Gaussian 16 GINC-GANDULLAS MLEIFERM Optimization CONF2 gas EM64L-G16RevC.01 6-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 100 100 682 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C19H11F5N2O2)] C1[X(C19H11F5N2O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 383.2075159999998 0 1 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;17;18;20;22;25;29;30;32;34;35;37;11;12;13;28;36;19;27;10;26;1;8;14;15;21;23;24;31;33;38;39/rA:39nH0C0C0C0C0C0C0H0C0O0F0F0F0H0H0C0C0C0N0C0H0C0H0H0C0O0N0F0C0C0H0C0H0C0C0F0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8445,.5406,.887;-2.7111,-.3259,.2566;-3.7174,-1.2719,.129;-4.9835,-1.1069,.916;-3.5413,-2.3927,-.672;-2.3489,-2.5615,-1.3533;-1.3401,-1.6178,-1.2486;-.4061,-1.7458,-1.7795;-1.5308,-.5076,-.445;-.4561,.3387,-.3114;-5.2981,.1792,1.0938;-4.8728,-1.6541,2.1321;-6.0217,-1.695,.3149;-2.2034,-3.4325,-1.977;1.3001,4.4493,-.0583;.4481,3.8188,-.2717;.599,2.4423,-.1597;-.5517,1.6835,-.4317;-1.7,2.1914,-.7956;-1.8109,3.5072,-.9092;-2.7808,3.8775,-1.2194;-.7641,4.3704,-.6505;-.8897,5.4392,-.7445;-4.3243,-3.1312,-.7702;1.9678,1.9542,.2251;2.7935,2.7445,.6307;2.2134,.6314,.0461;6.8711,-2.2785,.5122;5.7537,-1.5522,.4235;5.71,-.2882,.9715;6.575,.1147,1.4797;4.5508,.4669,.8675;4.5251,1.4547,1.2952;3.4274,-.0347,.2121;3.5266,-1.3204,-.3186;2.4567,-1.8264,-.9561;4.6606,-2.0932,-.2257;4.6899,-3.0848,-.6558;1.4449,.068,-.2807; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/mleiferm/opt-b3lyp-pople.com-4732524/Gau-24613.inp" -scrdir="/temporal/mleiferm/opt-b3lyp-pople.com-4732524/" chk=/home/mleiferm/archivo/herbicides/group12/diflufenican/gaussian/gas/CONF2/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization CONF2 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1 12 12 12 12 12 12 1 12 16 19 19 19 1 1 12 12 12 14 12 1 12 1 1 12 16 14 19 12 12 1 12 1 12 12 19 12 1 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 15.9949146 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 14.0030740 18.9984033 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 18.9984033 12.0000000 1.0078250 1.0078250 1 0 0 0 0 0 0 1 0 0 1 1 1 1 1 0 0 0 2 0 1 0 1 1 0 0 2 1 0 0 1 0 1 0 0 1 0 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 (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 1 2 2 3 3 4 4 4 5 5 6 6 7 7 9 10 15 16 16 17 17 18 19 20 20 22 25 25 27 27 28 29 29 30 30 32 32 34 35 35 37 2 3 9 4 5 11 12 13 6 24 7 14 8 9 10 18 16 17 22 18 25 19 20 21 22 23 26 27 34 39 29 30 37 31 32 33 34 35 36 37 38 1.0798 1.387 1.3851 1.4998 1.3889 1.3359 1.3382 1.3361 1.3837 1.0808 1.3853 1.0811 1.082 1.3837 1.3743 1.3536 1.0812 1.3893 1.3847 1.4049 1.5032 1.3073 1.3253 1.0835 1.3812 1.0802 1.2128 1.3573 1.3947 1.0074 1.3356 1.3784 1.3817 1.0811 1.3874 1.0768 1.394 1.3944 1.3443 1.3754 1.0813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 3 2 2 4 3 3 3 11 11 12 3 3 6 5 5 7 6 6 8 2 2 7 9 15 15 17 16 16 18 10 10 17 18 19 19 21 16 16 20 17 17 26 25 25 34 28 28 30 29 29 31 30 30 33 27 27 32 34 34 36 29 29 35 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 16 16 16 17 17 17 18 18 18 19 20 20 20 22 22 22 25 25 25 27 27 27 29 29 29 30 30 30 32 32 32 34 34 34 35 35 35 37 37 37 3 9 9 4 5 5 11 12 13 12 13 13 6 24 24 7 14 14 8 9 9 7 10 10 18 17 22 22 18 25 25 17 19 19 20 21 22 22 20 23 23 26 27 27 34 39 39 30 37 37 31 32 32 33 34 34 32 35 35 36 37 37 35 38 38 120.7585 120.4128 118.8279 119.2852 120.7646 119.8934 111.9951 111.2248 111.8103 106.9909 107.4945 107.0453 119.4523 120.7978 119.7497 120.4775 119.8885 119.6331 120.726 119.3492 119.9223 121.1205 122.4315 116.2816 123.2257 118.4449 120.7648 120.7902 115.5011 116.1808 128.3163 117.4868 118.2124 124.3005 118.8842 116.0182 122.7533 121.2285 117.7559 121.3193 120.9245 119.6038 116.5812 123.7745 127.3978 116.7264 115.8227 119.9193 118.6983 121.3822 120.2166 119.721 120.0623 119.3065 120.849 119.8436 125.8446 117.1939 116.9607 118.094 123.4353 118.4706 117.6488 121.6338 120.7153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 9 9 1 1 3 3 2 2 2 5 5 5 2 2 4 4 3 3 24 24 5 5 14 14 6 6 8 8 2 7 9 9 15 15 22 22 15 15 17 17 16 16 25 25 16 16 18 18 10 17 18 18 19 19 21 21 17 17 26 26 25 25 39 39 28 28 37 37 28 28 30 30 29 29 31 31 30 30 33 33 27 27 32 32 34 34 36 36 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 9 9 10 10 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 19 19 20 20 20 20 25 25 25 25 27 27 27 27 29 29 29 29 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 35 35 35 35 3 3 3 3 9 9 9 9 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 18 18 17 17 17 17 22 22 22 22 18 18 18 18 25 25 25 25 19 19 20 20 22 22 22 22 27 27 27 27 34 34 34 34 30 30 30 30 37 37 37 37 32 32 32 32 34 34 34 34 35 35 35 35 37 37 37 37 4 5 4 5 7 10 7 10 11 12 13 11 12 13 6 24 6 24 7 14 7 14 8 9 8 9 2 10 2 10 18 18 17 19 18 25 18 25 20 23 20 23 10 19 10 19 26 27 26 27 20 20 21 22 16 23 16 23 34 39 34 39 32 35 32 35 31 32 31 32 35 38 35 38 33 34 33 34 27 35 27 35 36 37 36 37 29 38 29 38 -2.1419 -179.3975 178.1711 0.9155 179.4765 4.3396 -0.8354 -175.9723 32.6133 -87.0542 153.3339 -150.1068 90.2256 -29.3862 -0.2634 179.8736 -177.5023 2.6347 -0.4899 179.8594 179.3745 -0.2761 179.9954 0.5709 -0.353 -179.7776 0.1008 175.5237 -179.3284 -3.9056 -51.5268 133.1158 174.6875 -5.5246 179.0954 -1.3476 -1.0334 178.5236 179.9501 0.1433 0.0818 -179.7249 -178.8509 1.3753 1.6558 -178.118 12.1987 -165.5739 -168.3109 13.9165 179.5682 -0.6595 179.6307 -0.4415 0.7162 -179.4762 -179.3596 0.448 173.8363 -3.3866 -3.8338 178.9433 14.84 -165.4938 -167.9155 11.7506 -0.4662 179.4757 179.6947 -0.3634 -179.23 0.2496 0.611 -179.9094 -179.8004 -0.1502 0.1416 179.7918 -179.9551 0.3781 -0.3068 -179.9736 0.3355 -179.8112 -179.9681 -0.1149 -0.3707 -179.8553 179.4821 -0.0025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 710 A 682 A 1096 710 2519.3055012348 39 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= 682 RedAO= T EigKep= 1.29D-06 NBF= 682 NBsUse= 678 1.00D-06 EigRej= 9.87D-07 NBFU= 678 Berny optimization. local minimum Step number 25 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00136 0.00309 0.00353 0.00749 0.01411 0.01672 0.01690 0.02056 0.02095 0.02184 0.02195 0.02210 0.02260 0.02266 0.02275 0.02282 0.02287 0.02292 0.02294 0.02297 0.02303 0.02309 0.02315 0.02330 0.02353 0.02358 0.02361 0.02379 0.02394 0.02599 0.02720 0.03837 0.05193 0.10662 0.10781 0.15523 0.15992 0.15997 0.15999 0.16000 0.16003 0.16008 0.16013 0.16031 0.16127 0.16312 0.20718 0.22044 0.22184 0.22411 0.23299 0.23385 0.23469 0.23760 0.24085 0.24132 0.24717 0.24873 0.24942 0.24996 0.25001 0.25003 0.25105 0.25550 0.26235 0.27725 0.32247 0.33179 0.34691 0.35626 0.35750 0.35820 0.35840 0.35867 0.35897 0.35930 0.36000 0.36132 0.36303 0.40267 0.40837 0.42489 0.43571 0.43659 0.44133 0.45384 0.45900 0.46328 0.47076 0.47299 0.47925 0.48091 0.48228 0.48333 0.48701 0.49390 0.49564 0.50595 0.51409 0.53982 0.56658 0.57248 0.57639 0.57840 0.58417 0.59427 0.63574 0.68425 0.74295 0.98790 -3.47379696e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 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 2.04260 2.62862 2.62430 2.84421 2.63877 2.55389 2.56612 2.55620 2.62802 2.04546 2.63494 2.04693 2.04608 2.62057 2.63570 2.59777 2.04636 2.63859 2.62831 2.66937 2.85705 2.48923 2.52805 2.05110 2.62434 2.04540 2.31169 2.58769 2.65068 1.91430 2.55805 2.61499 2.62204 2.04495 2.63412 2.03747 2.64900 2.64813 2.57137 2.60802 2.04327 2.11434 2.10076 2.06794 2.08682 2.11077 2.08468 1.96148 1.94741 1.95497 1.86182 1.87279 1.85927 2.08473 2.09299 2.10545 2.09978 2.09382 2.08957 2.12185 2.07928 2.08206 2.12380 2.10581 2.05096 2.11273 2.05324 2.12308 2.10687 2.01538 2.02947 2.23833 2.05389 2.05295 2.17626 2.06496 2.02216 2.14370 2.11732 2.05920 2.11683 2.10716 2.09320 2.03421 2.15577 2.22830 2.03244 2.02245 2.08611 2.06742 2.12966 2.08852 2.08594 2.10873 2.10350 2.10445 2.07523 2.19778 2.04027 2.04514 2.05596 2.15674 2.07049 2.04445 2.12717 2.11157 -0.05426 3.13365 3.10543 0.01016 -3.13498 0.08615 -0.01135 -3.07340 0.44282 -1.64763 2.55282 -2.74439 1.44834 -0.63440 -0.00227 -3.13758 -3.09760 0.05027 -0.00478 3.14154 3.13049 -0.00638 -3.13889 0.00370 -0.00202 3.14057 0.00451 3.06896 -3.13610 -0.07166 -1.11847 2.09943 3.00698 -0.14837 3.14011 -0.00124 0.00077 -3.14057 -3.14024 0.00085 -0.00100 3.14009 3.12761 0.00085 -0.01426 -3.14103 0.02507 -3.11271 -3.11624 0.02917 -3.12893 -0.00216 -3.14143 0.00189 -0.00035 -3.14145 -3.14013 0.00196 3.13500 -0.00626 -0.00263 3.13930 0.02531 -3.11750 -3.11661 0.02376 -0.00034 -3.14134 3.14155 0.00055 -3.14120 0.00069 0.00009 -3.14119 -3.14097 -0.00066 0.00122 3.14153 3.14050 0.00013 -0.00236 3.14046 0.00246 -3.13993 -3.14025 0.00054 -0.00066 3.14063 3.14013 -0.00177 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 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 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 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0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00004 -0.00004 0.00007 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00000 -0.00002 0.00001 0.00000 0.00002 0.00001 -0.00000 0.00002 -0.00001 0.00001 -0.00011 -0.00012 -0.00012 -0.00011 -0.00012 -0.00011 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00036 0.00039 0.00005 0.00007 -0.00000 -0.00000 -0.00002 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00003 0.00001 0.00003 0.00001 0.00006 0.00008 0.00006 0.00008 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00004 -0.00005 -0.00002 -0.00003 -0.00029 -0.00025 -0.00028 