Gaussian 16 GINC-CIBELES2-325 PAULAPLA Optimization mefentrifluconazole CONF97 gas EM64L-G16RevC.01 1-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 102 102 692 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(C18H15ClF3N3O2)] C1[X(C18H15ClF3N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 382.65970959999976 0 1 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2616351/Gau-12721.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2616351/" chk=/home/paulapla/almacen/ADAMA/censo_results/mefentrifluconazole/gas/CONF97/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 mefentrifluconazole CONF97 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 19 19 19 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 5 5 6 6 7 7 7 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 20 21 22 22 23 23 24 24 25 25 26 26 27 19 19 19 10 35 18 22 8 12 20 21 20 21 11 12 13 14 15 28 29 30 31 32 16 19 17 33 18 34 18 36 37 38 23 24 25 39 26 40 27 41 27 42 1.7269 1.3444 1.3279 1.3358 1.3947 0.9691 1.3595 1.3648 1.3366 1.4447 1.3372 1.3132 1.3101 1.3447 1.5301 1.5485 1.5369 1.4088 1.393 1.0901 1.0887 1.0903 1.09 1.0892 1.3917 1.5192 1.3822 1.0802 1.384 1.0798 1.3825 1.082 1.0792 1.0785 1.3858 1.3889 1.3855 1.0816 1.3846 1.0822 1.3849 1.0808 1.3862 1.0808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 10 18 8 8 12 7 20 5 5 5 11 11 12 10 10 14 7 7 7 10 10 28 10 10 10 30 30 31 11 11 16 11 11 17 14 14 18 15 15 18 6 6 16 2 2 2 3 3 4 7 7 9 8 8 9 6 6 23 22 22 25 22 22 26 23 23 27 24 24 27 1 1 25 5 6 7 7 7 8 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 35 22 12 20 20 21 21 11 12 13 12 13 13 14 15 15 10 28 29 28 29 29 30 31 32 31 32 32 16 19 19 17 33 33 18 34 34 18 36 36 16 17 17 3 4 14 4 14 14 9 37 37 9 38 38 23 24 24 25 39 39 26 40 40 27 41 41 27 42 42 25 26 26 108.7626 119.9324 120.6512 109.2862 130.0343 103.0302 102.7688 107.9851 112.1011 108.4633 106.5488 112.3493 109.4284 125.6857 117.4115 116.8602 112.2184 107.2743 109.0409 109.8606 110.5572 107.7359 114.0587 109.5226 110.2854 106.8762 108.4245 107.4179 119.5683 125.7082 114.7138 123.6772 119.3724 116.9495 121.739 120.8329 117.4256 118.5406 119.9785 121.4804 116.8897 123.4967 119.5551 105.8879 105.0018 110.3957 108.987 112.832 113.1986 110.3986 123.106 126.4938 114.5143 121.8933 123.5919 117.6514 122.033 120.2527 119.9726 119.7037 120.3216 119.7497 120.6063 119.6425 119.6951 120.0767 120.227 119.8609 119.9658 120.1706 119.8055 119.7297 120.4646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 35 35 35 22 22 18 18 12 20 8 8 8 20 20 20 8 8 12 12 7 7 21 21 20 20 5 5 12 12 13 13 5 5 5 11 11 11 13 13 13 5 5 5 11 11 11 12 12 12 10 10 15 15 10 10 14 14 11 11 19 19 11 11 11 16 16 16 11 11 33 33 14 14 34 34 15 15 36 36 6 6 24 24 6 6 23 23 22 22 39 39 22 22 40 40 23 23 41 41 24 24 42 42 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 10 10 10 18 18 22 22 8 8 12 12 12 12 12 12 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 11 12 13 16 17 23 24 21 21 10 28 29 10 28 29 9 37 9 37 9 38 7 37 8 38 14 15 14 15 14 15 7 28 29 7 28 29 7 28 29 30 31 32 30 31 32 30 31 32 16 19 16 19 17 33 17 33 18 34 18 34 2 3 4 2 3 4 18 36 18 36 6 17 6 17 6 16 6 16 25 39 25 39 26 