25.82351 26.00636 26.11007 26.38562 26.58027 26.97719 35.49729 35.52808 35.60391 35.65210 50.02682 50.04979 66.80773 66.83319 215.75795 215.90325 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 0.570379 0.387944 -0.108999 -0.155209 -0.366279 -0.393900 0.551577 -0.132169 0.447599 -0.148137 0.078913 -0.491509 0.493296 -0.618575 -0.435742 0.087376 -0.156927 -0.199964 0.077524 -1.214010 -0.019211 -0.101303 -0.208440 -0.273292 0.219570 -0.215037 -0.807255 0.534367 0.180508 0.176672 0.171341 0.171227 0.170155 0.167473 0.166965 0.194776 0.225236 0.196122 0.186681 0.187340 0.205540 0.197378 -0.00000 1.04094132e+00 6.17939856e-01 -7.78093833e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6458 1.5706 -0.1978 3.0832 -157.3879 -182.4328 -175.2187 15.1327 6.0212 4.9588 14.2919 -10.7530 -3.5389 15.1327 6.0212 4.9588 119.1895 14.6175 -15.7313 -64.2617 -4.2847 30.9135 48.2434 23.3010 3.7589 0.5281 -11729.7324 -3455.7611 -1194.8852 144.2264 161.7582 159.4382 60.4458 -44.3787 -17.8858 -2478.7510 -2189.7972 -676.8473 -39.0510 -32.7753 -29.0381 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2184.3537591 3.34E-9 3.534E-6 10.183724,-7.1215524,-3.0621716,12.1256169,3.6409121,3.1456231 C01 [X(C18H14Cl2F2N4O2)] 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0.000004357 0.000002843 -0.000002018 -0.000001007 -0.000001684 0.000003183 0.000003159 0.000000321 -0.000002849 -0.000006620 0.000000950 -0.000004485 0.000000677 0.000001106 -0.000006790 -0.000002115 0.000000807 -0.000005891 -0.000003028 -0.000000901 -0.000000255 -0.000003828 -0.000000707 0.000001537 -0.000000814 -0.000001281 0.000002891 -0.000004916 0.000000753 -0.000005644 0.000002224 -0.000000756 0.000006112 -0.000005517 -0.000001393 0.000006237 0.000005740 0.000001180 -0.000003823 0.000008289 -0.000000024 0.000000952 -0.000005033 0.000000364 -0.000000590 0.000007308 -0.000000132 -0.000000296 -0.000002859 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:-1.5649,1.6001,-.0287;-6.6296,.0078,1.0315;2.752,.1175,-2.1453;1.0577,4.2834,-.7739;3.0302,-2.9477,-.177;.1024,-.8723,1.594;3.0854,-.7405,.4589;1.1097,-1.7092,-.3764;-1.024,-1.3538,-.4052;-.6998,-1.8989,-1.6424;4.5361,-.8386,.8437;2.5343,.5517,.1698;2.4982,-1.8595,-.0209;4.8714,.0671,2.0232;5.4205,-.5604,-.371;.0621,-1.2433,.4295;2.3994,.9718,-1.1546;2.1448,1.4331,1.1781;.5744,-2.1067,-1.5825;-2.3601,-1.0214,-.0669;1.902,2.2136,-1.5038;1.6556,2.6988,.8713;1.5474,3.0552,-.4624;-2.7348,.3092,.1499;-3.3163,-2.0288,.0451;-4.0423,.6326,.4966;-4.632,-1.7252,.3727;-4.9722,-.3956,.6009;4.6653,-1.874,1.1554;4.8117,1.1241,1.7552;4.2128,-.1206,2.8737;5.8981,-.1427,2.3321;6.4686,-.7015,-.0963;5.2948,.4703,-.7145;5.1838,-1.238,-1.1938;2.2178,1.118,2.2089;1.1702,-2.5211,-2.3796;1.7994,2.5073,-2.5397;1.3467,3.3879,1.646;-3.0189,-3.0564,-.1224;-4.3261,1.6617,.6677;-5.3719,-2.5096,.4593; Gaussian 16 GINC-BELVIS23 APULGAR Optimization ipfencarbazone CONF2 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:-1.5649,1.6001,-.0287;-6.6296,.0078,1.0315;2.752,.1175,-2.1453;1.0577,4.2834,-.7739;3.0302,-2.9477,-.177;.1024,-.8723,1.594;3.0854,-.7405,.4589;1.1097,-1.7092,-.3764;-1.024,-1.3538,-.4052;-.6998,-1.8989,-1.6424;4.5361,-.8386,.8437;2.5343,.5517,.1698;2.4982,-1.8595,-.0209;4.8714,.0671,2.0232;5.4205,-.5604,-.371;.0621,-1.2433,.4295;2.3994,.9718,-1.1546;2.1448,1.4331,1.1781;.5744,-2.1067,-1.5825;-2.3601,-1.0214,-.0669;1.902,2.2136,-1.5038;1.6556,2.6988,.8713;1.5474,3.0552,-.4624;-2.7348,.3092,.1499;-3.3163,-2.0288,.0451;-4.0423,.6326,.4966;-4.632,-1.7252,.3727;-4.9722,-.3956,.6009;4.6653,-1.874,1.1554;4.8117,1.1241,1.7552;4.2128,-.1206,2.8737;5.8981,-.1427,2.3321;6.4686,-.7015,-.0963;5.2948,.4703,-.7145;5.1838,-1.238,-1.1938;2.2178,1.118,2.2089;1.1702,-2.5211,-2.3796;1.7994,2.5073,-2.5397;1.3467,3.3879,1.646;-3.0189,-3.0564,-.1224;-4.3261,1.6617,.6677;-5.3719,-2.5096,.4593; Optimization ipfencarbazone CONF2 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/CONF2/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 1.7513 1.7593 1.3548 1.3584 1.2214 1.2228 1.5041 1.4342 1.3517 1.4411 1.4015 1.3782 1.3903 1.3742 1.4178 1.2924 1.5244 1.5281 1.089 1.396 1.3947 1.0922 1.0919 1.0925 1.0927 1.0936 1.0919 1.3826 1.3912 1.0804 1.078 1.3993 1.3934 1.3851 1.0817 1.3847 1.0818 1.3907 1.3894 1.0828 1.3902 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 27 118.7454 117.1207 120.4866 127.8108 124.0596 107.9853 112.8185 121.5991 125.5201 104.5751 111.8026 110.0592 104.4613 112.3067 108.4991 109.3831 119.967 122.0689 117.9513 126.4192 118.7574 114.8229 111.9053 111.5825 108.1434 108.937 107.8562 108.2802 109.3798 110.7772 111.1306 108.1168 108.4966 108.8608 128.5957 128.9695 102.4002 118.6087 118.3814 123.0018 120.9122 119.1181 119.967 112.1588 122.9047 124.9239 120.8181 119.7613 119.4197 116.6133 121.3245 122.0621 118.2951 121.4685 120.2261 117.9812 118.8 123.2154 120.4104 118.8232 120.7631 120.7181 119.0205 120.2607 118.3986 120.4993 121.0976 118.623 120.5431 120.8301 118.6169 119.3176 122.0653 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 54.4436 -71.0964 171.5781 -146.9542 87.5058 -29.8196 98.7345 -79.9413 -59.1285 122.1957 -0.1569 -179.882 158.0535 -21.6715 125.3196 -54.9328 -49.7765 129.9711 -0.2 -178.1896 175.5298 -2.4597 178.118 -3.1158 2.1898 -179.044 -0.8442 -178.1252 -175.9079 2.0711 1.2466 179.2256 -114.6206 65.0416 68.459 -111.8788 -0.8482 -179.5848 -68.3942 53.9646 172.9501 55.898 178.2567 -62.7578 176.9316 -60.7097 58.2758 -176.1491 64.7715 -56.3808 58.5983 -60.4811 178.3666 -61.926 178.9947 57.8424 2.3969 -178.6547 -178.8735 0.075 177.7806 -2.8212 -0.9208 178.4774 179.7097 -0.3959 0.7589 -179.3467 0.8841 179.7208 -178.509 0.3277 1.4129 -179.2618 -178.2504 1.0748 -179.8598 0.4361 -0.1929 -179.897 179.8805 -0.8038 -0.0131 179.3027 179.3166 0.0062 0.4649 -178.8455 178.2948 -0.948 -1.041 179.7162 -0.6822 -179.969 179.0182 -0.2685 -179.7102 0.139 -0.4721 179.3771 -179.4356 0.7161 -0.151 -179.9992 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00313 0.00374 0.00389 0.00466 0.00583 0.00649 0.01012 0.01616 0.01621 0.01710 0.01738 0.01765 0.01848 0.01963 0.02052 0.02057 0.02219 0.02262 0.02390 0.02474 0.02511 0.02671 0.02820 0.02869 0.03048 0.03071 0.03267 0.03401 0.03724 0.04048 0.04413 0.04438 0.04499 0.04591 0.04681 0.05254 0.05440 0.05827 0.06145 0.07406 0.09929 0.10628 0.11209 0.11249 0.11815 0.11930 0.12151 0.12266 0.12444 0.13643 0.13802 0.14793 0.14997 0.15293 0.15555 0.15731 0.17251 0.17352 0.17534 0.17941 0.18062 0.18412 0.18768 0.19506 0.19676 0.20099 0.20519 0.20857 0.21831 0.22902 0.23042 0.23859 0.24708 0.25411 0.25752 0.26064 0.26656 0.28969 0.29629 0.30207 0.31727 0.31989 0.33353 0.33454 0.33545 0.33584 0.33767 0.34049 0.34277 0.34417 0.34534 0.34911 0.35940 0.36239 0.36350 0.36426 0.36542 0.36573 0.37122 0.37554 0.37799 0.38535 0.40599 0.41008 0.42436 0.43160 0.43924 0.45227 0.46072 0.46657 0.47454 0.47826 0.48073 0.49358 0.51391 0.52363 0.60403 0.75396 0.77870 0.88938 Angle between quadratic step and forces= 74.26 degrees. 1 2 0.00007816 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 3.30953 3.32455 2.56013 2.56703 2.30804 2.31085 2.84226 2.71032 2.55435 2.72324 2.64841 2.60434 2.62733 2.59682 2.67922 2.44222 2.88071 2.88778 2.05792 2.63801 2.63566 2.06389 2.06346 2.06459 2.06486 2.06669 2.06334 2.61265 2.62901 2.04167 2.03709 2.64437 2.63324 2.61745 2.04404 2.61673 2.04438 2.62807 2.62557 2.04616 2.62715 2.04313 2.62922 2.04430 2.07250 2.04414 2.10289 2.23072 2.16525 1.88470 1.96905 2.12230 2.19074 1.82518 1.95132 1.92090 1.82319 1.96012 1.89367 1.90909 2.09382 2.13050 2.05864 2.20643 2.07271 2.00404 1.95312 1.94748 1.88746 1.90131 1.88245 1.88985 1.90904 1.93343 1.93959 1.88699 1.89362 1.89998 2.24442 2.25094 1.78722 2.07011 2.06615 2.14679 2.11032 2.07900 2.09382 1.95754 2.14509 2.18033 2.10867 2.09023 2.08427 2.03529 2.11751 2.13039 2.06464 2.12003 2.09834 2.05916 2.07345 2.15051 2.10156 2.07386 2.10771 2.10693 2.07730 2.09895 2.06645 2.10311 2.11355 2.07036 2.10387 2.10888 2.07026 2.08248 2.13044 0.95022 -1.24087 2.99460 -2.56483 1.52726 -0.52045 1.72324 -1.39524 -1.03199 2.13272 -0.00274 -3.13953 2.75855 -0.37824 2.18724 -0.95876 -0.86876 2.26842 -0.00349 -3.11000 3.06357 -0.04293 3.10875 -0.05438 0.03822 -3.12491 -0.01473 -3.10887 -3.07017 0.03615 0.02176 3.12808 -2.00051 1.13519 1.19483 -1.95265 -0.01480 -3.13435 -1.19370 0.94186 3.01855 0.97560 3.11117 -1.09533 3.08804 -1.05958 1.01710 -3.07438 1.13048 -0.98403 1.02273 -1.05559 3.11308 -1.08081 3.12405 1.00954 0.04183 -3.11811 -3.12193 0.00131 3.10286 -0.04924 -0.01607 3.11502 3.13653 -0.00691 0.01325 -3.13019 0.01543 3.13672 -3.11557 0.00572 0.02466 -3.12871 -3.11106 0.01876 -3.13915 0.00761 -0.00337 -3.13980 3.13951 -0.01403 -0.00023 3.12942 3.12967 0.00011 0.00811 -3.12144 3.11183 -0.01655 -0.01817 3.13664 -0.01191 -3.14105 3.12446 -0.00469 -3.13654 0.00243 -0.00824 3.13072 -3.13174 0.01250 -0.00264 -3.14158 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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-0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 3.30954 3.32454 2.56013 2.56703 2.30804 2.31085 2.84225 2.71032 2.55433 2.72324 2.64840 2.60435 2.62734 2.59683 2.67922 2.44222 2.88071 2.88779 2.05792 2.63801 2.63565 2.06389 2.06346 2.06458 2.06486 2.06669 2.06335 2.61266 2.62901 2.04167 2.03709 2.64437 2.63324 2.61745 2.04404 2.61673 2.04438 2.62808 2.62556 2.04616 2.62714 2.04313 2.62922 2.04430 2.07250 2.04415 2.10289 2.23073 2.16523 1.88470 1.96905 2.12231 2.19074 1.82518 1.95133 1.92089 1.82319 1.96012 1.89367 1.90909 2.09382 2.13050 2.05864 2.20643 2.07271 2.00404 1.95311 1.94748 1.88746 1.90131 1.88245 1.88985 1.90903 1.93343 1.93959 1.88700 1.89363 1.89998 2.24441 2.25094 1.78722 2.07011 2.06615 2.14678 2.11031 2.07900 2.09382 1.95754 2.14508 2.18034 2.10869 2.09021 2.08426 2.03529 2.11751 2.13039 2.06464 2.12002 2.09834 2.05916 2.07345 2.15051 2.10157 2.07384 2.10771 2.10693 2.07729 2.09895 2.06645 2.10310 2.11355 2.07036 2.10387 2.10888 2.07026 2.08249 2.13044 0.95021 -1.24088 2.99459 -2.56482 1.52728 -0.52043 1.72322 -1.39526 -1.03204 2.13267 -0.00270 -3.13947 2.75862 -0.37815 2.18715 -0.95887 -0.86878 2.26839 -0.00342 -3.10993 3.06358 -0.04293 3.10870 -0.05444 0.03823 -3.12491 -0.01471 -3.10888 -3.07019 0.03613 0.02177 3.12810 -2.00053 1.13516 1.19477 -1.95272 -0.01483 -3.13436 -1.19372 0.94183 3.01853 0.97558 3.11114 -1.09535 3.08801 -1.05961 1.01708 -3.07435 1.13050 -0.98400 1.02276 -1.05557 3.11311 -1.08078 3.12407 1.00956 0.04185 -3.11810 -3.12192 0.00132 3.10286 -0.04926 -0.01607 3.11501 3.13652 -0.00691 0.01323 -3.13020 