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 -0.00003 0.00001 0.00004 -0.00001 0.00007 0.00002 -0.00001 -0.00004 0.00003 0.00000 0.00001 0.00001 -0.00003 -0.00003 2.04259 2.62860 2.62431 2.84421 2.63877 2.55389 2.56612 2.55621 2.62801 2.04546 2.63494 2.04692 2.04608 2.62057 2.63566 2.59775 2.04636 2.63858 2.62832 2.66937 2.85705 2.48923 2.52805 2.05109 2.62434 2.04540 2.31169 2.58771 2.65069 1.91430 2.55802 2.61499 2.62204 2.04495 2.63412 2.03747 2.64898 2.64813 2.57135 2.60801 2.04328 2.11435 2.10076 2.06794 2.08682 2.11079 2.08466 1.96149 1.94742 1.95497 1.86181 1.87278 1.85926 2.08472 2.09299 2.10546 2.09978 2.09383 2.08956 2.12184 2.07929 2.08206 2.12379 2.10586 2.05092 2.11280 2.05323 2.12308 2.10687 2.01539 2.02946 2.23833 2.05389 2.05295 2.17625 2.06495 2.02215 2.14371 2.11732 2.05919 2.11683 2.10716 2.09320 2.03421 2.15577 2.22829 2.03243 2.02246 2.08612 2.06742 2.12964 2.08852 2.08594 2.10872 2.10351 2.10445 2.07523 2.19778 2.04026 2.04515 2.05596 2.15672 2.07050 2.04447 2.12717 2.11155 -0.05425 3.13365 3.10545 0.01017 -3.13499 0.08617 -0.01136 -3.07338 0.44271 -1.64776 2.55270 -2.74450 1.44822 -0.63451 -0.00227 -3.13758 -3.09760 0.05027 -0.00479 3.14154 3.13048 -0.00638 -3.13890 0.00370 -0.00202 3.14058 0.00452 3.06894 -3.13609 -0.07166 -1.11810 2.09982 3.00704 -0.14830 3.14011 -0.00124 0.00076 -3.14059 -3.14025 0.00084 -0.00099 3.14010 3.12764 0.00086 -0.01423 -3.14102 0.02513 -3.11263 -3.11618 0.02924 -3.12895 -0.00216 -3.14144 0.00188 -0.00035 -3.14144 -3.14013 0.00196 3.13496 -0.00631 -0.00265 3.13927 0.02502 -3.11775 -3.11689 0.02352 -0.00034 -3.14134 3.14155 0.00055 -3.14121 0.00069 0.00009 -3.14120 -3.14100 -0.00065 0.00120 3.14154 3.14054 0.00013 -0.00229 3.14049 0.00245 -3.13997 -3.14021 0.00055 -0.00065 3.14064 3.14010 -0.00179 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001507 0.000440 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.555254e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 3 4 4 4 5 5 6 6 7 7 9 10 15 16 16 17 17 18 19 20 20 22 25 25 27 27 28 29 29 30 30 32 32 34 35 35 37 2 3 9 4 5 11 12 13 6 24 7 14 8 9 10 18 16 17 22 18 25 19 20 21 22 23 26 27 34 39 29 30 37 31 32 33 34 35 36 37 38 1.0809 1.391 1.3887 1.5051 1.3964 1.3515 1.3579 1.3527 1.3907 1.0824 1.3944 1.0832 1.0827 1.3867 1.3948 1.3747 1.0829 1.3963 1.3908 1.4126 1.5119 1.3172 1.3378 1.0854 1.3887 1.0824 1.2233 1.3693 1.4027 1.013 1.3537 1.3838 1.3875 1.0821 1.3939 1.0782 1.4018 1.4013 1.3607 1.3801 1.0813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 4 3 3 3 11 11 12 3 3 6 5 5 7 6 6 8 2 2 7 9 15 15 17 16 16 18 10 10 17 18 19 19 21 16 16 20 17 17 26 25 25 34 28 28 30 29 29 31 30 30 33 27 27 32 34 34 36 29 29 35 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 16 16 16 17 17 17 18 18 18 19 20 20 20 22 22 22 25 25 25 27 27 27 29 29 29 30 30 30 32 32 32 34 34 34 35 35 35 37 37 37 3 9 9 4 5 5 11 12 13 12 13 13 6 24 24 7 14 14 8 9 9 7 10 10 18 17 22 22 18 25 25 17 19 19 20 21 22 22 20 23 23 26 27 27 34 39 39 30 37 37 31 32 32 33 34 34 32 35 35 36 37 37 35 38 38 121.1429 120.3644 118.4845 119.5658 120.9385 119.4431 112.3844 111.5782 112.0116 106.6745 107.303 106.5286 119.4464 119.9194 120.6332 120.3086 119.9672 119.7236 121.573 119.1338 119.2931 121.6849 120.6542 117.5113 121.0507 117.6419 121.6434 120.7146 115.473 116.2801 128.2468 117.6793 117.6251 124.6904 118.3135 115.8613 122.8252 121.3135 117.9832 121.2854 120.7313 119.9316 116.5514 123.5166 127.672 116.4501 115.878 119.5254 118.4542 122.0204 119.6631 119.5155 120.8213 120.5218 120.5764 118.9018 125.9235 116.8988 117.1776 117.7976 123.5719 118.6305 117.1382 121.878 120.9838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 9 9 1 1 3 3 2 2 2 5 5 5 2 2 4 4 3 3 24 24 5 5 14 14 6 6 8 8 2 7 9 9 15 15 22 22 15 15 17 17 16 16 25 25 16 16 18 18 10 17 18 18 19 19 21 21 17 17 26 26 25 25 39 39 28 28 37 37 28 28 30 30 29 29 31 31 30 30 33 33 27 27 32 32 34 34 36 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 9 9 10 10 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 19 19 20 20 20 20 25 25 25 25 27 27 27 27 29 29 29 29 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 35 35 35 3 3 3 3 9 9 9 9 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 18 18 17 17 17 17 22 22 22 22 18 18 18 18 25 25 25 25 19 19 20 20 22 22 22 22 27 27 27 27 34 34 34 34 30 30 30 30 37 37 37 37 32 32 32 32 34 34 34 34 35 35 35 35 37 37 37 4 5 4 5 7 10 7 10 11 12 13 11 12 13 6 24 6 24 7 14 7 14 8 9 8 9 2 10 2 10 18 18 17 19 18 25 18 25 20 23 20 23 10 19 10 19 26 27 26 27 20 20 21 22 16 23 16 23 34 39 34 39 32 35 32 35 31 32 31 32 35 38 35 38 33 34 33 34 27 35 27 35 36 37 36 37 29 38 29 -3.1089 179.545 177.9282 0.5821 -179.6214 4.936 -0.6501 -176.0927 25.3718 -94.4025 146.2655 -157.2421 82.9836 -36.3484 -0.13 -179.7702 -177.4793 2.8805 -0.274 179.9971 179.3637 -0.3653 -179.8451 0.212 -0.1155 179.9417 0.2586 175.8384 -179.6856 -4.1057 -64.0835 120.2887 172.2875 -8.5009 179.9151 -0.0709 0.0443 -179.9416 -179.9228 0.0486 -0.0573 179.9141 179.199 0.0486 -0.8171 -179.9675 1.4366 -178.3451 -178.5472 1.671 -179.2747 -0.1238 -179.9907 0.1081 -0.0201 -179.9917 -179.9161 0.1124 179.6224 -0.3585 -0.1507 179.8684 1.4504 -178.6198 -178.5686 1.3612 -0.0197 -179.9857 179.9974 0.0314 -179.9776 0.0398 0.0054 -179.9772 -179.9642 -0.0378 0.0702 179.9966 179.9373 0.0077 -0.1351 179.9353 0.141 -179.9049 -179.9229 0.0312 -0.0377 179.9451 179.9161 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0387403128 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 383.2075159999998 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3.361862 3.743202 2.057675 2.501902 2.228140 3.881796 4.543986 0.000000 C19H11F5N2O2 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 0 383.2075159999998 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0.2426072 0.0918818 0.0732197 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= 681 681 681 681 681 MxSgAt= 39 MxSgA2= 39. 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= 682 RedAO= T EigKep= 1.16D-06 NBF= 682 NBsUse= 678 1.00D-06 EigRej= 9.68D-07 NBFU= 678 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= 682 682 682 682 682 MxSgAt= 39 MxSgA2= 39. 1 -6.70344717e-02 1.92616199e-01 -7.90516440e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1 6 6 6 6 6 6 1 6 8 9 9 9 1 1 6 6 6 7 6 1 6 1 1 6 8 7 9 6 6 1 6 1 6 6 9 6 1 1 -0.000368510 0.000136788 -0.000392869 -0.000718144 0.003959210 0.004815177 0.001003698 0.000164188 -0.001115512 0.010149624 -0.000633160 -0.008393768 -0.004037124 -0.004801078 -0.000890464 0.000868269 -0.004058496 -0.003341431 0.004514294 -0.001708792 -0.003025673 0.001306800 0.001191786 0.000115755 -0.005026036 -0.004593645 -0.001162963 0.011227394 -0.007158234 0.002323505 -0.003960358 0.014560101 0.002547345 0.000574867 -0.006779875 0.015812527 -0.012110799 -0.006435179 -0.006061161 0.000228839 -0.001254023 -0.000953927 0.001729280 -0.000595468 0.000517141 0.003105603 0.005162656 0.000617916 0.001639892 0.000300540 0.000503461 0.003327086 0.005649863 0.000991335 -0.009719917 -0.005916916 -0.002740302 -0.005773648 0.007105835 -0.002266210 -0.001506236 0.000653005 -0.000516920 0.000157127 0.004905545 -0.000131617 -0.000236060 0.001501208 -0.000138980 -0.001887769 0.000327503 0.000823249 -0.009277115 0.000913716 -0.002464027 0.012608266 0.009788747 0.005847040 -0.001210077 -0.006417846 -0.001244261 0.011247062 -0.007347277 0.001324632 -0.006542939 0.004368399 -0.000510182 0.004123550 0.002960583 0.002639249 0.001344428 -0.000669433 0.000164616 0.001770433 0.004859651 0.003176801 -0.001746304 0.001266335 -0.000444096 0.001236304 -0.000159317 0.000507316 0.006164078 0.001191505 0.003155644 -0.011343577 -0.004770295 -0.005949552 0.000180975 -0.005830556 -0.002827942 -0.000019419 -0.000184201 -0.000146169 -0.003023838 -0.001653375 -0.001164682 0.015812527 0.004800114 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1490.28778703516 -1490.28779668428 -0.000009649120 -1490.28779625803 0.000000426248 -1490.28779692483 -0.000000666799 -1490.28779693623 -0.000000011408 -1490.28779693783 -0.000000001600 -1490.28779693817 -0.000000000332 -1490.28779693818 -0.000000000018 -1490.28779693808 0.000000000107 -1490.28779694 9 1.484971441254e+03 -8.521946810068e+03 3.034716754368e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323599494 LenY= 11323094684 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) PT89632.500S Mon Feb 6 19:42:37 2023 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 H C C C C C C H C O F F F H H C C C N C H C H H C O N F C C H C H C C F C H H 0.153386 0.052375 -0.250476 0.741196 -0.062274 -0.371780 0.471836 0.148459 -0.701087 -0.002247 -0.104472 -0.059401 -0.113686 0.136862 0.164668 0.121003 0.507018 -0.673209 0.040515 -0.169401 0.140187 -0.256559 0.135842 0.145169 -0.118547 -0.318120 -0.178459 -0.183672 -0.263385 -0.141172 0.139027 0.155733 0.178270 1.014888 -0.857999 -0.175136 0.070211 0.144714 0.339722 -0.00000 -24.72321 -24.72196 -24.71769 -24.71573 -24.70070 -19.20530 -19.11119 -14.37161 -14.34032 -10.44073 -10.30731 -10.30510 -10.28467 -10.27695 -10.27035 -10.24741 -10.24046 -10.22533 -10.22256 -10.21686 -10.21312 -10.20961 -10.20916 -10.20871 -10.20470 -10.20370 -10.19893 -10.19654 -1.32710 -1.25340 -1.24133 -1.23969 -1.23592 -1.12954 -1.06704 -0.97940 -0.96658 -0.90127 -0.88559 -0.84296 -0.82053 -0.80265 -0.78298 -0.77946 -0.77057 -0.72538 -0.69372 -0.68861 -0.66852 -0.65622 -0.64895 -0.63455 -0.61081 -0.60540 -0.60500 -0.59978 -0.59011 -0.57158 -0.56370 -0.54850 -0.53175 -0.53042 -0.51563 -0.51361 -0.50849 -0.50045 -0.49728 -0.48416 -0.48297 -0.47954 -0.47519 -0.46806 -0.46571 -0.46254 -0.45859 -0.44838 -0.44661 -0.44371 -0.43861 -0.43042 -0.42779 -0.42481 -0.42358 -0.41127 -0.40382 -0.40115 -0.39996 -0.38675 -0.38449 -0.38410 -0.37294 -0.33122 -0.31492 -0.31167 -0.29325 -0.28928 -0.28197 -0.27931 -0.26836 -0.24120 -0.08111 -0.05543 -0.05033 -0.03633 -0.03570 -0.01945 -0.00968 0.00101 0.00581 0.01603 0.01668 0.02069 0.02444 0.02956 0.03183 0.03360 0.03518 0.04008 0.04492 0.04553 0.05457 0.05586 0.06019 0.06447 0.06901 0.07182 0.07318 0.07862 0.08017 0.08444 0.08846 0.09215 0.09667 0.10002 0.10241 0.10592 0.10827 0.11183 0.11504 0.11642 0.12149 0.12492 0.12629 0.12965 0.13096 0.13392 0.13558 0.14030 0.14246 0.14418 0.14511 0.14926 0.15494 0.15616 0.15846 0.15924 0.16503 0.16649 0.16924 0.17175 0.17537 0.17591 0.18137 0.18348 0.18598 0.18796 0.18971 0.19082 0.19741 0.19778 0.19937 0.20221 0.20322 0.20729 0.21051 0.21147 0.21475 0.21520 0.21646 0.21817 0.22332 0.22701 0.22756 0.22969 0.23089 0.23607 0.23723 0.23773 0.24434 0.24632 0.24829 0.25034 0.25336 0.25930 0.26161 0.26540 0.26861 0.27230 0.27779 0.27851 0.27970 0.28166 0.28536 0.28945 0.29053 0.29787 0.29946 0.30149 0.30562 0.30757 0.31039 0.31455 0.31633 0.32438 0.32901 0.33449 0.33909 0.34224 0.34570 0.35187 0.35388 0.35506 0.35981 0.36186 0.36850 0.36909 0.37361 0.37960 0.38005 0.38152 0.38752 0.39317 0.39816 0.39997 0.40372 0.40523 0.41006 0.41222 0.42272 0.43047 0.43620 0.44216 0.45002 0.45342 0.46325 0.46541 0.47436 0.47620 0.48063 0.48475 0.48843 0.49544 0.50681 0.51082 0.51695 0.52061 0.52251 0.52804 0.53484 0.53777 0.53917 0.55027 0.55359 0.56061 0.56130 0.56441 0.57023 0.58230 0.58632 0.59023 0.59482 0.59696 0.60625 0.60836 0.61312 0.61585 0.62041 0.62424 0.63235 0.63628 0.64034 0.64679 0.64967 0.65586 0.66037 0.67138 0.68012 0.68126 0.68768 0.69021 0.69535 0.70329 0.70482 0.70769 0.70848 0.71228 0.71743 0.72134 0.72764 0.73401 0.74416 0.74498 0.74879 0.76487 0.76710 0.78120 0.78597 0.79178 0.79946 0.80276 0.81156 0.82161 0.83174 0.83648 0.84089 0.84918 0.85189 0.85399 0.87595 0.88047 0.88585 0.89301 0.89918 0.90078 0.90637 0.91316 0.91918 0.93034 0.93887 0.94106 0.94770 0.95445 0.96212 0.97044 0.97775 0.98514 0.99062 0.99615 0.99923 1.00561 1.01768 1.02359 1.02799 1.04270 1.05466 1.05613 1.06015 1.06298 1.06503 1.07263 1.07873 1.09005 1.10328 1.11032 1.11434 1.12009 1.12989 1.14086 1.14595 1.15295 1.16192 1.16450 1.19062 1.19262 1.19703 1.22161 1.23995 1.24716 1.25382 1.27119 1.29327 1.30438 1.30745 1.32370 1.34893 1.35606 1.36085 1.37381 1.38905 1.40297 1.40405 1.41210 1.41736 1.42704 1.42905 1.43745 1.44547 1.44637 1.46068 1.46937 1.47925 1.48497 1.48608 1.49110 1.50017 1.50468 1.50919 1.51296 1.51594 1.52040 1.52551 1.52966 1.53169 1.54186 1.54308 1.54948 1.55492 1.56096 1.56770 1.56933 1.57386 1.58330 1.58546 1.58818 1.59361 1.60906 1.62214 1.62975 1.65693 1.66112 1.66762 1.67104 1.68864 1.69543 1.70018 1.70855 1.72015 1.72566 1.73440 1.73993 1.74705 1.75112 1.77993 1.79155 1.79454 1.81014 1.81077 1.83422 1.83981 1.85910 1.86050 1.86762 1.88557 1.89511 1.90052 1.90341 1.91239 1.91543 1.91972 1.93231 1.94018 1.94488 1.95084 1.95687 1.96856 1.97554 1.98465 1.98901 2.00277 2.00354 2.00680 2.01466 2.01721 2.03219 2.03638 2.05167 2.05462 2.06128 2.07065 2.08076 2.09336 2.10606 2.12652 2.13227 2.14383 2.15549 2.16811 2.17804 2.19151 2.21918 2.23407 2.25747 2.26090 2.26562 2.27628 2.30766 2.32952 2.34970 2.35113 2.38674 2.39639 2.41045 2.41275 2.42640 2.43671 2.45623 2.46243 2.47745 2.51206 2.54561 2.56155 2.57699 2.60027 2.62297 2.62640 2.63327 2.67479 2.68066 2.68320 2.69511 2.70305 2.70384 2.70992 2.71575 2.72272 2.73152 2.73213 2.74064 2.74837 2.75267 2.75364 2.75606 2.77120 2.77495 2.77967 2.78713 2.79165 2.81183 2.82577 2.83144 2.83911 2.84664 2.85672 2.86018 2.86458 2.87107 2.87647 2.91537 2.92389 2.92580 2.93249 2.94308 2.96957 2.97531 2.99243 3.01770 3.02601 3.02988 3.05691 3.07189 3.08281 3.09416 3.10257 3.11480 3.16380 3.17127 3.18194 3.21022 3.25274 3.25817 3.28574 3.33341 3.34092 3.35087 3.35165 3.36162 3.38830 3.41663 3.44036 3.48301 3.48969 3.49244 3.50871 3.54007 3.57047 3.60967 3.62026 3.63849 3.67216 3.68012 3.71114 3.71661 3.74397 3.74710 3.75130 3.76302 3.76373 3.76929 3.77490 3.77874 3.78311 3.84317 3.86037 3.88946 3.91382 3.91633 3.92179 3.93900 3.94629 3.95551 3.95679 3.97046 3.97538 3.99872 4.01431 4.08477 4.09599 4.10009 4.11321 4.12027 4.14261 4.14833 4.16764 4.18324 4.19654 4.21356 4.30759 4.44156 4.51145 4.69173 4.81869 4.82478 4.83322 4.86687 4.90704 4.93320 4.94031 5.06074 5.13218 5.13771 5.19448 5.31201 5.51244 5.80903 5.89618 6.31193 6.31386 6.32688 6.35153 6.36295 6.38190 6.39254 6.40892 6.43550 6.46280 6.46872 6.71510 6.72678 6.74390 6.78818 23.49668 23.54164 23.62583 23.67426 23.85536 23.87681 23.89775 23.92225 23.93370 23.94603 23.96282 24.01944 24.03635 24.05509 24.07153 24.08471 24.12202 24.16637 24.16844 35.65712 35.68926 49.94997 50.05334 66.75000 66.76273 66.78519 66.79524 66.81198 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 H C C C C C C H C O F F F H H C C C N C H C H H C O N F C C H C H C C F C H H 0.150640 0.347907 -0.458402 0.768162 0.127066 -0.262362 0.685851 0.139010 -1.466499 0.041527 -0.118775 -0.066035 -0.106765 0.140701 0.168970 -0.348228 1.081145 -0.984100 0.114022 -0.127949 0.141932 -0.173275 0.137504 0.148975 -0.083758 -0.322069 -0.203912 -0.188813 -0.293583 -0.214250 0.140976 0.251525 0.186838 1.055520 -0.902927 -0.172212 0.126487 0.147964 0.391190 -0.00000 -3.41563922e-01 5.69935233e-01 -9.64798447e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8682 1.4486 -2.4523 2.9776 -179.4060 -148.1117 -155.7858 -2.9312 7.3065 6.5955 -18.3048 12.9895 5.3154 -2.9312 7.3065 6.5955 -26.7191 26.7787 5.0352 -65.6875 25.2463 -25.7817 -17.7522 -30.5229 -9.1580 -19.5914 -12441.8607 -3922.6292 -902.8600 306.0440 99.8546 -125.0512 22.6870 -86.1924 11.9334 -2829.7660 -2120.6440 -909.1533 111.7507 -12.8622 34.9363 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1490.2877969 7.186E-9 5.397E-6 -13.5968999,10.8771469,2.719753,-2.5254969,5.2717792,3.9858831 C01 [X(C19H11F5N2O2)] -0.3445269 0.3916947 -1.0489064 0.000000620 -0.000000224 -0.000001816 -0.000009076 -0.000002983 0.000008134 0.000005045 0.000005027 -0.000001945 0.000026171 -0.000006398 -0.000011900 -0.000001789 -0.000004971 -0.000002760 -0.000000917 0.000002125 0.000004227 0.000000995 0.000001164 0.000001410 0.000000219 -0.000000337 0.000001035 0.000003923 0.000000980 -0.000003918 -0.000008133 0.000002100 -0.000000788 -0.000003045 0.000008579 0.000007017 -0.000003057 -0.000000511 0.000003052 -0.000014039 -0.000003579 -0.000003766 0.000001188 0.000000244 0.000000162 0.000001056 -0.000001661 0.000000246 -0.000003795 -0.000000473 0.000000390 -0.000002826 -0.000001145 -0.000003176 0.000018109 -0.000003794 0.000001021 -0.000013914 -0.000002133 -0.000002267 0.000007085 0.000004479 0.000001599 0.000000615 -0.000001171 0.000000197 -0.000001558 -0.000001514 -0.000001267 -0.000000381 -0.000000868 -0.000001223 0.000000470 0.000001590 0.000001750 -0.000000706 0.000009158 -0.000000392 -0.000002693 -0.000002625 0.000001284 -0.000002726 -0.000007965 0.000001771 -0.000011041 0.000007293 -0.000001774 0.000011750 -0.000005301 0.000003247 -0.000002576 -0.000001750 -0.000000841 -0.000000056 0.000000526 0.000000202 -0.000003585 -0.000000369 -0.000005251 -0.000002613 0.000000706 0.000000983 0.000015436 0.000002223 0.000005360 -0.000006249 -0.000008810 0.000001626 0.000005258 0.000003057 0.000001093 -0.000002298 0.000008533 -0.000000478 -0.000000318 -0.000000849 0.000000348 -0.000000547 0.000001645 -0.000002594 383.2075159999998 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;17;18;20;22;25;29;30;32;34;35;37;11;12;13;28;36;19;27;10;26;1;8;14;15;21;23;24;31;33;38;39/rA:39nH0C0C0C0C0C0C0H0C0O0F0F0F0H0H0C0C0C0N0C0H0C0H0H0C0O0N0F0C0C0H0C0H0C0C0F0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4437,.2194,1.0982;-2.4921,-.4751,.2714;-3.5414,-1.3807,.1531;-4.5921,-1.4445,1.2289;-3.6047,-2.2697,-.9218;-2.605,-2.2461,-1.8883;-1.551,-1.3387,-1.7885;-.7633,-1.3009,-2.5304;-1.5117,-.4653,-.712;-.398,.3665,-.5976;-4.708,-.28,1.9048;-4.3076,-2.4022,2.1486;-5.8129,-1.7423,.7282;-2.6457,-2.932,-2.7256;1.2901,4.5164,-.1348;.4331,3.8906,-.3503;.6164,2.5068,-.3161;-.5314,1.7347,-.6022;-1.7171,2.2318,-.8888;-1.8588,3.5619,-.9116;-2.8518,3.9281,-1.1519;-.8114,4.4351,-.6489;-.9642,5.5063,-.6766;-4.4306,-2.9649,-.9995;2.0091,2.0242,.0205;2.8919,2.8334,.2698;2.2036,.6687,.0212;6.7043,-2.404,1.0216;5.6223,-1.6263,.783;5.7341,-.2511,.8894;6.6841,.1894,1.1624;4.6198,.5495,.644;4.6887,1.6227,.7217;3.3917,-.0266,.2906;3.3431,-1.4241,.1987;2.1576,-1.9966,-.145;4.4285,-2.2427,.4364;4.3437,-3.3175,.3542;1.3968,.0969,-.1985; Gaussian 16 GINC-GANDULLAS MLEIFERM Optimization CONF2 gas EM64L-G16RevC.01 111 C1[X(C19H11F5N2O2)] 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 0 383.2075159999998 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;17;18;20;22;25;29;30;32;34;35;37;11;12;13;28;36;19;27;10;26;1;8;14;15;21;23;24;31;33;38;39/rA:39nH0C0C0C0C0C0C0H0C0O0F0F0F0H0H0C0C0C0N0C0H0C0H0H0C0O0N0F0C0C0H0C0H0C0C0F0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4437,.2194,1.0982;-2.4921,-.4751,.2714;-3.5414,-1.3807,.1531;-4.5921,-1.4445,1.2289;-3.6047,-2.2697,-.9218;-2.605,-2.2461,-1.8883;-1.551,-1.3387,-1.7885;-.7633,-1.3009,-2.5304;-1.5117,-.4653,-.712;-.398,.3665,-.5976;-4.708,-.28,1.9048;-4.3076,-2.4022,2.1486;-5.8129,-1.7423,.7282;-2.6457,-2.932,-2.7256;1.2901,4.5164,-.1348;.4331,3.8906,-.3503;.6164,2.5068,-.3161;-.5314,1.7347,-.6022;-1.7171,2.2318,-.8888;-1.8588,3.5619,-.9116;-2.8518,3.9281,-1.1519;-.8114,4.4351,-.6489;-.9642,5.5063,-.6766;-4.4306,-2.9649,-.9995;2.0091,2.0242,.0205;2.8919,2.8334,.2698;2.2036,.6687,.0212;6.7043,-2.404,1.0216;5.6223,-1.6263,.783;5.7341,-.2511,.8894;6.6841,.1894,1.1624;4.6198,.5495,.644;4.6887,1.6227,.7217;3.3917,-.0266,.2906;3.3431,-1.4241,.1987;2.1576,-1.9966,-.145;4.4285,-2.2427,.4364;4.3437,-3.3175,.3542;1.3968,.0969,-.1985; Optimization CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1 12 12 12 12 12 12 1 12 16 19 19 19 1 1 12 12 12 14 12 1 12 1 1 12 16 14 19 12 12 1 12 1 12 12 19 12 1 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 15.9949146 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 14.0030740 18.9984033 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 18.9984033 12.0000000 1.0078250 1.0078250 1 0 0 0 0 0 0 1 0 0 1 1 1 1 1 0 0 0 2 0 1 0 1 1 0 0 2 1 0 0 1 0 1 0 0 1 0 1 1 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 5.6000000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 5.6000000 4.5500000 6.7500000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 6.7500000 3.