40 26 40 27 41 27 41 27 42 27 42 1 26 1 26 1 25 1 25 -158.4909 -41.4233 79.5123 -148.1125 34.6865 -135.924 46.9554 178.3572 0.1064 -55.1842 -175.9372 67.6516 122.6593 1.9063 -114.5049 -0.3668 -179.9307 -178.4013 2.0348 0.1857 179.9172 0.4454 179.991 -0.3982 179.8755 32.032 -150.423 -88.5737 88.9714 151.6014 -30.8535 66.0476 -174.7042 -55.9282 -176.027 -56.7788 61.9972 -54.329 64.9192 -176.3049 -169.6907 -49.9806 68.0311 71.019 -169.271 -51.2592 -47.1176 72.5925 -169.3957 -179.7078 -0.9015 2.7351 -178.4587 -179.3878 0.972 -1.6228 178.7371 -1.8434 178.7488 179.2237 -0.1841 165.2297 -76.5127 47.8552 -15.9133 102.3443 -133.2878 -0.5028 179.7676 179.1454 -0.5842 -177.6653 -0.3485 1.7619 179.0786 178.6361 1.5059 -1.6386 -178.7687 -177.0559 2.4158 0.1182 179.5899 177.4686 -2.0917 0.4214 -179.1389 -0.6413 179.7627 179.8903 0.2943 -0.4342 -179.835 179.1304 -0.2704 -179.5482 0.6299 0.0471 -179.7747 -179.9129 -0.091 -0.5134 179.3086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 719 A 692 A 1109 719 2576.4545196838 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 692 RedAO= T EigKep= 1.08D-06 NBF= 692 NBsUse= 689 1.00D-06 EigRej= 8.00D-07 NBFU= 689 Berny optimization. local minimum Step number 24 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00265 0.00308 0.00563 0.00641 0.00935 0.01232 0.01498 0.01706 0.02228 0.02238 0.02242 0.02249 0.02253 0.02266 0.02278 0.02279 0.02281 0.02282 0.02284 0.02286 0.02290 0.02308 0.02317 0.02494 0.02574 0.02626 0.02784 0.04352 0.04656 0.04885 0.05322 0.05441 0.05640 0.05838 0.06380 0.07413 0.08197 0.09548 0.10997 0.12267 0.12988 0.14941 0.15684 0.15942 0.15977 0.15996 0.15999 0.16002 0.16007 0.16021 0.16041 0.16082 0.16303 0.16822 0.17262 0.19326 0.21265 0.22017 0.22358 0.23073 0.23345 0.23764 0.24036 0.24343 0.24586 0.24713 0.25001 0.25054 0.25673 0.26407 0.26835 0.27243 0.28666 0.29691 0.29914 0.31029 0.31676 0.33392 0.34646 0.34807 0.34876 0.34962 0.35099 0.35739 0.35811 0.35819 0.35891 0.35899 0.35906 0.36109 0.36234 0.36450 0.37637 0.40614 0.41473 0.43345 0.43519 0.43646 0.44152 0.47238 0.47722 0.47746 0.48026 0.48072 0.48593 0.48827 0.49311 0.51337 0.52254 0.53713 0.53789 0.54890 0.55292 0.57385 0.58686 0.59984 0.60990 0.66178 0.74656 -4.03039454e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 3.32251 2.57525 2.53862 2.55673 2.67998 1.83590 2.59880 2.61655 2.56851 2.75415 2.54856 2.50402 2.49904 2.56625 2.90551 2.94433 2.91209 2.67845 2.64453 2.06109 2.05542 2.06483 2.06136 2.06036 2.63802 2.88507 2.62715 2.04241 2.62670 2.04133 2.62375 2.04504 2.03957 2.03915 2.62752 2.63398 2.63256 2.04617 2.62919 2.04667 2.62934 2.04512 2.63261 2.04526 1.89431 2.09130 2.10309 1.90512 2.27298 1.79438 1.79502 1.87793 1.94287 1.88308 1.87370 1.97384 1.91306 2.18358 2.06262 2.03658 1.95607 1.87247 1.89848 1.91525 1.91634 1.90415 1.98079 1.89275 1.91364 1.88057 1.90716 1.88644 2.09468 2.18994 1.99830 2.15502 2.08244 2.04570 2.11840 2.10697 2.05778 2.07158 2.10192 2.10964 2.02898 2.16365 2.08933 1.84540 1.83058 1.93151 1.89159 1.97331 1.98120 1.92896 2.14527 2.20894 2.00126 2.12490 2.15702 2.05489 2.11793 2.10841 2.08965 2.08074 2.11278 2.08750 2.09209 2.10359 2.08310 2.10379 2.09629 2.08461 2.10299 