0.01541 3.13672 -3.11557 0.00574 0.02469 -3.12870 -3.11102 0.01877 -3.13915 0.00761 -0.00338 -3.13980 3.13949 -0.01403 -0.00025 3.12941 3.12969 0.00013 0.00812 -3.12144 3.11180 -0.01657 -0.01818 3.13663 -0.01191 -3.14106 3.12445 -0.00470 -3.13654 0.00242 -0.00824 3.13072 -3.13174 0.01251 -0.00262 -3.14156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000310 0.000078 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.743505e-10 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 1.7513 1.7593 1.3548 1.3584 1.2214 1.2228 1.5041 1.4342 1.3517 1.4411 1.4015 1.3782 1.3903 1.3742 1.4178 1.2924 1.5244 1.5281 1.089 1.396 1.3947 1.0922 1.0919 1.0925 1.0927 1.0936 1.0919 1.3826 1.3912 1.0804 1.078 1.3993 1.3934 1.3851 1.0817 1.3847 1.0818 1.3907 1.3894 1.0828 1.3902 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 27 118.7454 117.1207 120.4866 127.8108 124.0596 107.9853 112.8185 121.5991 125.5201 104.5751 111.8026 110.0592 104.4613 112.3067 108.4991 109.3831 119.967 122.0689 117.9513 126.4192 118.7574 114.8229 111.9053 111.5825 108.1434 108.937 107.8562 108.2802 109.3798 110.7772 111.1306 108.1168 108.4966 108.8608 128.5957 128.9695 102.4002 118.6087 118.3814 123.0018 120.9122 119.1181 119.967 112.1588 122.9047 124.9239 120.8181 119.7613 119.4197 116.6133 121.3245 122.0621 118.2951 121.4685 120.2261 117.9812 118.8 123.2154 120.4104 118.8232 120.7631 120.7181 119.0205 120.2607 118.3986 120.4993 121.0976 118.623 120.5431 120.8301 118.6169 119.3176 122.0653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 54.4436 -71.0964 171.5781 -146.9542 87.5058 -29.8196 98.7345 -79.9413 -59.1285 122.1957 -0.1569 -179.882 158.0535 -21.6715 125.3196 -54.9328 -49.7765 129.9711 -0.2 -178.1896 175.5298 -2.4597 178.118 -3.1158 2.1898 -179.044 -0.8442 -178.1252 -175.9079 2.0711 1.2466 179.2256 -114.6206 65.0416 68.459 -111.8788 -0.8482 -179.5848 -68.3942 53.9646 172.9501 55.898 178.2567 -62.7578 176.9316 -60.7097 58.2758 -176.1491 64.7715 -56.3808 58.5983 -60.4811 178.3666 -61.926 178.9947 57.8424 2.3969 -178.6547 -178.8735 0.075 177.7806 -2.8212 -0.9208 178.4774 179.7097 -0.3959 0.7589 -179.3467 0.8841 179.7208 -178.509 0.3277 1.4129 -179.2618 -178.2504 1.0748 -179.8598 0.4361 -0.1929 -179.897 179.8805 -0.8038 -0.0131 179.3027 179.3166 0.0062 0.4649 -178.8455 178.2948 -0.948 -1.041 179.7162 -0.6822 -179.969 179.0182 -0.2685 -179.7102 0.139 -0.4721 179.3771 -179.4356 0.7161 -0.151 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 744 A 716 A 716 1154 744 109 109 3063.4392221510 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 -0.0579140772 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.413956 0.000000 5.031187 9.905412 0.000000 3.825321 8.979679 4.701612 0.000000 6.466783 10.173835 3.653360 7.518994 0.000000 3.394969 6.812496 4.688542 5.753341 4.002008 0.000000 5.228848 9.760528 2.762055 5.556122 2.297624 3.194399 0.000000 4.269168 8.051500 3.027027 6.005969 2.293900 2.365945 2.353577 0.000000 3.026576 5.944832 4.410260 6.020580 4.362200 2.344649 4.243744 2.163245 0.000000 3.949148 6.778489 4.029082 6.485657 4.142504 3.488860 4.481615 2.216554 1.390322 0.000000 6.627925 11.199232 3.609854 6.399203 2.785289 4.496847 1.504061 3.739862 5.721801 5.892311 0.000000 4.235741 9.220333 2.365430 4.122654 3.551316 3.157595 1.434237 2.727515 4.077086 4.443955 2.528655 0.000000 5.336357 9.376011 2.913004 6.354213 1.221360 3.053253 1.351702 1.441078 3.578903 3.585750 2.437804 2.418934 0.000000 6.927184 11.543793 4.676601 6.336035 4.161683 4.879563 2.507817 4.802449 6.532320 6.952701 1.524405 3.021947 3.677264 0.000000 7.319856 12.144735 3.275464 6.531308 3.383872 5.678150 2.484777 4.461283 6.493235 6.392687 1.528148 3.139979 3.217211 2.535241 0.000000 3.307808 6.834140 3.964436 5.743097 3.476049 1.222849 3.064966 1.401476 1.374180 2.302878 4.511316 3.066126 2.552869 5.233212 5.460795 0.000000 4.168666 9.339735 1.354764 3.593270 4.088520 4.028912 2.450705 3.075167 4.205886 4.252500 3.440365 1.395977 3.051375 4.126501 3.476888 3.588733 0.000000 3.904579 8.890584 3.625463 3.621629 4.670282 3.107951 2.475169 3.655389 4.507185 5.210499 3.315171 1.394729 3.521843 3.164586 4.135686 3.472896 2.391491 0.000000 4.553113 7.949901 3.163155 6.459080 2.951956 3.440493 3.512670 1.378160 2.123099 1.292370 4.815564 3.738791 2.490102 6.015878 5.229148 2.248605 3.604236 4.755738 0.000000 2.739771 4.527086 5.634681 6.349960 5.725188 2.973992 5.477971 3.550791 1.417782 2.451282 6.958390 5.146389 4.930181 7.605752 7.800168 2.482407 5.273371 5.279063 3.476455 0.000000 3.817275 9.169609 2.351065 2.351455 5.447241 4.728457 3.738893 4.157820 4.742907 4.868443 4.665274 2.441852 4.375408 5.085724 4.621467 4.367288 1.382557 2.803686 4.520364 5.540370 0.000000 3.519688 8.712674 4.118815 2.361163 5.905206 3.960749 3.747429 4.613588 5.023255 5.745045 4.561897 2.423709 4.720558 4.312130 5.132277 4.274837 2.764104 1.391212 5.502962 5.553886 2.436635 0.000000 3.462837 8.853289 3.593440 1.358414 6.189881 4.662830 4.197776 4.785211 5.104347 5.566440 5.079300 2.764246 5.025171 5.114300 5.299208 4.634448 2.354918 2.383109 5.370832 5.660669 1.385095 1.384714 0.000000 1.751328 4.004622 5.950606 5.570523 6.629504 3.395764 5.922178 4.373971 2.449710 3.497144 7.393553 5.274726 5.667148 7.837250 8.218116 3.211077 5.338648 5.111842 4.448467 1.399341 5.278455 5.050345 5.123713 0.000000 4.030135 4.012288 6.799129 7.723091 6.416544 3.927353 6.543113 4.457500 2.431696 3.116203 7.982105 6.395600 5.817296 8.680092 8.869135 3.489727 6.565963 6.564446 4.218121 1.393450 6.901313 6.910297 7.054044 2.411527 0.000000 2.711030 2.714887 7.307966 6.399415 7.955626 4.543894 7.258779 5.726150 3.724137 4.707030 8.710467 6.585155 7.018193 9.061099 9.577062 4.513166 6.658574 6.275742 5.756693 2.425500 6.468080 6.072476 6.167074 1.390716 2.795299 0.000000 4.541594 2.725415 8.016106 8.354052 7.778524 4.963171 7.780370 5.790334 3.709529 4.421850 9.222821 7.521989 7.142223 9.810717 10.147030 4.719034 7.684155 7.519838 5.574418 2.418682 7.856754 7.704120 7.857071 2.790641 1.389389 2.433565 0.000000 3.998645 1.759277 8.213841 7.755162 8.435463 5.192783 8.066198 6.298426 4.185568 5.054296 9.521667 7.578282 7.637782 9.956579 10.439364 5.108003 7.700114 7.370813 6.201566 2.767823 7.648044 7.319536 7.452721 2.388700 2.391286 1.390226 1.391322 0.000000 7.230962 11.451269 4.303647 7.392573 2.366808 4.692170 2.065478 3.875060 5.922340 6.050874 1.089005 3.375901 2.465906 2.136164 2.150763 4.702654 4.309190 4.158173 4.928126 7.181734 5.604970 5.481765 6.052721 7.780747 8.059994 9.085107 9.331375 9.766036 0.000000 6.638440 11.518336 4.524257 5.519898 4.846302 5.117546 2.852604 5.126007 6.697916 7.145540 2.181488 2.833317 4.172376 1.092162 2.780066 5.469988 3.782758 2.746039 6.287522 7.704372 4.502645 3.636181 4.393414 7.758263 8.884223 8.956441 9.960536 9.968262 3.061016 0.000000 6.690704 10.998461 5.232622 6.531035 4.324054 4.370099 2.736145 4.766081 6.300394 6.905848 2.177320 3.252746 3.787117 1.091938 3.489993 4.945967 4.550710 3.092815 6.086051 7.256762 5.472697 4.300911 5.321580 7.474794 8.266130 8.623400 9.330526 9.465980 2.496326 1.777413 0.000000 8.019171 12.595940 5.478380 7.257229 4.731623 5.887944 3.431888 5.720032 7.541539 7.900225 2.134168 4.058734 4.477023 1.092532 2.776541 6.236246 5.063653 4.231138 6.893740 8.644378 6.019572 5.311084 6.079868 8.915956 9.679544 10.138126 10.827115 11.010240 2.429316 1.765841 1.770407 0.000000 8.356982 13.165801 4.322346 7.388248 4.107876 6.589068 3.428748 5.460050 7.527285 7.430389 2.153447 4.137694 4.136583 2.763015 1.092677 6.450913 4.525348 4.987611 6.239048 8.834554 5.597587 5.971937 6.202056 9.262088 9.875569 10.611808 11.157561 11.466147 2.488638 3.083251 3.774559 2.556317 0.000000 6.985845 12.060422 2.938971 5.700526 4.135226 5.838973 2.779327 4.730734 6.584086 6.512264 2.171866 2.899868 3.705428 2.799481 1.093646 5.623782 2.971316 3.798900 5.447640 7.825729 3.895275 4.552496 4.559437 8.077666 8.998555 9.416709 10.224638 10.387097 3.064065 2.600054 3.794113 3.165693 1.770081 0.000000 7.413251 12.085487 2.942188 6.905507 2.931667 5.807426 2.716997 4.181889 6.258691 5.937541 2.174955 3.475924 2.995712 3.485641 1.091875 5.372802 3.554920 4.689970 4.706620 7.630611 4.772808 5.675483 5.673588 8.179479 8.626204 9.564318 9.951864 10.347664 2.488327 3.796617 4.328458 3.760519 1.772887 1.777725 0.000000 4.421311 8.994161 4.499482 4.501437 4.783579 2.968916 2.696185 3.988100 4.842794 5.696249 3.326603 2.139877 3.730442 2.860160 4.441894 3.659120 3.371651 1.080407 5.241617 5.541985 3.883881 2.145769 3.367213 5.424224 6.723909 6.508158 7.640352 7.521505 4.006542 2.633277 2.440467 3.892236 5.166667 4.293514 5.091774 0.000000 5.476439 8.880735 3.085279 6.992200 2.914250 4.432631 3.859397 2.162286 3.174124 2.104134 4.954706 4.219185 2.786433 6.307249 5.093491 3.278980 3.900156 5.407587 1.077979 4.478865 4.870297 6.168514 5.908649 5.445966 5.123495 6.737053 6.470972 7.150526 5.013028 6.606325 6.528069 7.085841 6.049563 5.360306 4.377315 5.949335 0.000000 4.294941 9.489412 2.602705 2.611994 6.070795 5.602663 4.603678 4.789029 5.237950 5.144505 5.489265 3.421411 5.089327 6.017685 5.217907 5.089356 2.153224 3.885297 4.868835 5.988990 1.081658 3.419442 2.163116 5.711847 7.309435 6.845376 8.231567 8.009034 6.408072 5.425241 6.483478 6.896168 6.169990 4.438338 5.224274 4.965412 5.070109 0.000000 3.805023 8.684737 5.200337 2.596376 6.804232 4.438573 4.634225 5.488810 5.684356 6.553834 5.355247 3.410822 5.624895 4.857338 6.021030 4.957641 3.845671 2.162690 6.419522 6.009742 3.407083 1.081840 2.143846 5.326896 7.324472 6.160726 7.969354 7.438846 6.240320 4.140352 4.693756 5.801006 6.781807 5.447182 6.647265 2.495670 7.152082 4.301213 0.000000 4.879108 4.874187 6.889701 8.421076 6.050313 4.178337 6.554605 4.350223 2.637841 3.004704 7.932777 6.628785 5.646277 8.753044 8.804271 3.617195 6.829999 6.964907 3.993154 2.139630 7.341402 7.480617 7.636551 3.388518 1.082779 3.877969 2.149199 3.379101 7.878963 9.073001 8.360125 9.696747 9.775426 9.050164 8.469805 7.091071 4.788508 7.746837 7.982156 0.000000 2.848354 2.858994 7.771477 6.159278 8.722113 5.185623 7.793838 6.480812 4.598754 5.582531 9.209775 6.967401 7.709927 9.432608 10.050511 5.267957 7.002057 6.495010 6.578631 3.406472 6.618859 6.074310 6.141364 2.151577 3.876469 1.081177 3.413478 2.157393 9.673926 9.217941 8.997505 10.514808 11.076762 9.792438 10.114874 6.744902 7.549213 6.965919 6.009830 4.959144 0.000000 5.623308 2.871627 8.926547 9.434268 8.437580 5.825467 8.640332 6.584108 4.581258 5.159384 10.055246 8.483109 7.911469 10.677555 10.998443 5.579659 