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/mleiferm/archivo/herbicides/group12/diflufenican/gaussian/gas/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 1 2 2 3 3 4 4 4 5 5 6 6 7 7 9 10 15 16 16 17 17 18 19 20 20 22 25 25 27 27 28 29 29 30 30 32 32 34 35 35 37 2 3 9 4 5 11 12 13 6 24 7 14 8 9 10 18 16 17 22 18 25 19 20 21 22 23 26 27 34 39 29 30 37 31 32 33 34 35 36 37 38 1.0809 1.391 1.3887 1.5051 1.3964 1.3515 1.3579 1.3527 1.3907 1.0824 1.3944 1.0832 1.0827 1.3867 1.3948 1.3747 1.0829 1.3963 1.3908 1.4126 1.5119 1.3172 1.3378 1.0854 1.3887 1.0824 1.2233 1.3693 1.4027 1.013 1.3537 1.3838 1.3875 1.0821 1.3939 1.0782 1.4018 1.4013 1.3607 1.3801 1.0813 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 3 2 2 4 3 3 3 11 11 12 3 3 6 5 5 7 6 6 8 2 2 7 9 15 15 17 16 16 18 10 10 17 18 19 19 21 16 16 20 17 17 26 25 25 34 28 28 30 29 29 31 30 30 33 27 27 32 34 34 36 29 29 35 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 16 16 16 17 17 17 18 18 18 19 20 20 20 22 22 22 25 25 25 27 27 27 29 29 29 30 30 30 32 32 32 34 34 34 35 35 35 37 37 37 3 9 9 4 5 5 11 12 13 12 13 13 6 24 24 7 14 14 8 9 9 7 10 10 18 17 22 22 18 25 25 17 19 19 20 21 22 22 20 23 23 26 27 27 34 39 39 30 37 37 31 32 32 33 34 34 32 35 35 36 37 37 35 38 38 121.1429 120.3644 118.4845 119.5658 120.9385 119.4431 112.3844 111.5782 112.0116 106.6745 107.303 106.5286 119.4464 119.9194 120.6332 120.3086 119.9672 119.7236 121.573 119.1338 119.2931 121.6849 120.6542 117.5113 121.0507 117.6419 121.6434 120.7146 115.473 116.2801 128.2468 117.6793 117.6251 124.6904 118.3135 115.8613 122.8252 121.3135 117.9832 121.2854 120.7313 119.9316 116.5514 123.5166 127.672 116.4501 115.878 119.5254 118.4542 122.0204 119.6631 119.5155 120.8213 120.5218 120.5764 118.9018 125.9235 116.8988 117.1776 117.7976 123.5719 118.6305 117.1382 121.878 120.9838 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 9 9 1 1 3 3 2 2 2 5 5 5 2 2 4 4 3 3 24 24 5 5 14 14 6 6 8 8 2 7 9 9 15 15 22 22 15 15 17 17 16 16 25 25 16 16 18 18 10 17 18 18 19 19 21 21 17 17 26 26 25 25 39 39 28 28 37 37 28 28 30 30 29 29 31 31 30 30 33 33 27 27 32 32 34 34 36 36 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 9 9 10 10 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 19 19 20 20 20 20 25 25 25 25 27 27 27 27 29 29 29 29 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 35 35 35 35 3 3 3 3 9 9 9 9 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 18 18 17 17 17 17 22 22 22 22 18 18 18 18 25 25 25 25 19 19 20 20 22 22 22 22 27 27 27 27 34 34 34 34 30 30 30 30 37 37 37 37 32 32 32 32 34 34 34 34 35 35 35 35 37 37 37 37 4 5 4 5 7 10 7 10 11 12 13 11 12 13 6 24 6 24 7 14 7 14 8 9 8 9 2 10 2 10 18 18 17 19 18 25 18 25 20 23 20 23 10 19 10 19 26 27 26 27 20 20 21 22 16 23 16 23 34 39 34 39 32 35 32 35 31 32 31 32 35 38 35 38 33 34 33 34 27 35 27 35 36 37 36 37 29 38 29 38 -3.1089 179.545 177.9282 0.5821 -179.6214 4.936 -0.6501 -176.0927 25.3718 -94.4025 146.2655 -157.2421 82.9836 -36.3484 -0.13 -179.7702 -177.4793 2.8805 -0.274 179.9971 179.3637 -0.3653 -179.8451 0.212 -0.1155 179.9417 0.2586 175.8384 -179.6856 -4.1057 -64.0835 120.2887 172.2875 -8.5009 179.9151 -0.0709 0.0443 -179.9416 -179.9228 0.0486 -0.0573 179.9141 179.199 0.0486 -0.8171 -179.9675 1.4366 -178.3451 -178.5472 1.671 -179.2747 -0.1238 -179.9907 0.1081 -0.0201 -179.9917 -179.9161 0.1124 179.6224 -0.3585 -0.1507 179.8684 1.4504 -178.6198 -178.5686 1.3612 -0.0197 -179.9857 179.9974 0.0314 -179.9776 0.0398 0.0054 -179.9772 -179.9642 -0.0378 0.0702 179.9966 179.9373 0.0077 -0.1351 179.9353 0.141 -179.9049 -179.9229 0.0312 -0.0377 179.9451 179.9161 -0.1011 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00035 0.00134 0.00306 0.00343 0.00707 0.00949 0.01104 0.01517 0.01650 0.01695 0.01709 0.01744 0.01764 0.01782 0.01970 0.02006 0.02160 0.02239 0.02290 0.02332 0.02359 0.02471 0.02490 0.02597 0.02672 0.02756 0.02885 0.02931 0.02944 0.03157 0.03243 0.03659 0.04391 0.05102 0.09810 0.10717 0.10878 0.10923 0.11558 0.11784 0.11822 0.11936 0.12050 0.12388 0.12989 0.13064 0.14111 0.16953 0.17629 0.18255 0.18365 0.18552 0.18871 0.19210 0.19319 0.19770 0.20078 0.20269 0.20640 0.21377 0.21850 0.22026 0.22424 0.23325 0.23601 0.24753 0.25155 0.26240 0.28902 0.29765 0.30796 0.31587 0.32864 0.33032 0.34540 0.34915 0.35407 0.35627 0.35786 0.36001 0.36137 0.36179 0.36277 0.36516 0.36567 0.36857 0.37428 0.38442 0.39367 0.39482 0.40834 0.42035 0.42754 0.43370 0.44486 0.44907 0.45731 0.46128 0.47051 0.47185 0.47239 0.47628 0.48224 0.50344 0.51260 0.51552 0.51977 0.57818 0.58301 0.78502 0.80421 Angle between quadratic step and forces= 76.28 degrees. 1 2 0.00056357 0.00000012 0.00000006 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 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 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 2.04260 2.62862 2.62430 2.84421 2.63877 2.55389 2.56612 2.55620 2.62802 2.04546 2.63494 2.04693 2.04608 2.62057 2.63570 2.59777 2.04636 2.63859 2.62831 2.66937 2.85705 2.48923 2.52805 2.05110 2.62434 2.04540 2.31169 2.58769 2.65068 1.91430 2.55805 2.61499 2.62204 2.04495 2.63412 2.03747 2.64900 2.64813 2.57137 2.60802 2.04327 2.11434 2.10076 2.06794 2.08682 2.11077 2.08468 1.96148 1.94741 1.95497 1.86182 1.87279 1.85927 2.08473 2.09299 2.10545 2.09978 2.09382 2.08957 2.12185 2.07928 2.08206 2.12380 2.10581 2.05096 2.11273 2.05324 2.12308 2.10687 2.01538 2.02947 2.23833 2.05389 2.05295 2.17626 2.06496 2.02216 2.14370 2.11732 2.05920 2.11683 2.10716 2.09320 2.03421 2.15577 2.22830 2.03244 2.02245 2.08611 2.06742 2.12966 2.08852 2.08594 2.10873 2.10350 2.10445 2.07523 2.19778 2.04027 2.04514 2.05596 2.15674 2.07049 2.04445 2.12717 2.11157 -0.05426 3.13365 3.10543 0.01016 -3.13498 0.08615 -0.01135 -3.07340 0.44282 -1.64763 2.55282 -2.74439 1.44834 -0.63440 -0.00227 -3.13758 -3.09760 0.05027 -0.00478 3.14154 3.13049 -0.00638 -3.13889 0.00370 -0.00202 3.14057 0.00451 3.06896 -3.13610 -0.07166 -1.11847 2.09943 3.00698 -0.14837 3.14011 -0.00124 0.00077 -3.14057 -3.14024 0.00085 -0.00100 3.14009 3.12761 0.00085 -0.01426 -3.14103 0.02507 -3.11271 -3.11624 0.02917 -3.12893 -0.00216 -3.14143 0.00189 -0.00035 -3.14145 -3.14013 0.00196 3.13500 -0.00626 -0.00263 3.13930 0.02531 -3.11750 -3.11661 0.02376 -0.00034 -3.14134 3.14155 0.00055 -3.14120 0.00069 0.00009 -3.14119 -3.14097 -0.00066 0.00122 3.14153 3.14050 0.00013 -0.00236 3.14046 0.00246 -3.13993 -3.14025 0.00054 -0.00066 3.14063 3.14013 -0.00177 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00003 -0.00000 0.00005 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00003 -0.00002 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 0.00003 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00004 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00003 -0.00004 0.00002 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00003 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00005 -0.00005 0.00008 -0.00002 0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00001 -0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00002 0.00001 -0.00000 0.00004 -0.00002 0.00002 -0.00028 -0.00031 -0.00030 -0.00028 -0.00030 -0.00029 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00003 -0.00001 0.00034 0.00038 0.00011 0.00014 -0.00002 -0.00001 -0.00003 -0.00002 0.00002 0.00002 0.00003 0.00003 0.00004 0.00000 0.00002 -0.00001 0.00013 0.00016 0.00015 0.00017 -0.00001 0.00002 -0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00014 -0.00013 -0.00011 -0.00010 -0.00045 -0.00037 -0.00047 -0.00038 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00006 0.00000 -0.00005 0.00001 0.00008 -0.00000 0.00014 0.00005 -0.00003 -0.00008 0.00005 -0.00000 0.00001 0.00001 -0.00004 -0.00004 -0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00003 -0.00000 0.00005 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00003 -0.00002 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 0.00003 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00004 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0.00054 -0.00065 3.14064 3.14009 -0.00181 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.002273 0.000564 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.365679e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 710 A 682 A 682 1096 710 100 100 2512.0091998598 39 39 39 