2.09553 2.08598 2.08417 2.11303 -2.72487 -0.67642 1.42327 -2.73714 0.45791 -2.23560 0.97264 3.08546 0.00504 -1.01363 -3.11708 1.10860 2.05225 -0.05120 -2.10871 -0.00901 3.14002 -3.08155 0.06748 0.00039 3.13809 0.00859 -3.14078 -0.00559 3.13997 0.61749 -2.55552 -1.47542 1.63475 2.69536 -0.47765 1.14624 -3.05850 -0.96570 -3.08593 -1.00748 1.08532 -0.93566 1.14278 -3.04760 -2.99798 -0.90892 1.14724 1.21031 -2.98382 -0.92766 -0.87966 1.20940 -3.01763 -3.13229 -0.01677 0.04029 -3.12737 -3.13665 0.01231 -0.02382 3.12514 -0.02537 3.12649 3.13956 0.00823 2.84976 -1.36698 0.79699 -0.31663 1.74980 -2.36941 -0.00895 -3.14096 3.12542 -0.00659 -3.09919 -0.00864 0.03242 3.12297 3.11187 0.02548 -0.03935 -3.12574 -3.08011 0.05615 -0.00478 3.13149 3.08490 -0.05612 0.01198 -3.12904 -0.00530 3.13981 -3.14146 0.00365 -0.00898 -3.13956 3.13204 0.00146 -3.13488 0.00826 0.00322 -3.13684 -3.14113 -0.00108 -0.01050 3.12955 -0.00003 -0.00000 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -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 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-0.00009 -0.00013 -0.00008 -0.00000 -0.00001 -0.00001 -0.00003 -0.00005 -0.00004 0.00002 0.00001 0.00002 0.00003 -0.00007 -0.00002 -0.00012 -0.00001 0.00000 0.00004 0.00005 -0.00002 -0.00004 0.00007 0.00005 -0.00004 -0.00005 0.00000 -0.00013 -0.00015 -0.00010 -0.00002 -0.00002 -0.00003 -0.00003 0.00006 0.00004 0.00007 0.00006 -0.00004 -0.00002 -0.00004 -0.00003 0.00006 0.00005 0.00000 -0.00000 -0.00005 -0.00007 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00009 0.00002 0.00002 -0.00001 -0.00004 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00003 0.00002 0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00004 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00002 -0.00000 -0.00002 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00000 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00005 -0.00004 -0.00001 -0.00000 0.00003 0.00002 0.00002 0.00002 0.00008 -0.00002 -0.00003 0.00001 -0.00005 0.00000 0.00000 -0.00000 -0.00002 0.00000 -0.00001 -0.00003 0.00007 -0.00001 -0.00006 -0.00007 0.00006 0.00006 0.00000 0.00002 0.00003 -0.00007 0.00003 -0.00002 -0.00001 0.00003 -0.00003 -0.00001 0.00004 0.00001 0.00003 -0.00004 0.00001 -0.00003 0.00001 -0.00004 -0.00003 -0.00002 -0.00001 0.00007 0.00002 -0.00001 -0.00002 0.00004 -0.00003 0.00002 0.00001 0.00003 -0.00001 -0.00001 -0.00000 0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00002 -0.00000 0.00002 0.00003 -0.00004 0.00052 0.00054 0.00051 0.00019 0.00024 -0.00010 -0.00007 0.00018 -0.00007 -0.00024 -0.00019 -0.00017 0.00007 0.00012 0.00013 0.00009 0.00000 -0.00019 -0.00027 0.00003 0.00003 -0.00006 0.00002 0.00002 0.00002 0.00005 0.00013 -0.00005 0.00004 0.00003 0.00012 -0.00018 -0.00021 -0.00019 -0.00013 -0.00016 -0.00014 -0.00017 -0.00020 -0.00018 -0.00017 -0.00018 -0.00017 -0.00017 -0.00019 -0.00017 -0.00011 -0.00012 -0.00011 0.00011 0.00008 0.00003 -0.00000 -0.00006 -0.00005 0.00001 0.00002 -0.00004 -0.00006 -0.00001 -0.00003 -0.00016 -0.00018 -0.00012 -0.00019 -0.00021 -0.00015 -0.00005 -0.00002 -0.00005 -0.00003 0.00005 0.00000 0.00007 0.00003 -0.00001 0.00004 -0.00003 