8.667068 8.518348 6.300003 3.400413 8.892301 8.756853 8.927078 3.872427 2.151357 3.412105 1.081799 2.156109 10.081425 10.889842 10.168684 11.667189 11.990696 11.137195 10.759756 8.592107 7.131570 9.251569 9.018280 2.484801 4.305438 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:-1.5687,1.6826,-.1598;-6.7443,.2943,.6132;2.8015,.0205,-2.0177;1.195,4.2575,-.7638;2.8464,-3.0405,-.0238;-.0952,-.842,1.5667;2.9509,-.833,.6049;.9903,-1.7299,-.3388;-1.1227,-1.2924,-.4921;-.7495,-1.8576,-1.7063;4.3722,-.9847,1.0732;2.4682,.4776,.2791;2.3491,-1.9315,.0967;4.6743,-.0851,2.2663;5.3352,-.7487,-.0897;-.083,-1.2186,.4033;2.4261,.8941,-1.0526;2.0561,1.3799,1.2596;.51,-2.1141,-1.5722;-2.4621,-.9064,-.2329;1.9985,2.152,-1.4351;1.635,2.6616,.9198;1.6177,3.0133,-.4194;-2.7965,.4391,-.0436;-3.4617,-1.8753,-.172;-4.1081,.815,.2258;-4.7812,-1.5189,.0779;-5.0819,-.1757,.2805;4.4429,-2.0223,1.3961;4.6713,.9717,1.9908;3.961,-.2417,3.0781;5.6726,-.3325,2.6347;6.3595,-.9286,.2456;5.2697,.2838,-.4442;5.1199,-1.422,-.9219;2.0574,1.0689,2.2942;1.1341,-2.5563,-2.3318;1.9671,2.4428,-2.4764;1.3093,3.3671,1.6724;-3.1955,-2.9146,-.3178;-4.3609,1.8555,.3759;-5.5549,-2.2735,.125; 0.2964160 0.0987069 0.0843182 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= 1.81D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 9.06D-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 -2184.35375906688 -2184.35375907 1 2.177285364974e+03 -1.126884197150e+04 3.843806858580e+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= 760000000 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= 2.98D+02 5.47D+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= 5.18D+01 1.01D+00. 126 vectors produced by pass 2 Test12= 6.57D-14 1.00D-09 XBig12= 4.39D-01 5.26D-02. 126 vectors produced by pass 3 Test12= 6.57D-14 1.00D-09 XBig12= 2.18D-03 4.49D-03. 126 vectors produced by pass 4 Test12= 6.57D-14 1.00D-09 XBig12= 6.57D-06 2.94D-04. 119 vectors produced by pass 5 Test12= 6.57D-14 1.00D-09 XBig12= 1.68D-08 1.20D-05. 64 vectors produced by pass 6 Test12= 6.57D-14 1.00D-09 XBig12= 3.13D-11 3.51D-07. 3 vectors produced by pass 7 Test12= 6.57D-14 1.00D-09 XBig12= 4.79D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 816 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 379.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 420.579 -24.846 398.252 -10.247 22.861 320.098 427.115 -29.200 437.364 -13.534 26.880 356.072 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT142103.200S 2022-11-15T03:26:43.000 -101.56956 -101.56732 -24.71288 -24.70527 -19.13015 -19.12088 -14.41030 -14.39903 -14.37828 -14.36875 -10.34190 -10.33192 -10.28467 -10.27929 -10.26399 -10.26296 -10.25844 -10.24834 -10.23764 -10.22012 -10.20730 -10.20460 -10.20076 -10.20060 -10.19871 -10.19211 -10.15847 -10.15773 -9.48446 -9.48189 -7.24917 -7.24646 -7.23923 -7.23873 -7.23680 -7.23633 -1.25209 -1.24278 -1.12501 -1.08773 -1.04969 -0.98512 -0.96360 -0.92320 -0.89120 -0.88574 -0.86871 -0.83808 -0.79788 -0.78151 -0.77396 -0.76873 -0.75840 -0.70375 -0.69159 -0.67668 -0.65760 -0.65424 -0.64277 -0.62633 -0.60946 -0.59295 -0.57937 -0.57441 -0.55906 -0.54323 -0.53152 -0.51777 -0.51472 -0.50591 -0.49176 -0.49162 -0.48716 -0.48112 -0.47710 -0.47067 -0.46461 -0.46283 -0.45745 -0.45542 -0.45404 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1.70759 1.71111 1.72070 1.72639 1.73123 1.73940 1.74591 1.75182 1.76242 1.77965 1.78589 1.80381 1.80759 1.81567 1.81934 1.84095 1.84374 1.86119 1.86252 1.86648 1.88244 1.88555 1.88763 1.90762 1.90967 1.92854 1.93463 1.93953 1.94045 1.94940 1.96022 1.96826 1.97132 1.98201 1.98438 1.99861 2.01089 2.02408 2.02612 2.03831 2.05795 2.05948 2.06656 2.07843 2.08793 2.09531 2.10092 2.12200 2.12824 2.13610 2.13826 2.15219 2.15770 2.17811 2.19765 2.22133 2.23169 2.23848 2.25143 2.26540 2.27504 2.28807 2.29251 2.30233 2.31256 2.31544 2.32441 2.33119 2.34048 2.37377 2.37734 2.39805 2.40580 2.41934 2.43048 2.45190 2.45968 2.47481 2.48567 2.49791 2.50700 2.51556 2.52320 2.54030 2.54630 2.55248 2.56487 2.56543 2.57889 2.59137 2.60482 2.61075 2.61935 2.62739 2.63183 2.64101 2.65450 2.66366 2.66746 2.68231 2.69911 2.71911 2.72201 2.73251 2.74466 2.75009 2.76128 2.76328 2.76768 2.77716 2.78403 2.78692 2.79199 2.79411 2.80864 2.81473 2.82197 2.83160 2.83768 2.84096 2.85385 2.86354 2.87178 2.88129 2.89293 2.89798 2.90125 2.91080 2.92462 2.94177 2.94599 2.94658 2.96473 2.97698 2.97800 2.98418 3.00474 3.02707 3.03816 3.06882 3.07423 3.11547 3.13085 3.14051 3.15306 3.15815 3.17935 3.19437 3.20975 3.24302 3.24741 3.33442 3.33714 3.34682 3.37937 3.38709 3.40350 3.41348 3.43395 3.44625 3.48672 3.50448 3.52788 3.54293 3.55509 3.57791 3.59968 3.61756 3.63267 3.69074 3.71218 3.71868 3.74619 3.76252 3.77513 3.79718 3.81000 3.81556 3.82063 3.85001 3.85965 3.86377 3.87864 3.89656 3.91895 3.93901 3.96120 3.96636 3.96914 4.00583 4.04339 4.06870 4.07981 4.08543 4.10326 4.10882 4.13215 4.14362 4.16691 4.18636 4.21308 4.32220 4.58171 4.72428 4.77588 4.82507 4.82825 4.85362 4.88203 4.92084 5.07674 5.10474 5.14018 5.15563 5.24792 5.31692 5.49062 5.78377 5.84394 6.34621 6.41396 6.43943 6.52098 6.71795 6.81215 9.76744 9.89180 23.50933 23.58545 23.84515 23.87334 23.88048 23.89224 23.91626 23.91915 23.95651 23.95883 23.99513 24.01632 24.02275 24.05096 24.06111 24.09327 24.14801 24.17756 25.82351 26.00636 26.11007 26.38562 26.58027 26.97719 35.49729 35.52808 35.60391 35.65210 50.02682 50.04979 66.80773 66.83319 215.75795 215.90325 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 0.570379 0.387944 -0.108999 -0.155209 -0.366279 -0.393900 0.551577 -0.132169 0.447599 -0.148137 0.078913 -0.491509 0.493296 -0.618575 -0.435742 0.087376 -0.156927 -0.199964 0.077524 -1.214010 -0.019211 -0.101303 -0.208440 -0.273292 0.219570 -0.215037 -0.807255 0.534367 0.180508 0.176672 0.171341 0.171227 0.170155 0.167473 0.166965 0.194776 0.225236 0.196122 0.186681 0.187340 0.205540 0.197378 -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 0.570379 0.387944 -0.108999 -0.155209 -0.366279 -0.393900 0.551577 -0.132169 0.447599 -0.148137 0.259421 -0.491509 0.493296 -0.099335 0.068851 0.087376 -0.156927 -0.005189 0.302760 -1.214010 0.176910 0.085379 -0.208440 -0.273292 0.406910 -0.009497 -0.609877 0.534367 -0.00000 1.04094198e+00 6.17940732e-01 -7.78087060e-02 4.20578957e+02 -2.48464571e+01 3.98251529e+02 -1.02469980e+01 2.28609178e+01 3.20098438e+02 -6.9352 -5.6512 -0.0024 -0.0020 -0.0011 7.0653 27.0323 35.6327 38.8863 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 26.8082 34.2522 37.4983 47.3009 49.9629 54.5999 67.3922 78.2154 93.1934 108.3319 141.0551 168.1113 173.4961 181.1726 199.8621 201.8546 232.0350 237.6655 247.7547 268.1026 284.4509 308.2107 310.7473 322.3989 331.7523 358.9566 374.4014 399.7878 404.6681 434.3385 454.7328 460.8555 473.4696 487.7995 506.5558 512.2985 530.0328 570.7744 578.5413 590.0102 626.7286 630.2005 642.4491 677.6362 692.4019 722.8264 734.2502 741.7468 744.9373 753.9748 786.6362 816.2833 827.6575 839.4503 846.5366 863.2730 873.4057 888.6319 911.3126 950.1167 952.7707 965.4318 978.2078 980.4786 981.6681 995.0288 1061.8856 1103.5719 1110.1651 1114.9366 1135.3283 1151.0751 1151.9291 1157.5501 1169.2115 1197.8336 1213.8286 1229.7883 1263.2925 1273.1132 1281.5090 1286.4933 1310.6701 1328.3615 1344.0591 1350.1253 1370.5805 1394.0885 1404.3148 1413.8087 1424.1001 1428.1371 1449.8692 1472.0001 1484.4431 1486.8921 1495.8770 1512.0486 1522.1180 1596.4727 1605.6933 1620.4748 1631.4346 1646.8918 1682.5288 1716.5517 3031.9441 3038.7315 3093.5357 3102.3307 3110.8923 3111.0216 3121.4253 3202.4551 3212.3430 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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 CONF2 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 3063.4392221510 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 -0.0579140772 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.413956 0.000000 5.031187 9.905412 0.000000 3.825321 8.979679 4.701612 0.000000 6.466783 10.173835 3.653360 7.518994 0.000000 3.394969 6.812496 4.688542 5.753341 4.002008 0.000000 5.228848 9.760528 2.762055 5.556122 2.297624 3.194399 0.000000 4.269168 8.051500 3.027027 6.005969 2.293900 2.365945 2.353577 0.000000 3.026576 5.944832 4.410260 6.020580 4.362200 2.344649 4.243744 2.163245 0.000000 3.949148 6.778489 4.029082 6.485657 4.142504 3.488860 4.481615 2.216554 1.390322 0.000000 6.627925 11.199232 3.609854 6.399203 2.785289 4.496847 1.504061 3.739862 5.721801 5.892311 0.000000 4.235741 9.220333 2.365430 4.122654 3.551316 3.157595 1.434237 2.727515 4.077086 4.443955 2.528655 0.000000 5.336357 9.376011 2.913004 6.354213 1.221360 3.053253 1.351702 1.441078 3.578903 3.585750 2.437804 2.418934 0.000000 6.927184 11.543793 4.676601 6.336035 4.161683 4.879563 2.507817 4.802449 6.532320 6.952701 1.524405 3.021947 3.677264 0.000000 7.319856 12.144735 3.275464 6.531308 3.383872 5.678150 2.484777 4.461283 6.493235 6.392687 1.528148 3.139979 3.217211 2.535241 0.000000 3.307808 6.834140 3.964436 5.743097 3.476049 1.222849 3.064966 1.401476 1.374180 2.302878 4.511316 3.066126 2.552869 5.233212 5.460795 0.000000 4.168666 9.339735 1.354764 3.593270 4.088520 4.028912 2.450705 3.075167 4.205886 4.252500 3.440365 1.395977 3.051375 4.126501 3.476888 3.588733 0.000000 3.904579 8.890584 3.625463 3.621629 4.670282 3.107951 2.475169 3.655389 4.507185 5.210499 3.315171 1.394729 3.521843 3.164586 4.135686 3.472896 2.391491 0.000000 4.553113 7.949901 3.163155 6.459080 2.951956 3.440493 3.512670 1.378160 2.123099 1.292370 4.815564 3.738791 2.490102 6.015878 5.229148 2.248605 3.604236 4.755738 0.000000 2.739771 4.527086 5.634681 6.349960 5.725188 2.973992 5.477971 3.550791 1.417782 2.451282 6.958390 5.146389 4.930181 7.605752 7.800168 2.482407 5.273371 5.279063 3.476455 0.000000 3.817275 9.169609 2.351065 2.351455 5.447241 4.728457 3.738893 4.157820 4.742907 4.868443 4.665274 2.441852 4.375408 5.085724 4.621467 4.367288 1.382557 2.803686 4.520364 5.540370 0.000000 3.519688 8.712674 4.118815 2.361163 5.905206 3.960749 3.747429 4.613588 5.023255 5.745045 4.561897 2.423709 4.720558 4.312130 5.132277 4.274837 2.764104 1.391212 5.502962 5.553886 2.436635 0.000000 3.462837 8.853289 3.593440 1.358414 6.189881 4.662830 4.197776 4.785211 5.104347 5.566440 5.079300 2.764246 5.025171 5.114300 5.299208 4.634448 2.354918 2.383109 5.370832 5.660669 1.385095 1.384714 0.000000 1.751328 4.004622 5.950606 5.570523 6.629504 3.395764 5.922178 4.373971 2.449710 3.497144 7.393553 5.274726 5.667148 7.837250 8.218116 3.211077 5.338648 5.111842 4.448467 1.399341 5.278455 5.050345 5.123713 