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 -0.0383823527 0.000000 1.080897 0.000000 2.158335 1.391004 0.000000 2.720561 2.503247 1.505093 0.000000 3.409409 2.425276 1.396376 2.506265 0.000000 3.876083 2.795248 2.406909 3.782573 1.390687 0.000000 3.399642 2.423766 2.780860 4.285304 2.415657 1.394352 0.000000 4.278050 3.394236 3.863326 5.367705 3.405791 2.167366 1.082739 0.000000 2.148126 1.388718 2.388719 3.770251 2.771335 2.397925 1.386746 2.136509 0.000000 2.661249 2.418462 3.673827 4.919981 4.163808 3.655446 2.378079 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5.271454 6.240252 6.461677 5.545915 3.357716 2.375188 1.412570 0.000000 2.919847 3.045329 4.178932 5.124965 4.881338 4.673215 3.685827 4.010525 2.710674 2.303072 4.801967 6.116421 5.931560 5.558886 3.851101 2.768483 2.418363 1.317241 0.000000 3.943736 4.254136 5.328526 6.092299 6.087287 5.936582 4.987870 5.240864 4.047015 3.527459 5.550672 7.136644 6.815975 6.788231 3.380854 2.382360 2.755749 2.279559 1.337786 0.000000 4.357030 4.641492 5.510130 6.128731 6.247579 6.222851 5.462265 5.796925 4.614278 4.360496 5.522390 7.285973 6.667501 7.041313 4.305414 3.381512 3.840218 3.240065 2.057784 1.085393 0.000000 4.846522 5.270898 6.474526 7.238074 7.268522 7.027933 5.931492 6.036899 4.950636 4.089940 6.628529 8.173067 8.066693 7.870962 2.165044 1.390844 2.422367 2.715363 2.394255 1.388742 2.161819 0.000000 5.769719 6.245851 7.400039 8.068827 8.215734 8.016247 6.959498 7.057964 5.996777 5.171546 7.359402 9.039073 8.833173 8.844834 2.521044 2.160908 3.409603 3.797145 3.366645 2.153230 2.505955 1.082378 0.000000 4.299831 3.401785 2.151570 2.702486 1.082413 2.153985 3.399909 4.308352 3.853688 5.246148 3.964962 3.200358 2.527874 2.483295 9.457524 8.430586 7.475234 6.119499 5.863584 7.015766 7.073159 8.245157 9.158722 0.000000 4.923936 5.154611 6.512876 7.554252 7.130142 6.570239 5.220665 5.024860 4.373760 2.987273 7.347019 8.001384 8.710305 7.332908 2.598487 2.470781 1.511886 2.631596 3.841066 4.265380 5.350510 3.770413 4.631610 8.209810 0.000000 5.998930 6.319338 7.691474 8.673526 8.346665 7.789391 6.432925 6.188246 5.589025 4.202554 8.374058 9.098063 9.844790 8.536841 2.358315 2.747344 2.372320 3.699499 4.790257 4.949254 6.017480 4.138111 4.786401 9.426095 1.223294 0.000000 4.791571 4.839546 6.101013 7.218438 6.577221 5.938455 4.626247 4.380986 3.953147 2.691227 7.226263 7.506865 8.401015 6.635237 3.957705 3.695050 2.451890 3.000857 4.317770 5.073823 6.128446 4.870899 5.824502 7.632740 1.369349 2.285059 0.000000 9.516988 9.426414 10.333172 11.338922 10.491375 9.754727 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4.648256 2.597329 2.137311 1.082141 0.000000 7.085721 7.194994 8.400637 9.443327 8.834082 8.150164 6.896451 6.517568 6.361102 5.172321 9.449094 9.522357 10.681737 8.732835 5.237273 5.447920 4.558498 5.430631 6.733110 7.312022 8.394358 6.802021 7.582540 9.846942 3.062539 2.888228 2.497951 3.634680 2.399678 1.393915 2.158643 0.000000 7.278880 7.494569 8.779410 9.787669 9.307650 8.658998 7.348850 6.989192 6.697825 5.403097 9.660170 9.958446 11.027555 9.296422 4.545077 4.939983 4.294524 5.386543 6.633172 7.021269 8.104694 6.327747 6.999577 10.352382 2.798863 2.213336 2.752550 4.512904 3.380972 2.152211 2.495936 1.078182 0.000000 5.896105 5.900920 7.065372 8.162793 7.446490 6.755284 5.520380 5.181329 5.024033 3.912163 8.262866 8.268926 9.373300 7.347720 5.023584 4.950623 3.806399 4.391987 5.708818 6.472237 7.530104 6.201300 7.107950 8.454981 2.488039 2.903468 1.402681 4.142389 2.788726 2.428154 3.412699 1.401789 2.142060 0.000000 6.082550 5.912389 6.884795 8.001836 7.088205 6.357018 5.282921 4.932202 5.031722 4.223301 8.309085 7.955705 9.176824 6.833149 6.294071 6.084053 4.811675 5.062708 6.336697 7.290574 8.297479 7.232530 8.206721 8.015082 3.701622 4.281959 2.389517 3.596451 2.361535 2.751306 3.833273 2.392318 3.371498 1.401329 0.000000 5.256228 4.910012 5.739877 6.910154 5.820769 5.077727 4.109459 3.834836 4.016215 3.509976 7.367834 6.871985 8.022159 5.532267 6.570528 6.138016 4.762920 4.621896 5.783203 6.900394 7.823719 7.101863 8.143860 6.713585 4.026933 4.903135 2.670911 4.711618 3.605936 4.111998 5.193982 3.628749 4.500829 2.365106 1.360710 0.000000 7.329884 7.144736 8.021382 9.090463 8.147252 7.407751 6.443805 6.053485 6.305900 5.583208 9.459648 8.903804 10.257766 7.779361 7.474027 7.362052 6.136496 6.441949 7.716569 8.662580 9.674998 8.557372 9.506210 9.003792 4.922700 5.306239 3.687662 2.355296 1.387523 2.424087 3.395565 2.806451 3.884624 2.450984 1.380104 2.357088 0.000000 7.689697 7.403674 8.121925 9.171745 8.118027 7.379763 6.576820 6.202387 6.599794 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AuxInfo=1/0/N:2;3;4;5;6;7;9;16;17;18;20;22;25;29;30;32;34;35;37;11;12;13;28;36;19;27;10;26;1;8;14;15;21;23;24;31;33;38;39/rA:39nH0C0C0C0C0C0C0H0C0O0F0F0F0H0H0C0C0C0N0C0H0C0H0H0C0O0N0F0C0C0H0C0H0C0C0F0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4953,.2022,1.0947;-2.59,-.3479,.1691;-3.6832,-1.1747,-.0679;-4.719,-1.3628,1.0079;-3.8059,-1.876,-1.2691;-2.8215,-1.7427,-2.2422;-1.7236,-.9114,-2.0233;-.9467,-.7906,-2.7677;-1.6256,-.2247,-.8226;-.4715,.5271,-.6027;-4.7682,-.3178,1.8634;-4.4666,-2.4675,1.7563;-5.9603,-1.5213,.4943;-2.9081,-2.2829,-3.1771;1.4212,4.4688,.477;.5318,3.9249,.1843;.6489,2.5467,-.0069;-.539,1.8829,-.3859;-1.7037,2.4724,-.5621;-1.7817,3.7939,-.3693;-2.7596,4.2382,-.5252;-.6895,4.5657,.005;-.7911,5.6332,.1521;-4.6655,-2.5119,-1.4376;2.0218,1.9542,.2162;2.9463,2.6724,.571;2.1509,.6088,-.0037;6.5136,-2.7839,.3899;5.4667,-1.9301,.3033;5.6462,-.5963,.6251;6.6203,-.2484,.9429;4.5679,.2827,.5362;4.6896,1.3253,.7825;3.3082,-.1735,.1239;3.1911,-1.5345,-.1885;1.9741,-1.9906,-.5917;4.2394,-2.4286,-.1095;4.1017,-3.4714,-.36;1.3142,.1165,-.2932; 0.2426072 0.0918818 0.0732197 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= 682 RedAO= T EigKep= 1.16D-06 NBF= 682 NBsUse= 678 1.00D-06 EigRej= 9.68D-07 NBFU= 678 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= 682 682 682 682 682 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1490.28779693830 -1490.28779694 1 1.484971441607e+03 -8.521946808044e+03 3.034716751992e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323599494 LenY= 11323094684 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= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 12113 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 70.68% of shell-pairs survive, threshold= 0.20 IRatSp=71. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 5.78D-14 1.00D-09 XBig12= 3.50D+02 7.83D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 5.78D-14 1.00D-09 XBig12= 1.06D+02 2.22D+00. 117 vectors produced by pass 2 Test12= 5.78D-14 1.00D-09 XBig12= 8.78D-01 7.51D-02. 117 vectors produced by pass 3 Test12= 5.78D-14 1.00D-09 XBig12= 4.93D-03 5.84D-03. 117 vectors produced by pass 4 Test12= 5.78D-14 1.00D-09 XBig12= 1.86D-05 2.87D-04. 117 vectors produced by pass 5 Test12= 5.78D-14 1.00D-09 XBig12= 3.35D-08 8.89D-06. 59 vectors produced by pass 6 Test12= 5.78D-14 1.00D-09 XBig12= 5.22D-11 3.68D-07. 3 vectors produced by pass 7 Test12= 5.78D-14 1.00D-09 XBig12= 6.59D-14 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 764 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 309.761 -13.366 282.934 15.622 23.895 165.735 443.935 -2.134 432.837 25.351 50.320 273.935 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT44419.100S Mon Feb 6 21:15:19 2023 -24.72321 -24.72196 -24.71769 -24.71573 -24.70070 -19.20530 -19.11119 -14.37161 -14.34032 -10.44073 -10.30731 -10.30510 -10.28467 -10.27695 -10.27035 -10.24741 -10.24046 -10.22533 -10.22256 -10.21686 -10.21312 -10.20961 -10.20916 -10.20871 -10.20470 -10.20370 -10.19893 -10.19654 -1.32710 -1.25340 -1.24133 -1.23969 -1.23592 -1.12954 -1.06704 -0.97940 -0.96658 -0.90127 -0.88559 -0.84296 -0.82053 -0.80265 -0.78298 -0.77946 -0.77057 -0.72538 -0.69372 -0.68861 -0.66852 -0.65622 -0.64895 -0.63455 -0.61081 -0.60540 -0.60500 -0.59978 -0.59011 -0.57158 -0.56370 -0.54850 -0.53175 -0.53042 -0.51563 -0.51361 -0.50849 -0.50045 -0.49728 -0.48416 -0.48297 -0.47954 -0.47519 -0.46806 -0.46571 -0.46254 -0.45859 -0.44838 -0.44661 -0.44371 -0.43861 -0.43042 -0.42779 -0.42481 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Gaussian 16 6-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C19H11F5N2O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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 0 383.2075159999998 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oldchk=/home/mleiferm/archivo/herbicides/group12/diflufenican/gaussian/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1 12 12 12 12 12 12 1 12 16 19 19 19 1 1 12 12 12 14 12 1 12 1 1 12 16 14 19 12 12 1 12 1 12 12 19 12 1 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 15.9949146 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 14.0030740 18.9984033 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 18.9984033 12.0000000 1.0078250 1.0078250 1 0 0 0 0 0 0 1 0 0 1 1 1 1 1 0 0 0 2 0 1 0 1 1 0 0 2 1 0 0 1 0 1 0 0 1 0 1 1 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 5.6000000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 5.6000000 4.5500000 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0.2426072 0.0918818 0.0732197 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= 682 RedAO= T EigKep= 1.16D-06 NBF= 682 NBsUse= 678 1.00D-06 EigRej= 9.68D-07 NBFU= 678 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= 682 682 682 682 682 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1490.28779693800 -1490.28779693825 -0.000000000257 -1490.28779694 2 1.484971441573e+03 -8.521946806446e+03 3.034716750428e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323599494 LenY= 11323094684 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.11032 1.11434 1.12009 1.12989 1.14086 1.14595 1.15295 1.16192 1.16450 1.19062 1.19262 1.19703 1.22161 1.23995 1.24716 1.25382 1.27119 1.29327 1.30438 1.30745 1.32370 1.34893 1.35606 1.36085 1.37381 1.38905 1.40297 1.40405 1.41210 1.41736 1.42704 1.42905 1.43745 1.44547 1.44637 1.46068 1.46937 1.47925 1.48497 1.48608 1.49110 1.50017 1.50468 1.50919 1.51296 1.51594 1.52040 1.52551 1.52966 1.53169 1.54186 1.54308 1.54948 1.55492 1.56096 1.56770 1.56933 1.57386 1.58330 1.58546 1.58818 1.59361 1.60906 1.62214 1.62975 1.65693 1.66112 1.66762 1.67104 1.68864 1.69543 1.70018 1.70855 1.72015 1.72566 1.73440 1.73993 1.74705 1.75112 1.77993 1.79155 1.79454 1.81014 1.81077 1.83422 1.83981 1.85910 1.86050 1.86762 1.88557 1.89511 1.90052 1.90341 1.91239 1.91543 1.91972 1.93231 1.94018 1.94488 1.95084 1.95687 1.96856 1.97554 1.98465 1.98901 2.00277 2.00354 2.00680 2.01466 2.01721 2.03219 2.03638 2.05167 2.05462 2.06128 2.07065 2.08076 2.09336 2.10606 2.12652 2.13227 2.14383 2.15549 2.16811 2.17804 2.19151 2.21918 2.23407 2.25747 2.26090 2.26562 2.27628 2.30766 2.32952 2.34970 2.35113 2.38674 2.39639 2.41045 2.41275 2.42640 2.43671 2.45623 2.46243 2.47745 2.51206 2.54561 2.56155 2.57699 2.60027 2.62297 2.62640 2.63327 2.67479 2.68066 2.68320 2.69511 2.70305 2.70384 2.70992 2.71575 2.72272 2.73152 2.73213 2.74064 2.74837 2.75267 2.75364 2.75606 2.77120 2.77495 2.77967 2.78713 2.79165 2.81183 2.82577 2.83144 2.83911 2.84664 2.85672 2.86018 2.86458 2.87107 2.87647 2.91537 2.92389 2.92580 2.93249 2.94308 2.96957 2.97531 2.99243 3.01770 3.02601 3.02988 3.05691 3.07189 3.08281 3.09416 3.10257 3.11480 3.16380 3.17127 3.18194 3.21022 3.25274 3.25817 3.28574 3.33341 3.34092 3.35087 3.35165 3.36162 3.38830 3.41663 3.44036 3.48301 3.48969 3.49244 3.50871 3.54007 3.57047 3.60967 3.62026 3.63849 3.67216 3.68012 3.71114 3.71661 3.74397 3.74710 3.75130 3.76302 3.76373 3.76929 3.77490 3.77874 3.78311 3.84317 3.86037 3.88946 3.91382 3.91633 3.92179 3.93900 3.94629 3.95551 3.95679 3.97046 3.97538 3.99872 4.01431 4.08477 4.09599 4.10009 4.11321 4.12027 4.14261 4.14833 4.16764 4.18324 4.19654 4.21356 4.30759 4.44156 4.51145 4.69173 4.81869 4.82478 4.83322 4.86687 4.90704 4.93320 4.94031 5.06074 5.13218 5.13771 5.19448 5.31201 5.51244 5.80903 5.89618 6.31193 6.31386 6.32688 6.35153 6.36295 6.38190 6.39254 6.40892 6.43550 6.46280 6.46872 6.71510 6.72678 6.74390 6.78818 23.49668 23.54164 23.62583 23.67426 23.85536 23.87681 23.89775 23.92225 23.93370 23.94603 23.96282 24.01944 24.03635 24.05509 24.07153 24.08471 24.12202 24.16637 24.16844 35.65712 35.68926 49.94997 50.05334 66.75000 66.76273 66.78518 66.79524 66.81198 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 H C C C C C C H C O F F F H H C C C N C H C H H C O N F C C H C H C C F C H H 0.150640 0.347907 -0.458402 0.768162 0.127066 -0.262362 0.685851 0.139010 -1.466499 0.041527 -0.118775 -0.066035 -0.106765 0.140701 0.168970 -0.348228 1.081145 -0.984100 0.114022 -0.127949 0.141932 -0.173275 0.137504 0.148975 -0.083758 -0.322069 -0.203912 -0.188813 -0.293583 -0.214250 0.140976 0.251525 0.186838 1.055520 -0.902927 -0.172212 0.126487 0.147964 0.391190 -0.00000 -0.8682 1.4486 -2.4523 2.9776 -179.4060 -148.1117 -155.7858 -2.9312 7.3065 6.5955 -18.3048 12.9895 5.3154 -2.9312 7.3065 6.5955 -26.7190 26.7788 5.0352 -65.6875 25.2463 -25.7817 -17.7522 -30.5229 -9.1580 -19.5914 -12441.8608 -3922.6290 -902.8600 306.0440 99.8545 -125.0512 22.6870 -86.1924 11.9334 -2829.7661 -2120.6440 -909.1533 111.7506 -12.8622 34.9363 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS MLEIFERM 2023-02-06T00:00:00.000 0 Wavefunction CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1490.2877969 RMSD=7.418e-09 Dipole=-0.3445265,0.3916953,-1.0489058 Quadrupole=-13.5969026,10.8771514,2.7197512,-2.5254989,5.2717756,3.9858814 PG=C01 [X(C19H11F5N2O2)] 0 -2.4436644201 0.2194454105 1.0982027292 0 -2.4921369313 -0.4751063016 0.2714095083 0 -3.5413664847 -1.3806580712 0.1531486384 0 -4.5920799913 -1.444489787 1.2288951169 0 -3.6046714699 -2.2696836055 -0.9217890479 0 -2.6050013368 -2.2460930046 -1.8882851378 0 -1.5510293447 -1.3386772024 -1.7884947489 0 -0.7633430326 -1.3008743862 -2.5304143615 0 -1.5116959052 -0.4653118505 -0.7120426711 0 -0.3979763278 0.3664707467 -0.5976124419 0 -4.7080124266 -0.2799666162 1.9048279908 0 -4.3076459786 -2.4021949187 2.1486128442 0 -5.8128716586 -1.7422819058 0.7281612341 0 -2.6457005176 -2.9319940458 -2.7256473008 0 1.2901373526 4.5163734646 -0.1347908839 0 0.4330586559 3.8905672555 -0.350262459 0 0.6163824383 2.5067931994 -0.3161022773 0 -0.5313624761 1.734658196 -0.6021833448 0 -1.7170521553 2.2317895156 -0.8887579356 0 -1.8587734635 3.561851405 -0.9115932359 0 -2.8518447865 3.9281021119 -1.151900309 0 -0.8114058012 4.4351376472 -0.6489236746 0 -0.9642193504 5.5063166393 -0.676592283 0 -4.4306436914 -2.9649191225 -0.9994820279 0 2.0090596969 2.0241515828 0.0205077942 0 2.8918853256 2.8334173009 0.2698214308 0 2.2036398207 0.6686980282 0.0212198297 0 6.7042693653 -2.4040042425 1.0215678553 0 5.6223173704 -1.6262829192 0.7829590682 0 5.7341076888 -0.251129063 0.8894431866 0 6.6840649756 0.1894233371 1.1624353663 0 4.6197758012 0.5495049524 0.6439864573 0 4.6887493197 1.6226661498 0.7217241526 0 3.3916852266 -0.0266344379 0.2906174477 0 3.3431403852 -1.4241043198 0.1987284127 0 2.1575681226 -1.9966368805 -0.1450090631 0 4.4285257939 -2.2427178085 0.4364210991 0 4.3436749422 -3.3174994202 0.3542335362 0 1.3968223432 0.0969264379 -0.19854575 Gaussian 16 6-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C19H11F5N2O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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 0 383.2075159999998 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;17;18;20;22;25;29;30;32;34;35;37;11;12;13;28;36;19;27;10;26;1;8;14;15;21;23;24;31;33;38;39/rA:39nH0C0C0C0C0C0C0H0C0O0F0F0F0H0H0C0C0C0N0C0H0C0H0H0C0O0N0F0C0C0H0C0H0C0C0F0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4437,.2194,1.0982;-2.4921,-.4751,.2714;-3.5414,-1.3807,.1531;-4.5921,-1.4445,1.2289;-3.6047,-2.2697,-.9218;-2.605,-2.2461,-1.8883;-1.551,-1.3387,-1.7885;-.7633,-1.3009,-2.5304;-1.5117,-.4653,-.712;-.398,.3665,-.5976;-4.708,-.28,1.9048;-4.3076,-2.4022,2.1486;-5.8129,-1.7423,.7282;-2.6457,-2.932,-2.7256;1.2901,4.5164,-.1348;.4331,3.8906,-.3503;.6164,2.5068,-.3161;-.5314,1.7347,-.6022;-1.7171,2.2318,-.8888;-1.8588,3.5619,-.9116;-2.8518,3.9281,-1.1519;-.8114,4.4351,-.6489;-.9642,5.5063,-.6766;-4.4306,-2.9649,-.9995;2.0091,2.0242,.0205;2.8919,2.8334,.2698;2.2036,.6687,.0212;6.7043,-2.404,1.0216;5.6223,-1.6263,.783;5.7341,-.2511,.8894;6.6841,.1894,1.1624;4.6198,.5495,.644;4.6887,1.6227,.7217;3.3917,-.0266,.2906;3.3431,-1.4241,.1987;2.1576,-1.9966,-.145;4.4285,-2.2427,.4364;4.3437,-3.3175,.3542;1.3968,.0969,-.1985; oldchk=/home/mleiferm/archivo/herbicides/group12/diflufenican/gaussian/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1 12 12 12 12 12 12 1 12 16 19 19 19 1 1 12 12 12 14 12 1 12 1 1 12 16 14 19 12 12 1 12 1 12 12 19 12 1 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 15.9949146 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 14.0030740 18.9984033 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 18.9984033 12.0000000 1.0078250 1.0078250 1 0 0 0 0 0 0 1 0 0 1 1 1 1 1 0 0 0 2 0 1 0 1 1 0 0 2 1 0 0 1 0 1 0 0 1 0 1 1 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 5.6000000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 5.6000000 4.5500000 6.7500000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 6.7500000 3.6000000 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 710 A 682 A 682 1096 710 100 100 2512.0091998598 39 39 39 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 -0.0383823527 0.000000 1.080897 0.000000 2.158335 1.391004 0.000000 2.720561 2.503247 1.505093 0.000000 3.409409 2.425276 1.396376 2.506265 0.000000 3.876083 2.795248 2.406909 3.782573 1.390687 0.000000 3.399642 2.423766 2.780860 4.285304 2.415657 1.394352 0.000000 4.278050 3.394236 3.863326 5.367705 3.405791 2.167366 1.082739 0.000000 2.148126 1.388718 2.388719 3.770251 2.771335 2.397925 1.386746 2.136509 0.000000 2.661249 2.418462 3.673827 4.919981 4.163808 3.655446 2.378079 2.578615 1.394750 0.000000 2.455062 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0.2426072 0.0918818 0.0732197 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= 682 RedAO= T EigKep= 1.16D-06 NBF= 682 NBsUse= 678 1.00D-06 EigRej= 9.68D-07 NBFU= 678 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= 682 682 682 682 682 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1490.28779693800 -1490.28779693822 -0.000000000221 -1490.28779694 2 1.484971441573e+03 -8.521946806446e+03 3.034716750428e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323599494 LenY= 11323094684 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 3.9310 315.40 0.2886 0.000 100 101 0.70370 -1490.14333445 2 Singlet-A 4.2863 289.26 0.0027 0.000 96 101 -0.15569 97 101 0.59710 98 101 0.15020 99 101 -0.27895 3 Singlet-A 4.5079 275.04 0.0573 0.000 96 101 -0.14313 97 101 0.23790 99 101 0.61637 4 Singlet-A 4.6031 269.35 0.0045 0.000 100 102 0.67650 100 103 -0.17799 5 Singlet-A 4.6912 264.29 0.0199 0.000 98 101 0.16330 100 102 0.17246 100 103 0.63446 100 104 -0.15056 6 Singlet-A 4.7138 263.02 0.0049 0.000 97 101 -0.11570 98 101 0.46683 98 106 0.13349 100 103 -0.22656 100 104 -0.24261 100 105 0.35648 7 Singlet-A 4.9311 251.43 0.0570 0.000 94 101 0.37801 95 101 0.10727 96 101 0.51235 97 101 0.16187 8 Singlet-A 5.0560 245.22 0.0288 0.000 95 102 -0.10103 95 103 0.21849 95 104 0.13720 99 102 0.59834 99 103 0.13590 9 Singlet-A 5.0843 243.86 0.0215 0.000 98 101 0.14966 100 104 0.61069 100 105 0.28186 10 Singlet-A 5.1027 242.98 0.0414 0.000 97 101 0.12187 98 101 -0.44076 98 106 0.16087 100 104 -0.10060 100 105 0.48214 PT18985.200S Mon Feb 6 21:56:00 2023 -24.72321 -24.72196 -24.71769 -24.71573 -24.70070 -19.20530 -19.11119 -14.37161 -14.34032 -10.44073 -10.30731 -10.30510 -10.28467 -10.27695 -10.27035 -10.24741 -10.24046 -10.22533 -10.22256 -10.21686 -10.21312 -10.20961 -10.20916 -10.20871 -10.20470 -10.20370 -10.19893 -10.19654 -1.32710 -1.25340 -1.24133 -1.23969 -1.23592 -1.12954 -1.06704 -0.97940 -0.96658 -0.90127 -0.88559 -0.84296 -0.82053 -0.80265 -0.78298 -0.77946 -0.77057 -0.72538 -0.69372 -0.68861 -0.66852 -0.65622 -0.64895 -0.63455 -0.61081 -0.60540 -0.60500 -0.59978 -0.59011 -0.57158 -0.56370 -0.54850 -0.53175 -0.53042 -0.51563 -0.51361 -0.50849 -0.50045 -0.49728 -0.48416 -0.48297 -0.47954 -0.47519 -0.46806 -0.46571 -0.46254 -0.45859 -0.44838 -0.44661 -0.44371 -0.43861 -0.43042 -0.42779 -0.42481 -0.42358 -0.41127 -0.40382 -0.40115 -0.39996 -0.38675 -0.38449 -0.38410 -0.37294 -0.33122 -0.31492 -0.31167 -0.29325 -0.28928 -0.28197 -0.27931 -0.26836 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2.13227 2.14383 2.15549 2.16811 2.17804 2.19151 2.21918 2.23407 2.25747 2.26090 2.26562 2.27628 2.30766 2.32952 2.34970 2.35113 2.38674 2.39639 2.41045 2.41275 2.42640 2.43671 2.45623 2.46243 2.47745 2.51206 2.54561 2.56155 2.57699 2.60027 2.62297 2.62640 2.63327 2.67479 2.68066 2.68320 2.69511 2.70305 2.70384 2.70992 2.71575 2.72272 2.73152 2.73213 2.74064 2.74837 2.75267 2.75364 2.75606 2.77120 2.77495 2.77967 2.78713 2.79165 2.81183 2.82577 2.83144 2.83911 2.84664 2.85672 2.86018 2.86458 2.87107 2.87647 2.91537 2.92389 2.92580 2.93249 2.94308 2.96957 2.97531 2.99243 3.01770 3.02601 3.02988 3.05691 3.07189 3.08281 3.09416 3.10257 3.11480 3.16380 3.17127 3.18194 3.21022 3.25274 3.25817 3.28574 3.33341 3.34092 3.35087 3.35165 3.36162 3.38830 3.41663 3.44036 3.48301 3.48969 3.49244 3.50871 3.54007 3.57047 3.60967 3.62026 3.63849 3.67216 3.68012 3.71114 3.71661 3.74397 3.74710 3.75130 3.76302 3.76373 3.76929 3.77490 3.77874 3.78311 3.84317 3.86037 3.88946 3.91382 3.91633 3.92179 3.93900 3.94629 3.95551 3.95679 3.97046 3.97538 3.99872 4.01431 4.08477 4.09599 4.10009 4.11321 4.12027 4.14261 4.14833 4.16764 4.18324 4.19654 4.21356 4.30759 4.44156 4.51145 4.69173 4.81869 4.82478 4.83322 4.86687 4.90704 4.93320 4.94031 5.06074 5.13218 5.13771 5.19448 5.31201 5.51244 5.80903 5.89618 6.31193 6.31386 6.32688 6.35153 6.36295 6.38190 6.39254 6.40892 6.43550 6.46280 6.46872 6.71510 6.72678 6.74390 6.78818 23.49668 23.54164 23.62583 23.67426 23.85536 23.87681 23.89775 23.92225 23.93370 23.94603 23.96282 24.01944 24.03635 24.05509 24.07153 24.08471 24.12202 24.16637 24.16844 35.65712 35.68926 49.94997 50.05334 66.75000 66.76273 66.78518 66.79524 66.81198 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 H C C C C C C H C O F F F H H C C C N C H C H H C O N F C C H C H C C F C H H 0.150640 0.347907 -0.458402 0.768162 0.127066 -0.262362 0.685851 0.139010 -1.466499 0.041527 -0.118775 -0.066035 -0.106765 0.140701 0.168970 -0.348228 1.081145 -0.984100 0.114022 -0.127949 0.141932 -0.173275 0.137504 0.148975 -0.083758 -0.322069 -0.203912 -0.188813 -0.293583 -0.214250 0.140976 0.251525 0.186838 1.055520 -0.902927 -0.172212 0.126487 0.147964 0.391190 -0.00000 -0.8682 1.4486 -2.4523 2.9776 -179.4060 -148.1117 -155.7858 -2.9312 7.3065 6.5955 -18.3048 12.9895 5.3154 -2.9312 7.3065 6.5955 -26.7190 26.7788 5.0352 -65.6875 25.2463 -25.7817 -17.7522 -30.5229 -9.1580 -19.5914 -12441.8608 -3922.6290 -902.8600 306.0440 99.8545 -125.0512 22.6870 -86.1924 11.9334 -2829.7661 -2120.6440 -909.1533 111.7506 -12.8622 34.9363 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS MLEIFERM 2023-02-06T00:00:00.000 0 Electronic spectrum CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1490.2877969 RMSD=7.432e-09 PG=C01 [X(C19H11F5N2O2)] 0 -2.4436644201 0.2194454105 1.0982027292 0 -2.4921369313 -0.4751063016 0.2714095083 0 -3.5413664847 -1.3806580712 0.1531486384 0 -4.5920799913 -1.444489787 1.2288951169 0 -3.6046714699 -2.2696836055 -0.9217890479 0 -2.6050013368 -2.2460930046 -1.8882851378 0 -1.5510293447 -1.3386772024 -1.7884947489 0 -0.7633430326 -1.3008743862 -2.5304143615 0 -1.5116959052 -0.4653118505 -0.7120426711 0 -0.3979763278 0.3664707467 -0.5976124419 0 -4.7080124266 -0.2799666162 1.9048279908 0 -4.3076459786 -2.4021949187 2.1486128442 0 -5.8128716586 -1.7422819058 0.7281612341 0 -2.6457005176 -2.9319940458 -2.7256473008 0 1.2901373526 4.5163734646 -0.1347908839 0 0.4330586559 3.8905672555 -0.350262459 0 0.6163824383 2.5067931994 -0.3161022773 0 -0.5313624761 1.734658196 -0.6021833448 0 -1.7170521553 2.2317895156 -0.8887579356 0 -1.8587734635 3.561851405 -0.9115932359 0 -2.8518447865 3.9281021119 -1.151900309 0 -0.8114058012 4.4351376472 -0.6489236746 0 -0.9642193504 5.5063166393 -0.676592283 0 -4.4306436914 -2.9649191225 -0.9994820279 0 2.0090596969 2.0241515828 0.0205077942 0 2.8918853256 2.8334173009 0.2698214308 0 2.2036398207 0.6686980282 0.0212198297 0 6.7042693653 -2.4040042425 1.0215678553 0 5.6223173704 -1.6262829192 0.7829590682 0 5.7341076888 -0.251129063 0.8894431866 0 6.6840649756 0.1894233371 1.1624353663 0 4.6197758012 0.5495049524 0.6439864573 0 4.6887493197 1.6226661498 0.7217241526 0 3.3916852266 -0.0266344379 0.2906174477 0 3.3431403852 -1.4241043198 0.1987284127 0 2.1575681226 -1.9966368805 -0.1450090631 0 4.4285257939 -2.2427178085 0.4364210991 0 4.3436749422 -3.3174994202 0.3542335362 0 1.3968223432 0.0969264379 -0.19854575 Gaussian 16 6-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C19H11F5N2O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 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 0 383.2075159999998 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;17;18;20;22;25;29;30;32;34;35;37;11;12;13;28;36;19;27;10;26;1;8;14;15;21;23;24;31;33;38;39/rA:39nH0C0C0C0C0C0C0H0C0O0F0F0F0H0H0C0C0C0N0C0H0C0H0H0C0O0N0F0C0C0H0C0H0C0C0F0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4437,.2194,1.0982;-2.4921,-.4751,.2714;-3.5414,-1.3807,.1531;-4.5921,-1.4445,1.2289;-3.6047,-2.2697,-.9218;-2.605,-2.2461,-1.8883;-1.551,-1.3387,-1.7885;-.7633,-1.3009,-2.5304;-1.5117,-.4653,-.712;-.398,.3665,-.5976;-4.708,-.28,1.9048;-4.3076,-2.4022,2.1486;-5.8129,-1.7423,.7282;-2.6457,-2.932,-2.7256;1.2901,4.5164,-.1348;.4331,3.8906,-.3503;.6164,2.5068,-.3161;-.5314,1.7347,-.6022;-1.7171,2.2318,-.8888;-1.8588,3.5619,-.9116;-2.8518,3.9281,-1.1519;-.8114,4.4351,-.6489;-.9642,5.5063,-.6766;-4.4306,-2.9649,-.9995;2.0091,2.0242,.0205;2.8919,2.8334,.2698;2.2036,.6687,.0212;6.7043,-2.404,1.0216;5.6223,-1.6263,.783;5.7341,-.2511,.8894;6.6841,.1894,1.1624;4.6198,.5495,.644;4.6887,1.6227,.7217;3.3917,-.0266,.2906;3.3431,-1.4241,.1987;2.1576,-1.9966,-.145;4.4285,-2.2427,.4364;4.3437,-3.3175,.3542;1.3968,.0969,-.1985; oldchk=/home/mleiferm/archivo/herbicides/group12/diflufenican/gaussian/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1 12 12 12 12 12 12 1 12 16 19 19 19 1 1 12 12 12 14 12 1 12 1 1 12 16 14 19 12 12 1 12 1 12 12 19 12 1 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 15.9949146 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 14.0030740 18.9984033 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 18.9984033 12.0000000 1.0078250 1.0078250 1 0 0 0 0 0 0 1 0 0 1 1 1 1 1 0 0 0 2 0 1 0 1 1 0 0 2 1 0 0 1 0 1 0 0 1 0 1 1 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 5.6000000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 5.6000000 4.5500000 6.7500000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 6.7500000 3.6000000 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 1359 A 1191 A 1191 1745 1359 100 100 2512.0091998598 39 39 39 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 -0.0383823527 0.000000 1.080897 0.000000 2.158335 1.391004 0.000000 2.720561 2.503247 1.505093 0.000000 3.409409 2.425276 1.396376 2.506265 0.000000 3.876083 2.795248 2.406909 3.782573 1.390687 0.000000 3.399642 2.423766 2.780860 4.285304 2.415657 1.394352 0.000000 4.278050 3.394236 3.863326 5.367705 3.405791 2.167366 1.082739 0.000000 2.148126 1.388718 2.388719 3.770251 2.771335 2.397925 1.386746 2.136509 0.000000 2.661249 2.418462 3.673827 4.919981 4.163808 3.655446 2.378079 2.578615 1.394750 0.000000 2.455062 2.759754 2.375072 1.351458 3.628512 4.761934 4.972730 6.022794 4.135070 5.025585 0.000000 3.383901 3.245556 2.369092 1.357933 3.152634 4.384052 4.922481 5.972293 4.444345 5.522027 2.173379 0.000000 3.916231 3.583523 2.370896 1.352681 2.806535 4.170138 4.965859 6.025852 4.712213 5.960336 2.177986 2.172297 0.000000 4.959256 3.878431 3.390623 4.651824 2.147600 1.083186 2.148306 2.498387 3.380102 4.523347 5.720811 5.176984 4.834789 0.000000 5.824529 6.275784 7.628979 8.484811 8.404111 7.998612 6.714803 6.617867 5.744622 4.503957 7.946240 9.187802 9.506219 8.813713 0.000000 4.883720 5.291725 6.620823 7.497239 7.387733 7.018114 5.774956 5.756345 4.783998 3.629195 6.993525 8.265441 8.479601 7.852933 1.082887 0.000000 4.073832 4.347389 5.711335 6.717718 6.403037 5.953066 4.653306 