0.00002 0.00003 0.00002 -0.00000 -0.00001 -0.00003 -0.00005 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 3.32242 2.57527 2.53865 2.55673 2.67995 1.83591 2.59880 2.61653 2.56849 2.75415 2.54859 2.50404 2.49905 2.56625 2.90554 2.94432 2.91211 2.67841 2.64455 2.06109 2.05541 2.06483 2.06136 2.06036 2.63801 2.88507 2.62713 2.04241 2.62668 2.04133 2.62376 2.04504 2.03957 2.03914 2.62750 2.63399 2.63254 2.04617 2.62916 2.04667 2.62934 2.04513 2.63262 2.04527 1.89436 2.09126 2.10308 1.90512 2.27301 1.79440 1.79504 1.87794 1.94296 1.88305 1.87367 1.97385 1.91301 2.18358 2.06263 2.03658 1.95605 1.87247 1.89846 1.91522 1.91641 1.90414 1.98073 1.89269 1.91369 1.88063 1.90716 1.88646 2.09471 2.18987 1.99833 2.15500 2.08244 2.04573 2.11837 2.10696 2.05782 2.07159 2.10195 2.10960 2.02899 2.16363 2.08934 1.84536 1.83055 1.93149 1.89158 1.97338 1.98123 1.92894 2.14524 2.20897 2.00123 2.12491 2.15703 2.05492 2.11791 2.10840 2.08964 2.08077 2.11276 2.08751 2.09209 2.10359 2.08313 2.10377 2.09627 2.08462 2.10298 2.09553 2.08600 2.08420 2.11299 -2.72435 -0.67587 1.42378 -2.73695 0.45815 -2.23570 0.97257 3.08564 0.00498 -1.01386 -3.11727 1.10842 2.05232 -0.05109 -2.10858 -0.00892 3.14002 -3.08174 0.06721 0.00042 3.13813 0.00853 -3.14075 -0.00557 3.13998 0.61753 -2.55539 -1.47547 1.63479 2.69539 -0.47754 1.14606 -3.05870 -0.96589 -3.08605 -1.00764 1.08517 -0.93583 1.14259 -3.04779 -2.99815 -0.90910 1.14707 1.21013 -2.98401 -0.92783 -0.87977 1.20928 -3.01773 -3.13218 -0.01669 0.04032 -3.12737 -3.13672 0.01226 -0.02381 3.12516 -0.02541 3.12643 3.13955 0.00820 2.84961 -1.36716 0.79687 -0.31683 1.74959 -2.36956 -0.00899 -3.14098 3.12536 -0.00663 -3.09913 -0.00863 0.03250 3.12300 3.11186 0.02552 -0.03938 -3.12572 -3.08008 0.05617 -0.00478 3.13147 3.08487 -0.05617 0.01199 -3.12906 -0.00530 3.13981 -3.14146 0.00366 -0.00899 -3.13956 3.13205 0.00148 -3.13487 0.00826 0.00321 -3.13684 -3.14113 -0.00107 -0.01051 3.12955 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.001149 0.000266 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.857727e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 5 5 6 6 7 7 7 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 20 21 22 22 23 23 24 24 25 25 26 26 27 19 19 19 10 35 18 22 8 12 20 21 20 21 11 12 13 14 15 28 29 30 31 32 16 19 17 33 18 34 18 36 37 38 23 24 25 39 26 40 27 41 27 42 1.7582 1.3628 1.3434 1.353 1.4182 0.9715 1.3752 1.3846 1.3592 1.4574 1.3486 1.3251 1.3224 1.358 1.5375 1.5581 1.541 1.4174 1.3994 1.0907 1.0877 1.0927 1.0908 1.0903 1.396 1.5267 1.3902 1.0808 1.39 1.0802 1.3884 1.0822 1.0793 1.0791 1.3904 1.3938 1.3931 1.0828 1.3913 1.083 1.3914 1.0822 1.3931 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 10 18 8 8 12 7 20 5 5 5 11 11 12 10 10 14 7 7 7 10 10 28 10 10 10 30 30 31 11 11 16 11 11 17 14 14 18 15 15 18 6 6 16 2 2 2 3 3 4 7 7 9 8 8 9 6 6 23 22 22 25 22 22 26 23 23 27 24 24 27 1 1 25 5 6 7 7 7 8 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 35 22 12 20 20 21 21 11 12 13 12 13 13 14 15 15 10 28 29 28 29 29 30 31 32 31 32 32 16 19 19 17 33 33 18 34 34 18 36 36 16 17 17 3 4 14 4 14 14 9 37 37 9 38 38 23 24 24 25 39 39 26 40 40 27 41 41 27 42 42 25 26 26 108.5361 119.8228 