0.000000 4.030135 4.012288 6.799129 7.723091 6.416544 3.927353 6.543113 4.457500 2.431696 3.116203 7.982105 6.395600 5.817296 8.680092 8.869135 3.489727 6.565963 6.564446 4.218121 1.393450 6.901313 6.910297 7.054044 2.411527 0.000000 2.711030 2.714887 7.307966 6.399415 7.955626 4.543894 7.258779 5.726150 3.724137 4.707030 8.710467 6.585155 7.018193 9.061099 9.577062 4.513166 6.658574 6.275742 5.756693 2.425500 6.468080 6.072476 6.167074 1.390716 2.795299 0.000000 4.541594 2.725415 8.016106 8.354052 7.778524 4.963171 7.780370 5.790334 3.709529 4.421850 9.222821 7.521989 7.142223 9.810717 10.147030 4.719034 7.684155 7.519838 5.574418 2.418682 7.856754 7.704120 7.857071 2.790641 1.389389 2.433565 0.000000 3.998645 1.759277 8.213841 7.755162 8.435463 5.192783 8.066198 6.298426 4.185568 5.054296 9.521667 7.578282 7.637782 9.956579 10.439364 5.108003 7.700114 7.370813 6.201566 2.767823 7.648044 7.319536 7.452721 2.388700 2.391286 1.390226 1.391322 0.000000 7.230962 11.451269 4.303647 7.392573 2.366808 4.692170 2.065478 3.875060 5.922340 6.050874 1.089005 3.375901 2.465906 2.136164 2.150763 4.702654 4.309190 4.158173 4.928126 7.181734 5.604970 5.481765 6.052721 7.780747 8.059994 9.085107 9.331375 9.766036 0.000000 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4.987611 6.239048 8.834554 5.597587 5.971937 6.202056 9.262088 9.875569 10.611808 11.157561 11.466147 2.488638 3.083251 3.774559 2.556317 0.000000 6.985845 12.060422 2.938971 5.700526 4.135226 5.838973 2.779327 4.730734 6.584086 6.512264 2.171866 2.899868 3.705428 2.799481 1.093646 5.623782 2.971316 3.798900 5.447640 7.825729 3.895275 4.552496 4.559437 8.077666 8.998555 9.416709 10.224638 10.387097 3.064065 2.600054 3.794113 3.165693 1.770081 0.000000 7.413251 12.085487 2.942188 6.905507 2.931667 5.807426 2.716997 4.181889 6.258691 5.937541 2.174955 3.475924 2.995712 3.485641 1.091875 5.372802 3.554920 4.689970 4.706620 7.630611 4.772808 5.675483 5.673588 8.179479 8.626204 9.564318 9.951864 10.347664 2.488327 3.796617 4.328458 3.760519 1.772887 1.777725 0.000000 4.421311 8.994161 4.499482 4.501437 4.783579 2.968916 2.696185 3.988100 4.842794 5.696249 3.326603 2.139877 3.730442 2.860160 4.441894 3.659120 3.371651 1.080407 5.241617 5.541985 3.883881 2.145769 3.367213 5.424224 6.723909 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6.160726 7.969354 7.438846 6.240320 4.140352 4.693756 5.801006 6.781807 5.447182 6.647265 2.495670 7.152082 4.301213 0.000000 4.879108 4.874187 6.889701 8.421076 6.050313 4.178337 6.554605 4.350223 2.637841 3.004704 7.932777 6.628785 5.646277 8.753044 8.804271 3.617195 6.829999 6.964907 3.993154 2.139630 7.341402 7.480617 7.636551 3.388518 1.082779 3.877969 2.149199 3.379101 7.878963 9.073001 8.360125 9.696747 9.775426 9.050164 8.469805 7.091071 4.788508 7.746837 7.982156 0.000000 2.848354 2.858994 7.771477 6.159278 8.722113 5.185623 7.793838 6.480812 4.598754 5.582531 9.209775 6.967401 7.709927 9.432608 10.050511 5.267957 7.002057 6.495010 6.578631 3.406472 6.618859 6.074310 6.141364 2.151577 3.876469 1.081177 3.413478 2.157393 9.673926 9.217941 8.997505 10.514808 11.076762 9.792438 10.114874 6.744902 7.549213 6.965919 6.009830 4.959144 0.000000 5.623308 2.871627 8.926547 9.434268 8.437580 5.825467 8.640332 6.584108 4.581258 5.159384 10.055246 8.483109 7.911469 10.677555 10.998443 5.579659 8.667068 8.518348 6.300003 3.400413 8.892301 8.756853 8.927078 3.872427 2.151357 3.412105 1.081799 2.156109 10.081425 10.889842 10.168684 11.667189 11.990696 11.137195 10.759756 8.592107 7.131570 9.251569 9.018280 2.484801 4.305438 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:-1.5687,1.6826,-.1598;-6.7443,.2943,.6132;2.8015,.0205,-2.0177;1.195,4.2575,-.7638;2.8464,-3.0405,-.0238;-.0952,-.842,1.5667;2.9509,-.833,.6049;.9903,-1.7299,-.3388;-1.1227,-1.2924,-.4921;-.7495,-1.8576,-1.7063;4.3722,-.9847,1.0732;2.4682,.4776,.2791;2.3491,-1.9315,.0967;4.6743,-.0851,2.2663;5.3352,-.7487,-.0897;-.083,-1.2186,.4033;2.4261,.8941,-1.0526;2.0561,1.3799,1.2596;.51,-2.1141,-1.5722;-2.4621,-.9064,-.2329;1.9985,2.152,-1.4351;1.635,2.6616,.9198;1.6177,3.0133,-.4194;-2.7965,.4391,-.0436;-3.4617,-1.8753,-.172;-4.1081,.815,.2258;-4.7812,-1.5189,.0779;-5.0819,-.1757,.2805;4.4429,-2.0223,1.3961;4.6713,.9717,1.9908;3.961,-.2417,3.0781;5.6726,-.3325,2.6347;6.3595,-.9286,.2456;5.2697,.2838,-.4442;5.1199,-1.422,-.9219;2.0574,1.0689,2.2942;1.1341,-2.5563,-2.3318;1.9671,2.4428,-2.4764;1.3093,3.3671,1.6724;-3.1955,-2.9146,-.3178;-4.3609,1.8555,.3759;-5.5549,-2.2735,.125; 0.2964160 0.0987069 0.0843182 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= 1.81D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 9.06D-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 -2184.35375906727 -2184.35375907 1 2.177285362844e+03 -1.126884196975e+04 3.843806858957e+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. PT1188.500S 2022-11-15T03:28:04.000 -101.56956 -101.56732 -24.71288 -24.70527 -19.13015 -19.12088 -14.41030 -14.39903 -14.37828 -14.36875 -10.34190 -10.33192 -10.28467 -10.27929 -10.26399 -10.26296 -10.25844 -10.24834 -10.23764 -10.22012 -10.20730 -10.20460 -10.20076 -10.20060 -10.19871 -10.19211 -10.15847 -10.15773 -9.48446 -9.48189 -7.24917 -7.24646 -7.23923 -7.23873 -7.23680 -7.23633 -1.25209 -1.24278 -1.12501 -1.08773 -1.04969 -0.98512 -0.96360 -0.92320 -0.89120 -0.88574 -0.86871 -0.83808 -0.79788 -0.78151 -0.77396 -0.76873 -0.75840 -0.70375 -0.69159 -0.67668 -0.65760 -0.65424 -0.64277 -0.62633 -0.60946 -0.59295 -0.57937 -0.57441 -0.55906 -0.54323 -0.53152 -0.51777 -0.51472 -0.50591 -0.49176 -0.49162 -0.48716 -0.48112 -0.47710 -0.47067 -0.46461 -0.46283 -0.45745 -0.45542 -0.45404 -0.44260 -0.42862 -0.42609 -0.41120 -0.40807 -0.40340 -0.39611 -0.39457 -0.38806 -0.38656 -0.38052 -0.37747 -0.37141 -0.36358 -0.35552 -0.34964 -0.34453 -0.33671 -0.33358 -0.32812 -0.31531 -0.30421 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0.31944 0.32202 0.32601 0.33014 0.33340 0.33694 0.34041 0.34302 0.34901 0.35119 0.35350 0.36144 0.36404 0.36830 0.37092 0.37133 0.38025 0.38187 0.38795 0.39148 0.39561 0.39951 0.40835 0.41218 0.41336 0.41792 0.42144 0.42501 0.42967 0.43452 0.43845 0.44083 0.44868 0.45481 0.45704 0.46678 0.47055 0.47458 0.47975 0.48141 0.48459 0.49313 0.49798 0.50239 0.50708 0.51112 0.51922 0.52634 0.53854 0.54282 0.55292 0.55769 0.56430 0.56522 0.56844 0.57113 0.57680 0.58576 0.58896 0.59671 0.59901 0.60455 0.61189 0.61435 0.61866 0.62346 0.63112 0.63443 0.63536 0.64833 0.65271 0.65498 0.65986 0.66326 0.67072 0.67592 0.68078 0.68509 0.68822 0.69198 0.69381 0.69728 0.70219 0.70681 0.71112 0.71139 0.71719 0.71826 0.72704 0.73240 0.73309 0.73461 0.74299 0.74999 0.75497 0.75902 0.76324 0.76622 0.77376 0.78390 0.79044 0.79667 0.80437 0.81497 0.82530 0.83002 0.83986 0.84167 0.84736 0.84935 0.85259 0.85532 0.85614 0.86168 0.86887 0.87821 0.88065 0.88677 0.89130 0.90552 0.90850 0.91511 0.91852 0.92330 0.92865 0.93174 0.93514 0.94371 0.94634 0.96110 0.96178 0.97006 0.97578 0.97864 0.98236 0.98813 0.99665 1.00533 1.00852 1.01667 1.02547 1.03244 1.03623 1.04821 1.05312 1.05845 1.07208 1.07651 1.08523 1.08792 1.10009 1.10477 1.11384 1.12172 1.12260 1.13973 1.14799 1.15725 1.16166 1.17154 1.17995 1.18482 1.19875 1.21301 1.21869 1.22636 1.23006 1.24603 1.25125 1.25559 1.26773 1.27045 1.28148 1.29118 1.29361 1.29914 1.31515 1.32113 1.32911 1.33479 1.34946 1.38045 1.38625 1.40412 1.40821 1.42833 1.43687 1.44271 1.45274 1.46386 1.46841 1.47137 1.47603 1.47919 1.49799 1.50033 1.50368 1.51305 1.52183 1.52629 1.53225 1.55320 1.55460 1.56136 1.56562 1.57054 1.57709 1.57965 1.59152 1.59929 1.60491 1.60992 1.61769 1.62203 1.62363 1.62724 1.63377 1.64018 1.64986 1.65741 1.66339 1.66820 1.68435 1.69158 1.70107 1.70759 1.71111 1.72070 1.72639 1.73123 1.73940 1.74591 1.75182 1.76242 1.77965 1.78589 1.80381 1.80759 1.81567 1.81934 1.84095 1.84374 1.86119 1.86252 1.86648 1.88244 1.88555 1.88763 1.90762 1.90967 1.92854 1.93463 1.93953 1.94045 1.94940 1.96022 1.96826 1.97132 1.98201 1.98438 1.99861 2.01089 2.02408 2.02612 2.03831 2.05795 2.05948 2.06656 2.07843 2.08793 2.09531 2.10092 2.12200 2.12824 2.13610 2.13826 2.15219 2.15770 2.17811 2.19765 2.22133 2.23169 2.23848 2.25143 2.26540 2.27504 2.28807 2.29251 2.30233 2.31256 2.31544 2.32441 2.33119 2.34048 2.37377 2.37734 2.39805 2.40580 2.41934 2.43048 2.45190 2.45968 2.47481 2.48567 2.49791 2.50700 2.51556 2.52320 2.54030 2.54630 2.55248 2.56487 2.56543 2.57889 2.59137 2.60482 2.61075 2.61935 2.62739 2.63183 2.64101 2.65450 2.66366 2.66746 2.68231 2.69911 2.71911 2.72201 2.73251 2.74466 2.75009 2.76128 2.76328 2.76768 2.77716 2.78403 2.78692 2.79199 2.79411 2.80864 2.81473 2.82197 2.83160 2.83768 2.84096 2.85385 2.86354 2.87178 2.88129 2.89293 2.89798 2.90125 2.91080 2.92462 2.94177 2.94599 2.94658 2.96473 2.97698 2.97800 2.98418 3.00474 3.02707 3.03816 3.06882 3.07423 3.11547 3.13085 3.14051 3.15306 3.15815 3.17935 3.19437 3.20975 3.24302 3.24741 3.33442 3.33714 3.34682 3.37937 3.38709 3.40350 3.41348 3.43395 3.44625 3.48672 3.50448 3.52788 3.54293 3.55509 3.57791 3.59968 3.61756 3.63267 3.69074 3.71218 3.71868 3.74619 3.76252 3.77513 3.79718 3.81000 3.81556 3.82063 3.85001 3.85965 3.86377 3.87864 3.89656 3.91895 3.93901 3.96120 3.96636 3.96914 4.00583 4.04339 4.06870 4.07981 4.08543 4.10326 4.10882 4.13215 4.14362 4.16691 4.18636 4.21308 4.32220 4.58172 4.72428 4.77588 4.82507 4.82825 4.85362 4.88203 4.92084 5.07674 5.10474 5.14018 5.15563 5.24792 5.31692 5.49062 5.78377 5.84394 6.34621 6.41396 6.43943 6.52098 6.71795 6.81215 9.76744 9.89180 23.50933 23.58545 23.84515 23.87334 23.88048 23.89224 23.91626 23.91915 23.95651 23.95883 23.99513 24.01632 24.02275 24.05096 24.06111 24.09327 24.14801 24.17756 25.82351 26.00636 26.11007 26.38562 26.58027 26.97719 35.49729 35.52808 35.60391 35.65210 50.02682 50.04979 66.80773 66.83319 215.75795 215.90325 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 0.570379 0.387944 -0.108999 -0.155209 -0.366278 -0.393900 0.551577 -0.132169 0.447599 -0.148136 0.078913 -0.491509 0.493296 -0.618575 -0.435742 0.087376 -0.156927 -0.199965 0.077524 -1.214010 -0.019211 -0.101303 -0.208440 -0.273292 0.219570 -0.215037 -0.807255 0.534367 0.180508 0.176672 0.171341 0.171227 0.170155 0.167473 0.166965 0.194776 0.225236 0.196122 0.186681 0.187340 0.205540 0.197378 -0.00000 2.6458 1.5706 -0.1978 3.0832 -157.3879 -182.4328 -175.2187 15.1327 6.0212 4.9588 14.2919 -10.7530 -3.5389 15.1327 6.0212 4.9588 119.1895 14.6175 -15.7313 -64.2617 -4.2848 30.9135 48.2434 23.3010 3.7589 0.5281 -11729.7323 -3455.7611 -1194.8852 144.2264 161.7582 