4.615751 3.676805 2.385194 6.406851 7.376926 7.776917 6.784357 2.127259 1.396283 0.000000 2.973900 3.080724 4.397254 5.472591 5.057878 4.669092 3.448543 3.603658 2.411014 1.374682 5.271454 6.240252 6.461677 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0.2426072 0.0918818 0.0732197 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= 1191 RedAO= T EigKep= 1.03D-06 NBF= 1191 NBsUse= 1185 1.00D-06 EigRej= 8.97D-07 NBFU= 1185 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= 1273 1273 1273 1273 1273 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1490.29134671815 -1490.33997520092 -0.048628482769 -1490.38866906804 -0.048693867117 -1490.38939454023 -0.000725472194 -1490.38948905383 -0.000094513599 -1490.38949997260 -0.000010918769 -1490.38950206104 -0.000002088440 -1490.38950216975 -0.000000108710 -1490.38950220393 -0.000000034175 -1490.38950220471 -0.000000000784 -1490.38950220462 0.000000000089 -1490.38950220471 -0.000000000089 -1490.38950220 12 1.484439472895e+03 -8.522129237260e+03 3.035329444653e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320904242 LenY= 11319056002 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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0.80758 0.80955 0.81581 0.82344 0.83103 0.83512 0.83789 0.84522 0.85126 0.85523 0.86137 0.86734 0.87050 0.87663 0.88081 0.88672 0.89017 0.89613 0.90213 0.90821 0.91130 0.91829 0.92415 0.93207 0.93398 0.94052 0.95105 0.95746 0.96399 0.96793 0.97590 0.98645 0.98910 0.99398 0.99849 1.00057 1.00403 1.01004 1.01730 1.03772 1.04724 1.05082 1.05352 1.05964 1.06750 1.07811 1.08028 1.08373 1.08601 1.08917 1.09444 1.10467 1.10788 1.11452 1.11924 1.12236 1.12838 1.13389 1.13647 1.14032 1.14226 1.14884 1.15567 1.16351 1.16635 1.16973 1.17293 1.17970 1.18374 1.18963 1.19167 1.19550 1.20047 1.20330 1.20654 1.21286 1.21500 1.21879 1.21975 1.22493 1.22527 1.22668 1.23211 1.23478 1.23954 1.24444 1.25120 1.25423 1.25536 1.25900 1.26424 1.26861 1.27093 1.27500 1.27962 1.28123 1.28684 1.29215 1.29446 1.29693 1.30755 1.30973 1.31526 1.31608 1.32184 1.32540 1.32946 1.33216 1.33770 1.34197 1.34557 1.35136 1.35240 1.35575 1.36058 1.36559 1.36795 1.37310 1.37577 1.37943 1.38492 1.38837 1.39318 1.39748 1.40253 1.40484 1.40594 1.40899 1.41512 1.41594 1.42406 1.42752 1.42976 1.43114 1.43452 1.44115 1.44590 1.44896 1.45116 1.45758 1.46126 1.46295 1.47026 1.48025 1.48074 1.48157 1.48429 1.49076 1.49276 1.49677 1.49972 1.50923 1.51004 1.51644 1.52224 1.52480 1.52910 1.53250 1.53808 1.53947 1.54566 1.55262 1.55954 1.56326 1.56525 1.57693 1.58207 1.59001 1.59328 1.59967 1.60465 1.61093 1.61673 1.62305 1.62965 1.63550 1.63952 1.64800 1.65737 1.66238 1.67127 1.67795 1.68653 1.69208 1.70551 1.70858 1.71149 1.71760 1.73388 1.73616 1.74046 1.74645 1.75099 1.75856 1.76242 1.76809 1.77402 1.79047 1.80214 1.81026 1.81646 1.82856 1.82978 1.84728 1.84986 1.86189 1.86493 1.87886 1.88490 1.89144 1.89593 1.90308 1.90697 1.91545 1.91892 1.93446 1.94436 1.95564 1.96033 1.96881 1.97285 1.97557 1.98135 1.98878 1.99049 2.00609 2.01063 2.01412 2.03168 2.03545 2.03913 2.04948 2.06793 2.07021 2.07856 2.08714 2.09012 2.09309 2.09730 2.12157 2.12286 2.13664 2.14070 2.16476 2.17786 2.17879 2.18901 2.19837 2.20322 2.20925 2.22467 2.22966 2.23423 2.24637 2.25434 2.27540 2.29117 2.29775 2.31917 2.32858 2.33354 2.34946 2.35350 2.36396 2.36627 2.39233 2.40133 2.40480 2.41799 2.42744 2.43415 2.43733 2.44880 2.45748 2.46938 2.48213 2.49569 2.51544 2.52048 2.52638 2.53194 2.54475 2.55808 2.56465 2.58105 2.58931 2.61474 2.62087 2.62376 2.62958 2.65199 2.65773 2.66715 2.68360 2.68758 2.69010 2.69481 2.71215 2.71935 2.73786 2.74154 2.75037 2.75878 2.76527 2.77044 2.77314 2.78282 2.78732 2.79792 2.80354 2.81059 2.81107 2.81548 2.81990 2.82364 2.83598 2.84796 2.85067 2.85423 2.86060 2.86999 2.87357 2.87587 2.88283 2.88671 2.89204 2.89219 2.90142 2.90604 2.91153 2.91922 2.93137 2.93482 2.94083 2.94313 2.95855 2.96156 2.96493 2.97521 2.98796 2.99544 3.00587 3.02131 3.03257 3.04157 3.04363 3.05343 3.06453 3.07762 3.08944 3.09003 3.09150 3.09703 3.10887 3.11631 3.13479 3.15204 3.16493 3.16934 3.17934 3.18632 3.19590 3.19803 3.20678 3.21245 3.21421 3.22156 3.22432 3.22869 3.23582 3.25073 3.25196 3.26171 3.26837 3.27791 3.28826 3.29436 3.29501 3.30763 3.31693 3.32448 3.33179 3.34304 3.34935 3.35389 3.36308 3.36718 3.37080 3.38158 3.38571 3.39454 3.39954 3.40347 3.40701 3.41099 3.42016 3.42810 3.43976 3.44209 3.45251 3.46059 3.47131 3.47679 3.48609 3.49511 3.49864 3.50935 3.53407 3.54166 3.55256 3.55381 3.56890 3.57935 3.58347 3.58972 3.60291 3.61321 3.61547 3.62375 3.63215 3.63878 3.65009 3.65744 3.66241 3.66494 3.67384 3.67921 3.68664 3.69872 3.71312 3.71696 3.72248 3.73116 3.75346 3.75657 3.76383 3.77056 3.78375 3.79422 3.79866 3.80819 3.81546 3.82144 3.83583 3.85246 3.87215 3.88106 3.90244 3.91419 3.91690 3.93559 3.94346 3.96460 3.97887 4.00826 4.02016 4.03809 4.05448 4.06491 4.07750 4.09106 4.10715 4.11853 4.12411 4.13160 4.14705 4.15407 4.16678 4.17352 4.18290 4.19336 4.19963 4.21714 4.21852 4.23565 4.24672 4.25134 4.25728 4.27844 4.27917 4.28619 4.29732 4.30839 4.31609 4.31825 4.32350 4.32991 4.33523 4.34043 4.35422 4.36285 4.37248 4.37810 4.38795 4.39521 4.39807 4.40856 4.42102 4.42401 4.43979 4.45263 4.45915 4.47202 4.47318 4.48183 4.48570 4.49313 4.52027 4.52597 4.54149 4.55233 4.57062 4.57798 4.60876 4.62006 4.63351 4.64684 4.65445 4.65733 4.66087 4.66906 4.68516 4.69177 4.69824 4.70038 4.70086 4.70494 4.70686 4.71432 4.72220 4.73371 4.73928 4.74221 4.75699 4.76358 4.76604 4.77218 4.77859 4.79462 4.80484 4.81978 4.82682 4.83324 4.85963 4.87282 4.88907 4.91012 4.92098 4.92471 4.93182 4.94207 4.96505 4.97385 4.98536 4.99241 4.99935 5.00553 5.06058 5.08954 5.11668 5.14653 5.15520 5.16447 5.17303 5.18944 5.19209 5.21990 5.24899 5.26060 5.29609 5.31999 5.33997 5.35758 5.36710 5.41329 5.42019 5.43341 5.48392 5.53388 5.55319 5.60937 5.62626 5.64832 5.68798 5.70502 5.73793 5.75617 5.77860 5.82229 5.84204 5.86258 5.87690 5.91182 5.93362 5.93505 5.96602 5.98236 6.01467 6.04861 6.09185 6.11817 6.12324 6.22284 6.29896 6.31950 6.40538 6.43632 6.44527 6.44556 6.46967 6.47559 6.48338 6.51845 6.52466 6.52702 6.53478 6.58754 6.59128 6.59799 6.60866 6.60904 6.61374 6.62161 6.62429 6.63677 6.64249 6.65937 6.67016 6.67835 6.71818 6.71973 6.72185 6.73053 6.73472 6.74245 6.75373 6.76033 6.77036 6.78469 6.81760 6.83091 6.83365 6.84457 6.84846 6.86690 6.87330 6.89823 6.90588 6.91114 6.92408 6.92483 6.95670 7.05104 7.06135 7.07545 7.07908 7.09042 7.09206 7.09616 7.12636 7.13556 7.14601 7.15069 7.16638 7.17211 7.22159 7.23065 7.23931 7.25377 7.26553 7.27108 7.28751 7.30648 7.30898 7.31488 7.31727 7.32141 7.33163 7.33585 7.34233 7.34892 7.36420 7.36646 7.36863 7.39473 7.39888 7.42933 7.44321 7.44732 7.44864 7.45751 7.46327 7.46464 7.47313 7.48462 7.51055 7.52522 7.54961 7.57047 7.57983 7.58254 7.60282 7.60496 7.60741 7.61372 7.62966 7.65058 7.68104 7.68705 7.69835 7.71448 7.71697 7.72246 7.72380 7.75176 7.75624 7.82355 7.84090 7.84774 7.90034 7.90557 7.94000 7.94363 7.95092 7.95577 7.98039 8.00858 8.01265 8.02197 8.07861 8.09759 8.10315 8.12054 8.14620 8.17211 8.18795 8.23292 8.25863 8.27204 8.28115 8.29472 8.32061 8.36037 8.39194 8.40898 8.42500 8.44323 8.47812 8.52942 8.61967 8.79862 8.86236 8.87229 8.94941 8.98249 9.09224 9.12050 9.36202 9.38100 10.34751 10.42706 10.55082 10.60508 10.70339 10.85643 11.16575 11.27239 11.38699 11.48718 14.40563 14.44892 14.52264 14.58669 14.61335 14.67492 14.87889 15.04696 15.10828 15.12392 19.28642 19.29497 19.31389 19.31424 19.32415 19.34116 19.34487 19.34992 19.35424 19.36626 19.36765 19.37045 19.37305 19.38946 19.39937 19.44821 19.45492 19.46174 19.47731 19.49667 19.62096 19.73617 19.75568 19.84869 19.86118 24.03952 24.12993 24.33213 24.41590 24.93341 24.95426 24.95898 24.99459 25.00407 25.12738 25.20221 25.36196 25.37620 25.39058 25.40476 25.42870 25.65864 25.79898 25.80014 36.15234 36.37118 50.28994 50.46820 66.96017 67.01479 67.03125 67.03585 67.04926 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 H C C C C C C H C O F F F H H C C C N C H C H H C O N F C C H C H C C F C H H 0.155375 -0.475760 0.582609 1.513342 -0.464907 0.020020 -0.298487 0.157042 0.366660 -0.664162 -0.516340 -0.442767 -0.492755 0.140565 0.177353 0.227117 0.878700 0.119218 -0.925893 0.110419 0.146613 -0.189414 0.139809 0.145042 0.463684 -0.824954 -1.020535 -0.530636 0.293797 -0.124712 0.149416 0.368743 0.192252 0.753061 -0.014440 -0.584526 -0.136022 0.160184 0.445290 -0.00000 -0.9027 1.2588 -2.3689 2.8304 -177.6827 -147.8480 -155.1961 -3.2706 6.8741 6.2688 -17.4405 12.3943 5.0462 -3.2706 6.8741 6.2688 -28.1428 21.8062 6.4836 -63.6030 20.6564 -24.1547 -17.8418 -30.2600 -8.1096 -19.0306 -12319.2502 -3929.4033 -901.4618 278.4643 89.6091 -123.1234 18.2318 -90.5612 9.2217 -2805.7716 -2110.2421 -905.7187 105.1177 -15.5699 33.8858 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS MLEIFERM 2023-02-06T00:00:00.000 0 Single Point CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1490.3895022 RMSD=4.679e-09 Dipole=-0.3554969,0.3226139,-1.0047567 Quadrupole=-12.9199381,10.3380601,2.581878,-2.7657855,5.0168378,3.7766759 PG=C01 [X(C19H11F5N2O2)] 0 -2.4436644201 0.2194454105 1.0982027292 0 -2.4921369313 -0.4751063016 0.2714095083 0 -3.5413664847 -1.3806580712 0.1531486384 0 -4.5920799913 -1.444489787 1.2288951169 0 -3.6046714699 -2.2696836055 -0.9217890479 0 -2.6050013368 -2.2460930046 -1.8882851378 0 -1.5510293447 -1.3386772024 -1.7884947489 0 -0.7633430326 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