159.4382 60.4458 -44.3786 -17.8858 -2478.7509 -2189.7972 -676.8473 -39.0510 -32.7753 -29.0381 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS23 APULGAR 2022-11-15T00:00:00.000 0 Wavefunction ipfencarbazone CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2184.3537591 RMSD=3.151e-09 Dipole=1.0100274,0.6583893,-0.1335277 Quadrupole=10.1837232,-7.1215507,-3.0621726,12.1256183,3.6409126,3.1456233 PG=C01 [X(C18H14Cl2F2N4O2)] 0 -1.5648547219 1.6001112861 -0.0286953246 0 -6.6295700474 0.0077784087 1.0315169554 0 2.7519681031 0.1175275805 -2.1452568802 0 1.0577185726 4.2833580517 -0.7739335832 0 3.0302194216 -2.9476997144 -0.1770093432 0 0.1023769302 -0.872317072 1.5940347713 0 3.0853701258 -0.7405132355 0.4588850343 0 1.1097046646 -1.7092139636 -0.376393708 0 -1.0239569296 -1.3538432274 -0.405185734 0 -0.6997843321 -1.8989255459 -1.6424383471 0 4.5360564409 -0.8385729272 0.8437141552 0 2.5342787416 0.5516756608 0.1697782776 0 2.4981534082 -1.8594574848 -0.0209455656 0 4.8713950986 0.0670528889 2.0232052966 0 5.4205222835 -0.5603571686 -0.3710088611 0 0.0620615677 -1.2432652633 0.4295042016 0 2.3993888949 0.9717763621 -1.154635196 0 2.144795786 1.4330838085 1.1780902348 0 0.5743743986 -2.1066540642 -1.5825393391 0 -2.3600660123 -1.0214386021 -0.0669181903 0 1.9020298724 2.2136260013 -1.5037882525 0 1.655566263 2.6987881452 0.8713036455 0 1.5473753061 3.0551633944 -0.4623841934 0 -2.7348350852 0.3092273771 0.1499462842 0 -3.3163025979 -2.0287972686 0.0450712917 0 -4.0422623294 0.6325516553 0.496626146 0 -4.6319514771 -1.7252311504 0.3726658889 0 -4.9721993481 -0.3955926757 0.6008553347 0 4.6653479861 -1.8739852178 1.1553837166 0 4.8116789946 1.1241262553 1.755159828 0 4.2127588616 -0.1206257431 2.8736779365 0 5.8981427266 -0.1427447926 2.3320741908 0 6.4686443576 -0.701510712 -0.0963129753 0 5.2948242806 0.4703007555 -0.7145293148 0 5.1837747293 -1.2380023287 -1.1937716467 0 2.2178038183 1.1179888058 2.2089461877 0 1.1702316427 -2.5210619604 -2.3795709791 0 1.7993919723 2.5073083313 -2.5397417243 0 1.34674809 3.3879377642 1.6459532472 0 -3.0188713617 -3.0563617823 -0.1224312775 0 -4.3260892133 1.6616931697 0.6676621845 0 -5.3719155158 -2.5095958478 0.4593493093 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:-1.5649,1.6001,-.0287;-6.6296,.0078,1.0315;2.752,.1175,-2.1453;1.0577,4.2834,-.7739;3.0302,-2.9477,-.177;.1024,-.8723,1.594;3.0854,-.7405,.4589;1.1097,-1.7092,-.3764;-1.024,-1.3538,-.4052;-.6998,-1.8989,-1.6424;4.5361,-.8386,.8437;2.5343,.5517,.1698;2.4982,-1.8595,-.0209;4.8714,.0671,2.0232;5.4205,-.5604,-.371;.0621,-1.2433,.4295;2.3994,.9718,-1.1546;2.1448,1.4331,1.1781;.5744,-2.1067,-1.5825;-2.3601,-1.0214,-.0669;1.902,2.2136,-1.5038;1.6556,2.6988,.8713;1.5474,3.0552,-.4624;-2.7348,.3092,.1499;-3.3163,-2.0288,.0451;-4.0423,.6326,.4966;-4.632,-1.7252,.3727;-4.9722,-.3956,.6009;4.6653,-1.874,1.1554;4.8117,1.1241,1.7552;4.2128,-.1206,2.8737;5.8981,-.1427,2.3321;6.4686,-.7015,-.0963;5.2948,.4703,-.7145;5.1838,-1.238,-1.1938;2.2178,1.118,2.2089;1.1702,-2.5211,-2.3796;1.7994,2.5073,-2.5397;1.3467,3.3879,1.646;-3.0189,-3.0564,-.1224;-4.3261,1.6617,.6677;-5.3719,-2.5096,.4593; 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 CONF2 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 3063.4392221510 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 -0.0579140772 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.413956 0.000000 5.031187 9.905412 0.000000 3.825321 8.979679 4.701612 0.000000 6.466783 10.173835 3.653360 7.518994 0.000000 3.394969 6.812496 4.688542 5.753341 4.002008 0.000000 5.228848 9.760528 2.762055 5.556122 2.297624 3.194399 0.000000 4.269168 8.051500 3.027027 6.005969 2.293900 2.365945 2.353577 0.000000 3.026576 5.944832 4.410260 6.020580 4.362200 2.344649 4.243744 2.163245 0.000000 3.949148 6.778489 4.029082 6.485657 4.142504 3.488860 4.481615 2.216554 1.390322 0.000000 6.627925 11.199232 3.609854 6.399203 2.785289 4.496847 1.504061 3.739862 5.721801 5.892311 0.000000 4.235741 9.220333 2.365430 4.122654 3.551316 3.157595 1.434237 2.727515 4.077086 4.443955 2.528655 0.000000 5.336357 9.376011 2.913004 6.354213 1.221360 3.053253 1.351702 1.441078 3.578903 3.585750 2.437804 2.418934 0.000000 6.927184 11.543793 4.676601 6.336035 4.161683 4.879563 2.507817 4.802449 6.532320 6.952701 1.524405 3.021947 3.677264 0.000000 7.319856 12.144735 3.275464 6.531308 3.383872 5.678150 2.484777 4.461283 6.493235 6.392687 1.528148 3.139979 3.217211 2.535241 0.000000 3.307808 6.834140 3.964436 5.743097 3.476049 1.222849 3.064966 1.401476 1.374180 2.302878 4.511316 3.066126 2.552869 5.233212 5.460795 0.000000 4.168666 9.339735 1.354764 3.593270 4.088520 4.028912 2.450705 3.075167 4.205886 4.252500 3.440365 1.395977 3.051375 4.126501 3.476888 3.588733 0.000000 3.904579 8.890584 3.625463 3.621629 4.670282 3.107951 2.475169 3.655389 4.507185 5.210499 3.315171 1.394729 3.521843 3.164586 4.135686 3.472896 2.391491 0.000000 4.553113 7.949901 3.163155 6.459080 2.951956 3.440493 3.512670 1.378160 2.123099 1.292370 4.815564 3.738791 2.490102 6.015878 5.229148 2.248605 3.604236 4.755738 0.000000 2.739771 4.527086 5.634681 6.349960 5.725188 2.973992 5.477971 3.550791 1.417782 2.451282 6.958390 5.146389 4.930181 7.605752 7.800168 2.482407 5.273371 5.279063 3.476455 0.000000 3.817275 9.169609 2.351065 2.351455 5.447241 4.728457 3.738893 4.157820 4.742907 4.868443 4.665274 2.441852 4.375408 5.085724 4.621467 4.367288 1.382557 2.803686 4.520364 5.540370 0.000000 3.519688 8.712674 4.118815 2.361163 5.905206 3.960749 3.747429 4.613588 5.023255 5.745045 4.561897 2.423709 4.720558 4.312130 5.132277 4.274837 2.764104 1.391212 5.502962 5.553886 2.436635 0.000000 3.462837 8.853289 3.593440 1.358414 6.189881 4.662830 4.197776 4.785211 5.104347 5.566440 5.079300 2.764246 5.025171 5.114300 5.299208 4.634448 2.354918 2.383109 5.370832 5.660669 1.385095 1.384714 0.000000 1.751328 4.004622 5.950606 5.570523 6.629504 3.395764 5.922178 4.373971 2.449710 3.497144 7.393553 5.274726 5.667148 7.837250 8.218116 3.211077 5.338648 5.111842 4.448467 1.399341 5.278455 5.050345 5.123713 0.000000 4.030135 4.012288 6.799129 7.723091 6.416544 3.927353 6.543113 4.457500 2.431696 3.116203 7.982105 6.395600 5.817296 8.680092 8.869135 3.489727 6.565963 6.564446 4.218121 1.393450 6.901313 6.910297 7.054044 2.411527 0.000000 2.711030 2.714887 7.307966 6.399415 7.955626 4.543894 7.258779 5.726150 3.724137 4.707030 8.710467 6.585155 7.018193 9.061099 9.577062 4.513166 6.658574 6.275742 5.756693 2.425500 6.468080 6.072476 6.167074 1.390716 2.795299 0.000000 4.541594 2.725415 8.016106 8.354052 7.778524 4.963171 7.780370 5.790334 3.709529 4.421850 9.222821 7.521989 7.142223 9.810717 10.147030 4.719034 7.684155 7.519838 5.574418 2.418682 7.856754 7.704120 7.857071 2.790641 1.389389 2.433565 0.000000 3.998645 1.759277 8.213841 7.755162 8.435463 5.192783 8.066198 6.298426 4.185568 5.054296 9.521667 7.578282 7.637782 9.956579 10.439364 5.108003 7.700114 7.370813 6.201566 2.767823 7.648044 7.319536 7.452721 2.388700 2.391286 1.390226 1.391322 0.000000 7.230962 11.451269 4.303647 7.392573 2.366808 4.692170 2.065478 3.875060 5.922340 6.050874 1.089005 3.375901 2.465906 2.136164 2.150763 4.702654 4.309190 4.158173 4.928126 7.181734 5.604970 5.481765 6.052721 7.780747 8.059994 9.085107 9.331375 9.766036 0.000000 6.638440 11.518336 4.524257 5.519898 4.846302 5.117546 2.852604 5.126007 6.697916 7.145540 2.181488 2.833317 4.172376 1.092162 2.780066 5.469988 3.782758 2.746039 6.287522 7.704372 4.502645 3.636181 4.393414 7.758263 8.884223 8.956441 9.960536 9.968262 3.061016 0.000000 6.690704 10.998461 5.232622 6.531035 4.324054 4.370099 2.736145 4.766081 6.300394 6.905848 2.177320 3.252746 3.787117 1.091938 3.489993 4.945967 4.550710 3.092815 6.086051 7.256762 5.472697 4.300911 5.321580 7.474794 8.266130 8.623400 9.330526 9.465980 2.496326 1.777413 0.000000 8.019171 12.595940 5.478380 7.257229 4.731623 5.887944 3.431888 5.720032 7.541539 7.900225 2.134168 4.058734 4.477023 1.092532 2.776541 6.236246 5.063653 4.231138 6.893740 8.644378 6.019572 5.311084 6.079868 8.915956 9.679544 10.138126 10.827115 11.010240 2.429316 1.765841 1.770407 0.000000 8.356982 13.165801 4.322346 7.388248 4.107876 6.589068 3.428748 5.460050 7.527285 7.430389 2.153447 4.137694 4.136583 2.763015 1.092677 6.450913 4.525348 4.987611 6.239048 8.834554 5.597587 5.971937 6.202056 9.262088 9.875569 10.611808 11.157561 11.466147 2.488638 3.083251 3.774559 2.556317 0.000000 6.985845 12.060422 2.938971 5.700526 4.135226 5.838973 2.779327 4.730734 6.584086 6.512264 2.171866 2.899868 3.705428 2.799481 1.093646 5.623782 2.971316 3.798900 5.447640 7.825729 3.895275 4.552496 4.559437 8.077666 8.998555 9.416709 10.224638 10.387097 3.064065 2.600054 3.794113 3.165693 1.770081 0.000000 7.413251 12.085487 2.942188 6.905507 2.931667 5.807426 2.716997 4.181889 6.258691 5.937541 2.174955 3.475924 2.995712 3.485641 1.091875 5.372802 3.554920 4.689970 4.706620 7.630611 4.772808 5.675483 5.673588 8.179479 8.626204 9.564318 9.951864 10.347664 2.488327 3.796617 4.328458 3.760519 1.772887 1.777725 0.000000 4.421311 8.994161 4.499482 4.501437 4.783579 2.968916 2.696185 3.988100 4.842794 5.696249 3.326603 2.139877 3.730442 2.860160 4.441894 3.659120 3.371651 1.080407 5.241617 5.541985 3.883881 2.145769 3.367213 5.424224 6.723909 6.508158 7.640352 7.521505 4.006542 2.633277 2.440467 3.892236 5.166667 4.293514 5.091774 0.000000 5.476439 8.880735 3.085279 6.992200 2.914250 4.432631 3.859397 2.162286 3.174124 2.104134 4.954706 4.219185 2.786433 6.307249 5.093491 3.278980 3.900156 5.407587 1.077979 4.478865 4.870297 6.168514 5.908649 5.445966 5.123495 6.737053 6.470972 7.150526 5.013028 6.606325 6.528069 7.085841 6.049563 5.360306 4.377315 5.949335 0.000000 4.294941 9.489412 2.602705 2.611994 6.070795 5.602663 4.603678 4.789029 5.237950 5.144505 5.489265 3.421411 5.089327 6.017685 5.217907 5.089356 2.153224 3.885297 4.868835 5.988990 1.081658 3.419442 2.163116 5.711847 7.309435 6.845376 8.231567 8.009034 6.408072 5.425241 6.483478 6.896168 6.169990 4.438338 5.224274 4.965412 5.070109 0.000000 3.805023 8.684737 5.200337 2.596376 6.804232 4.438573 4.634225 5.488810 5.684356 6.553834 5.355247 3.410822 5.624895 4.857338 6.021030 4.957641 3.845671 2.162690 6.419522 6.009742 3.407083 1.081840 2.143846 5.326896 7.324472 6.160726 7.969354 7.438846 6.240320 4.140352 4.693756 5.801006 6.781807 5.447182 6.647265 2.495670 7.152082 4.301213 0.000000 4.879108 4.874187 6.889701 8.421076 6.050313 4.178337 6.554605 4.350223 2.637841 3.004704 7.932777 6.628785 5.646277 8.753044 8.804271 3.617195 6.829999 6.964907 3.993154 2.139630 7.341402 7.480617 7.636551 3.388518 1.082779 3.877969 2.149199 3.379101 7.878963 9.073001 8.360125 9.696747 9.775426 9.050164 8.469805 7.091071 4.788508 7.746837 7.982156 0.000000 2.848354 2.858994 7.771477 6.159278 8.722113 5.185623 7.793838 6.480812 4.598754 5.582531 9.209775 6.967401 7.709927 9.432608 10.050511 5.267957 7.002057 6.495010 6.578631 3.406472 6.618859 6.074310 6.141364 2.151577 3.876469 1.081177 3.413478 2.157393 9.673926 9.217941 8.997505 10.514808 11.076762 9.792438 10.114874 6.744902 7.549213 6.965919 6.009830 4.959144 0.000000 5.623308 2.871627 8.926547 9.434268 8.437580 5.825467 8.640332 6.584108 4.581258 5.159384 10.055246 8.483109 7.911469 10.677555 10.998443 5.579659 8.667068 8.518348 6.300003 3.400413 8.892301 8.756853 8.927078 3.872427 2.151357 3.412105 1.081799 2.156109 10.081425 10.889842 10.168684 11.667189 11.990696 11.137195 10.759756 8.592107 7.131570 9.251569 9.018280 2.484801 4.305438 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:-1.5687,1.6826,-.1598;-6.7443,.2943,.6132;2.8015,.0205,-2.0177;1.195,4.2575,-.7638;2.8464,-3.0405,-.0238;-.0952,-.842,1.5667;2.9509,-.833,.6049;.9903,-1.7299,-.3388;-1.1227,-1.2924,-.4921;-.7495,-1.8576,-1.7063;4.3722,-.9847,1.0732;2.4682,.4776,.2791;2.3491,-1.9315,.0967;4.6743,-.0851,2.2663;5.3352,-.7487,-.0897;-.083,-1.2186,.4033;2.4261,.8941,-1.0526;2.0561,1.3799,1.2596;.51,-2.1141,-1.5722;-2.4621,-.9064,-.2329;1.9985,2.152,-1.4351;1.635,2.6616,.9198;1.6177,3.0133,-.4194;-2.7965,.4391,-.0436;-3.4617,-1.8753,-.172;-4.1081,.815,.2258;-4.7812,-1.5189,.0779;-5.0819,-.1757,.2805;4.4429,-2.0223,1.3961;4.6713,.9717,1.9908;3.961,-.2417,3.0781;5.6726,-.3325,2.6347;6.3595,-.9286,.2456;5.2697,.2838,-.4442;5.1199,-1.422,-.9219;2.0574,1.0689,2.2942;1.1341,-2.5563,-2.3318;1.9671,2.4428,-2.4764;1.3093,3.3671,1.6724;-3.1955,-2.9146,-.3178;-4.3609,1.8555,.3759;-5.5549,-2.2735,.125; 0.2964160 0.0987069 0.0843182 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= 1.81D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 9.06D-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 -2184.35375906727 -2184.35375907 1 2.177285362844e+03 -1.126884196975e+04 3.843806858957e+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 4.7634 260.29 0.0614 0.000 105 110 0.10967 109 110 0.68102 -2184.17870836 2 Singlet-A 4.8431 256.00 0.0083 0.000 105 110 -0.12353 107 110 0.30929 109 111 0.51863 109 112 -0.27130 3 Singlet-A 4.9712 249.41 0.0708 0.000 107 110 -0.11952 108 111 -0.14733 108 113 0.12215 109 111 0.37787 109 112 0.50698 4 Singlet-A 5.2111 237.93 0.0214 0.000 108 110 0.56389 108 111 -0.23176 108 112 -0.17279 109 112 -0.23719 5 Singlet-A 5.2283 237.14 0.0635 0.000 105 111 -0.16486 106 112 -0.23142 106 113 -0.10645 106 114 0.13849 107 110 0.17449 107 111 -0.15135 108 110 -0.12547 108 111 -0.27399 108 112 -0.19361 108 113 0.31129 109 111 -0.16404 109 113 -0.18224 109 114 -0.11100 6 Singlet-A 5.2394 236.64 0.0224 0.000 105 111 -0.13534 105 112 0.12979 106 111 0.17735 107 110 0.35597 107 111 -0.11011 107 112 0.19140 108 110 0.24937 108 111 0.16623 109 111 -0.19113 109 112 0.28317 109 113 0.11418 7 Singlet-A 5.3746 230.68 0.0098 0.000 108 110 -0.25091 108 111 -0.31107 108 112 -0.20985 109 113 0.49187 109 114 0.11680 8 Singlet-A 5.5059 225.18 0.0487 0.000 105 110 0.18228 106 111 -0.16329 107 110 0.17237 107 112 -0.19552 108 112 0.32974 108 113 0.26700 109 113 0.36631 9 Singlet-A 5.5153 224.80 0.0190 0.000 106 111 0.11247 107 110 0.15909 107 111 -0.10722 108 111 -0.41484 108 112 0.42518 108 113 -0.19802 109 113 -0.13809 10 Singlet-A 5.5647 222.80 0.0820 0.000 105 110 0.29292 106 110 -0.30496 107 110 0.22347 107 111 0.38175 107 112 -0.23207 108 112 -0.14969 109 113 -0.10188 PT60453.300S 2022-11-15T04:31:12.000 -101.56956 -101.56732 -24.71288 -24.70527 -19.13015 -19.12088 -14.41030 -14.39903 -14.37828 -14.36875 -10.34190 -10.33192 -10.28467 -10.27929 -10.26399 -10.26296 -10.25844 -10.24834 -10.23764 -10.22012 -10.20730 -10.20460 -10.20076 -10.20060 -10.19871 -10.19211 -10.15847 -10.15773 -9.48446 -9.48189 -7.24917 -7.24646 -7.23923 -7.23873 -7.23680 -7.23633 -1.25209 -1.24278 -1.12501 -1.08773 -1.04969 -0.98512 -0.96360 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0.14429 0.14555 0.14759 0.15143 0.15419 0.15684 0.15852 0.16221 0.16301 0.16570 0.16847 0.17405 0.17756 0.17897 0.18014 0.18387 0.18429 0.18533 0.18624 0.19024 0.19807 0.19830 0.20228 0.20424 0.20669 0.20950 0.21107 0.21391 0.21588 0.21736 0.21921 0.22099 0.22631 0.22787 0.22934 0.23152 0.23386 0.23499 0.23667 0.23847 0.24149 0.24309 0.25004 0.25243 0.25320 0.25680 0.25950 0.26284 0.26638 0.26957 0.26987 0.27264 0.27552 0.27838 0.28027 0.28476 0.28784 0.29137 0.29394 0.29778 0.29973 0.30280 0.30669 0.30831 0.31024 0.31360 0.31617 0.31944 0.32202 0.32601 0.33014 0.33340 0.33694 0.34041 0.34302 0.34901 0.35119 0.35350 0.36144 0.36404 0.36830 0.37092 0.37133 0.38025 0.38187 0.38795 0.39148 0.39561 0.39951 0.40835 0.41218 0.41336 0.41792 0.42144 0.42501 0.42967 0.43452 0.43845 0.44083 0.44868 0.45481 0.45704 0.46678 0.47055 0.47458 0.47975 0.48141 0.48459 0.49313 0.49798 0.50239 0.50708 0.51112 0.51922 0.52634 0.53854 0.54282 0.55292 0.55769 0.56430 0.56522 0.56844 0.57113 0.57680 0.58576 0.58896 0.59671 0.59901 0.60455 0.61189 0.61435 0.61866 0.62346 0.63112 0.63443 0.63536 0.64833 0.65271 0.65498 0.65986 0.66326 0.67072 0.67592 0.68078 0.68509 0.68822 0.69198 0.69381 0.69728 0.70219 0.70681 0.71112 0.71139 0.71719 0.71826 0.72704 0.73240 0.73309 0.73461 0.74299 0.74999 0.75497 0.75902 0.76324 0.76622 0.77376 0.78390 0.79044 0.79667 0.80437 0.81497 0.82530 0.83002 0.83986 0.84167 0.84736 0.84935 0.85259 0.85532 0.85614 0.86168 0.86887 0.87821 0.88065 0.88677 0.89130 0.90552 0.90850 0.91511 0.91852 0.92330 0.92865 0.93174 0.93514 0.94371 0.94634 0.96110 0.96178 0.97006 0.97578 0.97864 0.98236 0.98813 0.99665 1.00533 1.00852 1.01667 1.02547 1.03244 1.03623 1.04821 1.05312 1.05845 1.07208 1.07651 1.08523 1.08792 1.10009 1.10477 1.11384 1.12172 1.12260 1.13973 1.14799 1.15725 1.16166 1.17154 1.17995 1.18482 1.19875 1.21301 1.21869 1.22636 1.23006 1.24603 1.25125 1.25559 1.26773 1.27045 1.28148 1.29118 1.29361 1.29914 1.31515 1.32113 1.32911 1.33479 1.34946 1.38045 1.38625 1.40412 1.40821 1.42833 1.43687 1.44271 1.45274 1.46386 1.46841 1.47137 1.47603 1.47919 1.49799 1.50033 1.50368 1.51305 1.52183 1.52629 1.53225 1.55320 1.55460 1.56136 1.56562 1.57054 1.57709 1.57965 1.59152 1.59929 1.60491 1.60992 1.61769 1.62203 1.62363 1.62724 1.63377 1.64018 1.64986 1.65741 1.66339 1.66820 1.68435 1.69158 1.70107 1.70759 1.71111 1.72070 1.72639 1.73123 1.73940 1.74591 1.75182 1.76242 1.77965 1.78589 1.80381 1.80759 1.81567 1.81934 1.84095 1.84374 1.86119 1.86252 1.86648 1.88244 1.88555 1.88763 1.90762 1.90967 1.92854 1.93463 1.93953 1.94045 1.94940 1.96022 1.96826 1.97132 1.98201 1.98438 1.99861 2.01089 2.02408 2.02612 2.03831 2.05795 2.05948 2.06656 2.07843 2.08793 2.09531 2.10092 2.12200 2.12824 2.13610 2.13826 2.15219 2.15770 2.17811 2.19765 2.22133 2.23169 2.23848 2.25143 2.26540 2.27504 2.28807 2.29251 2.30233 2.31256 2.31544 2.32441 2.33119 2.34048 2.37377 2.37734 2.39805 2.40580 2.41934 2.43048 2.45190 2.45968 2.47481 2.48567 2.49791 2.50700 2.51556 2.52320 2.54030 2.54630 2.55248 2.56487 2.56543 2.57889 2.59137 2.60482 2.61075 2.61935 2.62739 2.63183 2.64101 2.65450 2.66366 2.66746 2.68231 2.69911 2.71911 2.72201 2.73251 2.74466 2.75009 2.76128 2.76328 2.76768 2.77716 2.78403 2.78692 2.79199 2.79411 2.80864 2.81473 2.82197 2.83160 2.83768 2.84096 2.85385 2.86354 2.87178 2.88129 2.89293 2.89798 2.90125 2.91080 2.92462 2.94177 2.94599 2.94658 2.96473 2.97698 2.97800 2.98418 3.00474 3.02707 3.03816 3.06882 3.07423 3.11547 3.13085 3.14051 3.15306 3.15815 3.17935 3.19437 3.20975 3.24302 3.24741 3.33442 3.33714 3.34682 3.37937 3.38709 3.40350 3.41348 3.43395 3.44625 3.48672 3.50448 3.52788 3.54293 3.55509 3.57791 3.59968 3.61756 3.63267 3.69074 3.71218 3.71868 3.74619 3.76252 3.77513 3.79718 3.81000 3.81556 3.82063 3.85001 3.85965 3.86377 3.87864 3.89656 3.91895 3.93901 3.96120 3.96636 3.96914 4.00583 4.04339 4.06870 4.07981 4.08543 4.10326 4.10882 4.13215 4.14362 4.16691 4.18636 4.21308 4.32220 4.58172 4.72428 4.77588 4.82507 4.82825 4.85362 4.88203 4.92084 5.07674 5.10474 5.14018 5.15563 5.24792 5.31692 5.49062 5.78377 5.84394 6.34621 6.41396 6.43943 6.52098 6.71795 6.81215 9.76744 9.89180 23.50933 23.58545 23.84515 23.87334 23.88048 23.89224 23.91626 23.91915 23.95651 23.95883 23.99513 24.01632 24.02275 24.05096 24.06111 24.09327 24.14801 24.17756 25.82351 26.00636 26.11007 26.38562 26.58027 26.97719 35.49729 35.52808 35.60391 35.65210 50.02682 50.04979 66.80773 66.83319 215.75795 215.90325 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 0.570379 0.387944 -0.108999 -0.155209 -0.366278 -0.393900 0.551577 -0.132169 0.447599 -0.148136 0.078913 -0.491509 0.493296 -0.618575 -0.435742 0.087376 -0.156927 -0.199965 0.077524 -1.214010 -0.019211 -0.101303 -0.208440 -0.273292 0.219570 -0.215037 -0.807255 0.534367 0.180508 0.176672 0.171341 0.171227 0.170155 0.167473 0.166965 0.194776 0.225236 0.196122 0.186681 0.187340 0.205540 0.197378 -0.00000 2.6458 1.5706 -0.1978 3.0832 -157.3879 -182.4328 -175.2187 15.1327 6.0212 4.9588 14.2919 -10.7530 -3.5389 15.1327 6.0212 4.9588 119.1895 14.6175 -15.7313 -64.2617 -4.2848 30.9135 48.2434 23.3010 3.7589 0.5281 -11729.7323 -3455.7611 -1194.8852 144.2264 161.7582 159.4382 60.4458 -44.3786 -17.8858 -2478.7509 -2189.7972 -676.8473 -39.0510 -32.7753 -29.0381 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS23 APULGAR 2022-11-15T00:00:00.000 0 Electronic spectrum ipfencarbazone CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2184.3537591 RMSD=3.638e-09 PG=C01 [X(C18H14Cl2F2N4O2)] 0 -1.5648547219 1.6001112861 -0.0286953246 0 -6.6295700474 0.0077784087 1.0315169554 0 2.7519681031 0.1175275805 -2.1452568802 0 1.0577185726 4.2833580517 -0.7739335832 0 3.0302194216 -2.9476997144 -0.1770093432 0 0.1023769302 -0.872317072 1.5940347713 0 3.0853701258 -0.7405132355 0.4588850343 0 1.1097046646 -1.7092139636 -0.376393708 0 -1.0239569296 -1.3538432274 -0.405185734 0 -0.6997843321 -1.8989255459 -1.6424383471 0 4.5360564409 -0.8385729272 0.8437141552 0 2.5342787416 0.5516756608 0.1697782776 0 2.4981534082 -1.8594574848 -0.0209455656 0 4.8713950986 0.0670528889 2.0232052966 0 5.4205222835 -0.5603571686 -0.3710088611 0 0.0620615677 -1.2432652633 0.4295042016 0 2.3993888949 0.9717763621 -1.154635196 0 2.144795786 1.4330838085 1.1780902348 0 0.5743743986 -2.1066540642 -1.5825393391 0 -2.3600660123 -1.0214386021 -0.0669181903 0 1.9020298724 2.2136260013 -1.5037882525 0 1.655566263 2.6987881452 0.8713036455 0 1.5473753061 3.0551633944 -0.4623841934 0 -2.7348350852 0.3092273771 0.1499462842 0 -3.3163025979 -2.0287972686 0.0450712917 0 -4.0422623294 0.6325516553 0.496626146 0 -4.6319514771 -1.7252311504 0.3726658889 0 -4.9721993481 -0.3955926757 0.6008553347 0 4.6653479861 -1.8739852178 1.1553837166 0 4.8116789946 1.1241262553 1.755159828 0 4.2127588616 -0.1206257431 2.8736779365 0 5.8981427266 -0.1427447926 2.3320741908 0 6.4686443576 -0.701510712 -0.0963129753 0 5.2948242806 0.4703007555 -0.7145293148 0 5.1837747293 -1.2380023287 -1.1937716467 0 2.2178038183 1.1179888058 2.2089461877 0 1.1702316427 -2.5210619604 -2.3795709791 0 1.7993919723 2.5073083313 -2.5397417243 0 1.34674809 3.3879377642 1.6459532472 0 -3.0188713617 -3.0563617823 -0.1224312775 0 -4.3260892133 1.6616931697 0.6676621845 0 -5.3719155158 -2.5095958478 0.4593493093 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:-1.5649,1.6001,-.0287;-6.6296,.0078,1.0315;2.752,.1175,-2.1453;1.0577,4.2834,-.7739;3.0302,-2.9477,-.177;.1024,-.8723,1.594;3.0854,-.7405,.4589;1.1097,-1.7092,-.3764;-1.024,-1.3538,-.4052;-.6998,-1.8989,-1.6424;4.5361,-.8386,.8437;2.5343,.5517,.1698;2.4982,-1.8595,-.0209;4.8714,.0671,2.0232;5.4205,-.5604,-.371;.0621,-1.2433,.4295;2.3994,.9718,-1.1546;2.1448,1.4331,1.1781;.5744,-2.1067,-1.5825;-2.3601,-1.0214,-.0669;1.902,2.2136,-1.5038;1.6556,2.6988,.8713;1.5474,3.0552,-.4624;-2.7348,.3092,.1499;-3.3163,-2.0288,.0451;-4.0423,.6326,.4966;-4.632,-1.7252,.3727;-4.9722,-.3956,.6009;4.6653,-1.874,1.1554;4.8117,1.1241,1.7552;4.2128,-.1206,2.8737;5.8981,-.1427,2.3321;6.4686,-.7015,-.0963;5.2948,.4703,-.7145;5.1838,-1.238,-1.1938;2.2178,1.118,2.2089;1.1702,-2.5211,-2.3796;1.7994,2.5073,-2.5397;1.3467,3.3879,1.646;-3.0189,-3.0564,-.1224;-4.3261,1.6617,.6677;-5.3719,-2.5096,.4593; 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 CONF2 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 3063.4392221510 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 -0.0579140772 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.413956 0.000000 5.031187 9.905412 0.000000 3.825321 8.979679 4.701612 0.000000 6.466783 10.173835 3.653360 7.518994 0.000000 3.394969 6.812496 4.688542 5.753341 4.002008 0.000000 5.228848 9.760528 2.762055 5.556122 2.297624 3.194399 0.000000 4.269168 8.051500 3.027027 6.005969 2.293900 2.365945 2.353577 0.000000 3.026576 5.944832 4.410260 6.020580 4.362200 2.344649 4.243744 2.163245 0.000000 3.949148 6.778489 4.029082 6.485657 4.142504 3.488860 4.481615 2.216554 1.390322 0.000000 6.627925 11.199232 3.609854 6.399203 2.785289 4.496847 1.504061 3.739862 5.721801 5.892311 0.000000 4.235741 9.220333 2.365430 4.122654 3.551316 3.157595 1.434237 2.727515 4.077086 4.443955 2.528655 0.000000 5.336357 9.376011 2.913004 6.354213 1.221360 3.053253 1.351702 1.441078 3.578903 3.585750 2.437804 2.418934 0.000000 6.927184 11.543793 4.676601 6.336035 4.161683 4.879563 2.507817 4.802449 6.532320 6.952701 1.524405 3.021947 3.677264 0.000000 7.319856 12.144735 3.275464 6.531308 3.383872 5.678150 2.484777 4.461283 6.493235 6.392687 1.528148 3.139979 3.217211 2.535241 0.000000 3.307808 6.834140 3.964436 5.743097 3.476049 1.222849 3.064966 1.401476 1.374180 2.302878 4.511316 3.066126 2.552869 5.233212 5.460795 0.000000 4.168666 9.339735 1.354764 3.593270 4.088520 4.028912 2.450705 3.075167 4.205886 4.252500 3.440365 1.395977 3.051375 4.126501 3.476888 3.588733 0.000000 3.904579 8.890584 3.625463 3.621629 4.670282 3.107951 2.475169 3.655389 4.507185 5.210499 3.315171 1.394729 3.521843 3.164586 4.135686 3.472896 2.391491 0.000000 4.553113 7.949901 3.163155 6.459080 2.951956 3.440493 3.512670 1.378160 2.123099 1.292370 4.815564 3.738791 2.490102 6.015878 5.229148 2.248605 3.604236 4.755738 0.000000 2.739771 4.527086 5.634681 6.349960 5.725188 2.973992 5.477971 3.550791 1.417782 2.451282 6.958390 5.146389 4.930181 7.605752 7.800168 2.482407 5.273371 5.279063 3.476455 0.000000 3.817275 9.169609 2.351065 2.351455 5.447241 4.728457 3.738893 4.157820 4.742907 4.868443 4.665274 2.441852 4.375408 5.085724 4.621467 4.367288 1.382557 2.803686 4.520364 5.540370 0.000000 3.519688 8.712674 4.118815 2.361163 5.905206 3.960749 3.747429 4.613588 5.023255 5.745045 4.561897 2.423709 4.720558 4.312130 5.132277 4.274837 2.764104 1.391212 5.502962 5.553886 2.436635 0.000000 3.462837 8.853289 3.593440 1.358414 6.189881 4.662830 4.197776 4.785211 5.104347 5.566440 5.079300 2.764246 5.025171 5.114300 5.299208 4.634448 2.354918 2.383109 5.370832 5.660669 1.385095 1.384714 0.000000 1.751328 4.004622 5.950606 5.570523 6.629504 3.395764 5.922178 4.373971 2.449710 3.497144 7.393553 5.274726 5.667148 7.837250 8.218116 3.211077 5.338648 5.111842 4.448467 1.399341 5.278455 5.050345 5.123713 0.000000 4.030135 4.012288 6.799129 7.723091 6.416544 3.927353 6.543113 4.457500 2.431696 3.116203 7.982105 6.395600 5.817296 8.680092 8.869135 3.489727 6.565963 6.564446 4.218121 1.393450 6.901313 6.910297 7.054044 2.411527 0.000000 2.711030 2.714887 7.307966 6.399415 7.955626 4.543894 7.258779 5.726150 3.724137 4.707030 8.710467 6.585155 7.018193 9.061099 9.577062 4.513166 6.658574 6.275742 5.756693 2.425500 6.468080 6.072476 6.167074 1.390716 2.795299 0.000000 4.541594 2.725415 8.016106 8.354052 7.778524 4.963171 7.780370 5.790334 3.709529 4.421850 9.222821 7.521989 7.142223 9.810717 10.147030 4.719034 7.684155 7.519838 5.574418 2.418682 7.856754 7.704120 7.857071 2.790641 1.389389 2.433565 0.000000 3.998645 1.759277 8.213841 7.755162 8.435463 5.192783 8.066198 6.298426 4.185568 5.054296 9.521667 7.578282 7.637782 9.956579 10.439364 5.108003 7.700114 7.370813 6.201566 2.767823 7.648044 7.319536 7.452721 2.388700 2.391286 1.390226 1.391322 0.000000 7.230962 11.451269 4.303647 7.392573 2.366808 4.692170 2.065478 3.875060 5.922340 6.050874 1.089005 3.375901 2.465906 2.136164 2.150763 4.702654 4.309190 4.158173 4.928126 7.181734 5.604970 5.481765 6.052721 7.780747 8.059994 9.085107 9.331375 9.766036 0.000000 6.638440 11.518336 4.524257 5.519898 4.846302 5.117546 2.852604 5.126007 6.697916 7.145540 2.181488 2.833317 4.172376 1.092162 2.780066 5.469988 3.782758 2.746039 6.287522 7.704372 4.502645 3.636181 4.393414 7.758263 8.884223 8.956441 9.960536 9.968262 3.061016 0.000000 6.690704 10.998461 5.232622 6.531035 4.324054 4.370099 2.736145 4.766081 6.300394 6.905848 2.177320 3.252746 3.787117 1.091938 3.489993 4.945967 4.550710 3.092815 6.086051 7.256762 5.472697 4.300911 5.321580 7.474794 8.266130 8.623400 9.330526 9.465980 2.496326 1.777413 0.000000 8.019171 12.595940 5.478380 7.257229 4.731623 5.887944 3.431888 5.720032 7.541539 7.900225 2.134168 4.058734 4.477023 1.092532 2.776541 6.236246 5.063653 4.231138 6.893740 8.644378 6.019572 5.311084 6.079868 8.915956 9.679544 10.138126 10.827115 11.010240 2.429316 1.765841 1.770407 0.000000 8.356982 13.165801 4.322346 7.388248 4.107876 6.589068 3.428748 5.460050 7.527285 7.430389 2.153447 4.137694 4.136583 2.763015 1.092677 6.450913 4.525348 4.987611 6.239048 8.834554 5.597587 5.971937 6.202056 9.262088 9.875569 10.611808 11.157561 11.466147 2.488638 3.083251 3.774559 2.556317 0.000000 6.985845 12.060422 2.938971 5.700526 4.135226 5.838973 2.779327 4.730734 6.584086 6.512264 2.171866 2.899868 3.705428 2.799481 1.093646 5.623782 2.971316 3.798900 5.447640 7.825729 3.895275 4.552496 4.559437 8.077666 8.998555 9.416709 10.224638 10.387097 3.064065 2.600054 3.794113 3.165693 1.770081 0.000000 7.413251 12.085487 2.942188 6.905507 2.931667 5.807426 2.716997 4.181889 6.258691 5.937541 2.174955 3.475924 2.995712 3.485641 1.091875 5.372802 3.554920 4.689970 4.706620 7.630611 4.772808 5.675483 5.673588 8.179479 8.626204 9.564318 9.951864 10.347664 2.488327 3.796617 4.328458 3.760519 1.772887 1.777725 0.000000 4.421311 8.994161 4.499482 4.501437 4.783579 2.968916 2.696185 3.988100 4.842794 5.696249 3.326603 2.139877 3.730442 2.860160 4.441894 3.659120 3.371651 1.080407 5.241617 5.541985 3.883881 2.145769 3.367213 5.424224 6.723909 6.508158 7.640352 7.521505 4.006542 2.633277 2.440467 3.892236 5.166667 4.293514 5.091774 0.000000 5.476439 8.880735 3.085279 6.992200 2.914250 4.432631 3.859397 2.162286 3.174124 2.104134 4.954706 4.219185 2.786433 6.307249 5.093491 3.278980 3.900156 5.407587 1.077979 4.478865 4.870297 6.168514 5.908649 5.445966 5.123495 6.737053 6.470972 7.150526 5.013028 6.606325 6.528069 7.085841 6.049563 5.360306 4.377315 5.949335 0.000000 4.294941 9.489412 2.602705 2.611994 6.070795 5.602663 4.603678 4.789029 5.237950 5.144505 5.489265 3.421411 5.089327 6.017685 5.217907 5.089356 2.153224 3.885297 4.868835 5.988990 1.081658 3.419442 2.163116 5.711847 7.309435 6.845376 8.231567 8.009034 6.408072 5.425241 6.483478 6.896168 6.169990 4.438338 5.224274 4.965412 5.070109 0.000000 3.805023 8.684737 5.200337 2.596376 6.804232 4.438573 4.634225 5.488810 5.684356 6.553834 5.355247 3.410822 5.624895 4.857338 6.021030 4.957641 3.845671 2.162690 6.419522 6.009742 3.407083 1.081840 2.143846 5.326896 7.324472 6.160726 7.969354 7.438846 6.240320 4.140352 4.693756 5.801006 6.781807 5.447182 6.647265 2.495670 7.152082 4.301213 0.000000 4.879108 4.874187 6.889701 8.421076 6.050313 4.178337 6.554605 4.350223 2.637841 3.004704 7.932777 6.628785 5.646277 8.753044 8.804271 3.617195 6.829999 6.964907 3.993154 2.139630 7.341402 7.480617 7.636551 3.388518 1.082779 3.877969 2.149199 3.379101 7.878963 9.073001 8.360125 9.696747 9.775426 9.050164 8.469805 7.091071 4.788508 7.746837 7.982156 0.000000 2.848354 2.858994 7.771477 6.159278 8.722113 5.185623 7.793838 6.480812 4.598754 5.582531 9.209775 6.967401 7.709927 9.432608 10.050511 5.267957 7.002057 6.495010 6.578631 3.406472 6.618859 6.074310 6.141364 2.151577 3.876469 1.081177 3.413478 2.157393 9.673926 9.217941 8.997505 10.514808 11.076762 9.792438 10.114874 6.744902 7.549213 6.965919 6.009830 4.959144 0.000000 5.623308 2.871627 8.926547 9.434268 8.437580 5.825467 8.640332 6.584108 4.581258 5.159384 10.055246 8.483109 7.911469 10.677555 10.998443 5.579659 8.667068 8.518348 6.300003 3.400413 8.892301 8.756853 8.927078 3.872427 2.151357 3.412105 1.081799 2.156109 10.081425 10.889842 10.168684 11.667189 11.990696 11.137195 10.759756 8.592107 7.131570 9.251569 9.018280 2.484801 4.305438 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:-1.5687,1.6826,-.1598;-6.7443,.2943,.6132;2.8015,.0205,-2.0177;1.195,4.2575,-.7638;2.8464,-3.0405,-.0238;-.0952,-.842,1.5667;2.9509,-.833,.6049;.9903,-1.7299,-.3388;-1.1227,-1.2924,-.4921;-.7495,-1.8576,-1.7063;4.3722,-.9847,1.0732;2.4682,.4776,.2791;2.3491,-1.9315,.0967;4.6743,-.0851,2.2663;5.3352,-.7487,-.0897;-.083,-1.2186,.4033;2.4261,.8941,-1.0526;2.0561,1.3799,1.2596;.51,-2.1141,-1.5722;-2.4621,-.9064,-.2329;1.9985,2.152,-1.4351;1.635,2.6616,.9198;1.6177,3.0133,-.4194;-2.7965,.4391,-.0436;-3.4617,-1.8753,-.172;-4.1081,.815,.2258;-4.7812,-1.5189,.0779;-5.0819,-.1757,.2805;4.4429,-2.0223,1.3961;4.6713,.9717,1.9908;3.961,-.2417,3.0781;5.6726,-.3325,2.6347;6.3595,-.9286,.2456;5.2697,.2838,-.4442;5.1199,-1.422,-.9219;2.0574,1.0689,2.2942;1.1341,-2.5563,-2.3318;1.9671,2.4428,-2.4764;1.3093,3.3671,1.6724;-3.1955,-2.9146,-.3178;-4.3609,1.8555,.3759;-5.5549,-2.2735,.125; 0.2964160 0.0987069 0.0843182 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= 9.51D-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= 1344 1339 1344 1344 1344 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -2184.35785853648 -2184.44903240900 -0.091173872515 -2184.44895062028 0.000081788717 -2184.44956583397 -0.000615213688 -2184.44964848969 -0.000082655720 -2184.44965381926 -0.000005329574 -2184.44965521789 -0.000001398625 -2184.44965526146 -0.000000043565 -2184.44965527258 -0.000000011129 -2184.44965527259 -0.000000000003 -2184.44965527273 -0.000000000145 -2184.44965527276 -0.000000000032 -2184.44965527 12 2.176851697902e+03 -1.126907830024e+04 3.844380958186e+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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0.71062 0.71327 0.71670 0.71939 0.72384 0.72660 0.73079 0.73391 0.73614 0.74246 0.74312 0.74841 0.75172 0.75629 0.76084 0.76907 0.77049 0.77377 0.77506 0.77912 0.78225 0.78866 0.79215 0.79606 0.79979 0.80840 0.81187 0.81733 0.82063 0.82709 0.83366 0.83457 0.84131 0.84882 0.85389 0.86001 0.86434 0.87003 0.87493 0.87807 0.87950 0.89144 0.89558 0.89817 0.90166 0.90813 0.91356 0.91734 0.92175 0.92433 0.93219 0.93618 0.94969 0.95435 0.95852 0.96198 0.96524 0.97370 0.97934 0.98352 0.98685 0.99105 0.99476 1.00575 1.00673 1.01266 1.02313 1.02779 1.03047 1.03703 1.04048 1.04659 1.05023 1.05658 1.06336 1.06691 1.06906 1.07526 1.07921 1.08397 1.08880 1.09197 1.09908 1.10611 1.10660 1.10785 1.11504 1.11897 1.12130 1.12656 1.12890 1.13314 1.13963 1.14202 1.14509 1.15124 1.15412 1.15694 1.16150 1.16481 1.16821 1.17297 1.17679 1.17839 1.18329 1.18559 1.18918 1.19429 1.19760 1.20056 1.20438 1.20761 1.21371 1.21888 1.22255 1.22838 1.22914 1.23102 1.23658 1.24060 1.24466 1.24876 1.25352 1.25593 1.26430 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1.92915 1.93564 1.95035 1.95702 1.96489 1.97481 1.98463 1.98908 2.00168 2.00399 2.00939 2.01171 2.01695 2.02657 2.03110 2.04539 2.04945 2.05613 2.05835 2.07717 2.09049 2.09360 2.09759 2.10152 2.10529 2.11361 2.11813 2.12826 2.13116 2.13643 2.15086 2.15540 2.16136 2.16726 2.17234 2.17957 2.18009 2.18625 2.19067 2.19445 2.20118 2.20835 2.22140 2.22307 2.23310 2.24187 2.25258 2.26385 2.26790 2.27977 2.29093 2.29619 2.29954 2.30932 2.31348 2.32109 2.32319 2.33915 2.34204 2.34489 2.35492 2.37338 2.38041 2.38229 2.38827 2.39548 2.40388 2.40734 2.41692 2.42195 2.43105 2.43216 2.44390 2.44789 2.45627 2.46642 2.48123 2.49065 2.49800 2.52122 2.54363 2.55768 2.56197 2.57592 2.58913 2.59696 2.61265 2.62158 2.63128 2.64098 2.65374 2.66431 2.67018 2.67349 2.69199 2.69482 2.70829 2.71584 2.72791 2.74307 2.75186 2.76074 2.76828 2.77634 2.78406 2.79256 2.79701 2.80292 2.81527 2.82051 2.82668 2.83239 2.83807 2.83859 2.84714 2.85571 2.86010 2.86240 2.87132 2.87180 2.87553 2.88685 2.89076 2.89678 2.90002 2.90472 2.91454 2.91716 2.92447 2.92638 2.94135 2.94642 2.95275 2.96180 2.97275 2.97488 2.98102 2.98661 2.99918 3.00188 3.00255 3.01159 3.02218 3.02636 3.03783 3.04191 3.05315 3.05590 3.06237 3.06439 3.07165 3.08854 3.10633 3.11085 3.11449 3.12064 3.13011 3.13651 3.13920 3.15207 3.15707 3.16285 3.16781 3.17182 3.18823 3.19660 3.20258 3.20949 3.21635 3.22576 3.22886 3.23948 3.24864 3.25524 3.25824 3.26055 3.26806 3.27908 3.28537 3.28714 3.29317 3.29508 3.29687 3.30276 3.31028 3.31829 3.31904 3.32869 3.34233 3.34863 3.35803 3.36386 3.36951 3.37477 3.38140 3.38904 3.39898 3.40000 3.40656 3.41766 3.42543 3.42877 3.43605 3.44489 3.44902 3.45797 3.46683 3.47699 3.48565 3.49608 3.50578 3.51815 3.52892 3.53259 3.53981 3.55717 3.56729 3.57921 3.58393 3.59718 3.60253 3.60451 3.61532 3.61935 3.62675 3.64521 3.64773 3.65402 3.65840 3.66189 3.66834 3.68170 3.69004 3.70068 3.70676 3.71120 3.73725 3.74093 3.75199 3.76198 3.76667 3.77438 3.78686 3.79726 3.80643 3.81246 3.81296 3.81511 3.82637 3.83965 3.84782 3.85367 3.85879 3.87059 3.88033 3.88969 3.90609 3.92675 3.93245 3.93753 3.95328 3.96362 3.96954 3.97721 3.98441 4.01119 4.02331 4.03237 4.06060 4.07613 4.07666 4.09833 4.10637 4.12004 4.13289 4.14719 4.16697 4.17776 4.18520 4.19339 4.20279 4.21651 4.22548 4.23724 4.24042 4.25091 4.25687 4.26481 4.27431 4.27689 4.28374 4.29275 4.30537 4.31314 4.31770 4.32107 4.33060 4.33707 4.34135 4.34584 4.35261 4.35502 4.36952 4.37142 4.38152 4.38560 4.38810 4.39771 4.40466 4.41011 4.41310 4.42066 4.42901 4.43514 4.44105 4.45054 4.45157 4.46064 4.46426 4.48525 4.50371 4.51439 4.52734 4.53809 4.55417 4.56232 4.57083 4.57474 4.59152 4.60134 4.61316 4.61531 4.62817 4.64274 4.65160 4.65545 4.67205 4.67836 4.68635 4.70116 4.70720 4.71947 4.72937 4.73647 4.74382 4.75968 4.76072 4.77095 4.78111 4.79177 4.81926 4.82703 4.84223 4.84919 4.85671 4.87476 4.88757 4.89890 4.91188 4.92081 4.93189 4.94360 4.96641 4.97488 4.98912 4.99920 5.03007 5.05123 5.05385 5.06639 5.07810 5.08430 5.12046 5.12953 5.14367 5.14781 5.15678 5.17123 5.18650 5.20893 5.22389 5.23730 5.25317 5.26069 5.26361 5.28192 5.29581 5.31551 5.32028 5.33600 5.36075 5.38022 5.42368 5.42817 5.46417 5.47968 5.48846 5.50906 5.52108 5.53865 5.54888 5.57293 5.61444 5.62457 5.65037 5.67147 5.69796 5.72683 5.73248 5.74378 5.79450 5.79669 5.81881 5.82292 5.83705 5.84498 5.85406 5.85897 5.89933 5.92050 5.93255 5.95274 6.00256 6.01961 6.04042 6.07691 6.08714 6.13917 6.16747 6.22926 6.32012 6.34283 6.37272 6.41976 6.48260 6.48890 6.53468 6.56290 6.60293 6.62067 6.64022 6.64334 6.67069 6.72428 6.74050 6.75211 6.76516 6.82379 6.83604 6.89023 6.90244 6.92621 6.93276 6.95953 7.00726 7.06451 7.08457 7.09024 7.10692 7.12466 7.13320 7.16435 7.18319 7.18985 7.19691 7.21273 7.22523 7.25223 7.26837 7.27317 7.27493 7.28852 7.29586 7.30530 7.32790 7.32967 7.33823 7.35144 7.36125 7.37300 7.38556 7.39310 7.40030 7.41507 7.41966 7.42279 7.43564 7.44800 7.45228 7.46366 7.47138 7.49302 7.49919 7.51937 7.54113 7.56946 7.59404 7.59949 7.60441 7.61229 7.61864 7.62174 7.65163 7.65584 7.66466 7.68110 7.71035 7.72227 7.75232 7.76311 7.79292 7.80200 7.83629 7.84073 7.86305 7.88059 7.90540 7.92544 7.92957 7.95354 7.96622 7.98563 7.99686 8.00045 8.01449 8.04616 8.07126 8.12746 8.15201 8.16809 8.21631 8.24424 8.25196 8.25992 8.26732 8.29452 8.30148 8.36227 8.37109 8.39600 8.40577 8.42194 8.43813 8.46487 8.54672 8.57132 8.58843 8.89085 8.94181 9.34854 9.36453 10.01864 10.17483 10.19589 10.45084 10.52224 10.52770 10.60454 10.64286 10.67455 10.68836 10.71908 10.76855 10.77104 10.92562 11.00534 11.07111 11.22170 11.28572 11.39826 11.46336 11.52155 12.22751 14.40553 14.46072 14.47128 14.48645 14.67430 14.70230 14.85558 14.87543 15.09999 15.11895 19.32405 19.35082 19.38721 19.39354 19.41472 19.41697 19.47500 19.51541 19.74131 19.78069 23.96756 24.13319 24.31732 24.43415 24.54465 24.91608 24.95440 24.98261 25.01217 25.09012 25.20475 25.25600 25.34740 25.39146 25.39839 25.44129 25.77761 25.81781 26.02370 26.30304 26.92772 27.44910 28.10371 28.61697 36.10847 36.19398 36.23022 36.29139 50.47646 50.48060 67.03318 67.07536 216.02339 216.23895 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 -0.406278 -0.306491 -0.565876 -0.527799 -0.823605 -0.861210 -0.087839 -0.748636 -0.340517 -0.671659 -0.272002 0.377692 1.308907 -0.383627 -0.344893 1.407960 0.352437 0.089202 0.563035 -0.492088 -0.367084 -0.321258 0.213301 0.481179 0.412118 -0.439641 -0.647846 0.909364 0.142640 0.196933 0.159482 0.167224 0.165616 0.192154 0.153458 0.188764 0.239765 0.187603 0.178057 0.172994 0.174372 0.174092 -0.00000 2.6482 1.5951 -0.3138 3.1073 -157.3084 -181.5060 -174.5146 14.9974 5.8377 4.7806 13.8012 -10.3963 -3.4049 14.9974 5.8377 4.7806 119.5879 17.5728 -16.3215 -63.1491 -4.3707 29.0868 47.5302 22.8135 2.9967 0.4838 -11729.8219 -3428.2220 -1192.2694 144.9741 158.4989 158.8945 55.1683 -46.6991 -18.1481 -2474.0705 -2181.6784 -675.6104 -39.1348 -33.2258 -29.4291 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS23 APULGAR 2022-11-15T00:00:00.000 0 Single Point ipfencarbazone CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2184.4496553 RMSD=4.142e-09 Dipole=1.0079472,0.668211,-0.1790915 Quadrupole=9.8140693,-6.8639929,-2.9500764,11.9936202,3.5362858,3.0159596 PG=C01 [X(C18H14Cl2F2N4O2)] 0 -1.5648547219 1.6001112861 -0.0286953246 0 -6.6295700474 0.0077784087 1.0315169554 0 2.7519681031 0.1175275805 -2.1452568802 0 1.0577185726 4.2833580517 -0.7739335832 0 3.0302194216 -2.9476997144 -0.1770093432 0 0.1023769302 -0.872317072 1.5940347713 0 3.0853701258 -0.7405132355 0.4588850343 0 1.1097046646 -1.7092139636 -0.376393708 0 -1.0239569296 -1.3538432274 -0.405185734 0 -0.6997843321 -1.8989255459 -1.6424383471 0 4.5360564409 -0.8385729272 0.8437141552 0 2.5342787416 0.5516756608 0.1697782776 0 2.4981534082 -1.8594574848 -0.0209455656 0 4.8713950986 0.0670528889 2.0232052966 0 5.4205222835 -0.5603571686 -0.3710088611 0 0.0620615677 -1.2432652633 0.4295042016 0 2.3993888949 0.9717763621 -1.154635196 0 2.144795786 1.4330838085 1.1780902348 0 0.5743743986 -2.1066540642 -1.5825393391 0 -2.3600660123 -1.0214386021 -0.0669181903 0 1.9020298724 2.2136260013 -1.5037882525 0 1.655566263 2.6987881452 0.8713036455 0 1.5473753061 3.0551633944 -0.4623841934 0 -2.7348350852 0.3092273771 0.1499462842 0 -3.3163025979 -2.0287972686 0.0450712917 0 -4.0422623294 0.6325516553 0.496626146 0 -4.6319514771 -1.7252311504 0.3726658889 0 -4.9721993481 -0.3955926757 0.6008553347 0 4.6653479861 -1.8739852178 1.1553837166 0 4.8116789946 1.1241262553 1.755159828 0 4.2127588616 -0.1206257431 2.8736779365 0 5.8981427266 -0.1427447926 2.3320741908 0 6.4686443576 -0.701510712 -0.0963129753 0 5.2948242806 0.4703007555 -0.7145293148 0 5.1837747293 -1.2380023287 -1.1937716467 0 2.2178038183 1.1179888058 2.2089461877 0 1.1702316427 -2.5210619604 -2.3795709791 0 1.7993919723 2.5073083313 -2.5397417243 0 1.34674809 3.3879377642 1.6459532472 0 -3.0188713617 -3.0563617823 -0.1224312775 0 -4.3260892133 1.6616931697 0.6676621845 0 -5.3719155158 -2.5095958478 0.4593493093