120.498 109.1553 130.2323 102.8104 102.847 107.5973 111.3185 107.8923 107.3552 113.0926 109.6103 125.1101 118.1797 116.6874 112.0748 107.2849 108.7747 109.7357 109.7982 109.0995 113.4909 108.4469 109.6433 107.7489 109.2721 108.0852 120.0164 125.4742 114.4943 123.4737 119.3152 117.2097 121.3752 120.7202 117.902 118.6927 120.4313 120.8737 116.2517 123.9683 119.7099 105.7336 104.8844 110.6676 108.3799 113.0622 113.5147 110.5211 122.9147 126.5627 114.6636 121.7476 123.5884 117.7366 121.3482 120.8032 119.728 119.2179 121.0534 119.6049 119.868 120.5271 119.3529 120.5383 120.1084 119.4393 120.4925 120.0652 119.5181 119.4143 121.0676 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 35 35 35 22 22 18 18 12 20 8 8 8 20 20 20 8 8 12 12 7 7 21 21 20 20 5 5 12 12 13 13 5 5 5 11 11 11 13 13 13 5 5 5 11 11 11 12 12 12 10 10 15 15 10 10 14 14 11 11 19 19 11 11 11 16 16 16 11 11 33 33 14 14 34 34 15 15 36 36 6 6 24 24 6 6 23 23 22 22 39 39 22 22 40 40 23 23 41 41 24 24 42 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 10 10 10 18 18 22 22 8 8 12 12 12 12 12 12 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 11 12 13 16 17 23 24 21 21 10 28 29 10 28 29 9 37 9 37 9 38 7 37 8 38 14 15 14 15 14 15 7 28 29 7 28 29 7 28 29 30 31 32 30 31 32 30 31 32 16 19 16 19 17 33 17 33 18 34 18 34 2 3 4 2 3 4 18 36 18 36 6 17 6 17 6 16 6 16 25 39 25 39 26 40 26 40 27 41 27 41 27 42 27 42 1 26 1 26 1 25 1 -156.1235 -38.7557 81.5474 -156.8267 26.2363 -128.0902 55.7279 176.784 0.2889 -58.0764 -178.5954 63.5179 117.5854 -2.9336 -120.8203 -0.5162 179.9099 -176.5598 3.8663 0.0222 179.7995 0.4922 -179.9532 -0.3205 179.9068 35.3793 -146.4207 -84.5356 93.6643 154.4326 -27.3675 65.6748 -175.2389 -55.3304 -176.8105 -57.7242 62.1842 -53.6096 65.4767 -174.6149 -171.7716 -52.0773 65.7318 69.3456 -170.9601 -53.151 -50.4006 69.2937 -172.8972 -179.4673 -0.961 2.3086 -179.1851 -179.7169 0.7056 -1.365 179.0575 -1.4534 179.1346 179.8833 0.4713 163.2795 -78.3224 45.664 -18.1418 100.2563 -135.7573 -0.5127 -179.9635 179.0731 -0.3777 -177.5703 -0.4949 1.8578 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0474878221 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.65970959999976 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0.000000 10.411873 1.362765 1.343382 1.352964 2.827242 4.796857 4.811370 4.931031 6.929630 3.187797 2.617521 3.691950 4.624879 1.526713 3.848904 2.459038 4.325118 3.770027 0.000000 12.976370 7.241026 6.629193 5.261721 4.246497 8.734164 1.348641 2.206632 1.322436 3.607389 4.864545 2.545975 3.580643 5.869527 5.389242 7.071004 6.677477 7.427937 6.117650 0.000000 14.283506 7.414539 6.412314 5.295442 4.081512 9.764558 2.098069 1.325068 1.357999 4.156578 5.631884 3.494478 4.222952 6.431397 6.492927 7.787974 7.841133 8.412571 6.255362 2.095618 0.000000 4.522817 6.030797 6.645250 7.077776 7.287266 1.384618 8.702613 9.516662 10.724805 6.581303 5.087830 7.300454 7.043655 4.791043 4.261739 3.595212 2.889761 2.387961 6.044219 9.524599 10.658274 0.000000 4.022105 7.011611 7.860248 8.072774 8.454082 2.375385 9.580310 10.498569 11.557397 7.637189 6.160733 8.176202 8.088043 5.893479 5.248592 4.682404 3.863688 3.482009 7.134248 10.304566 11.602960 1.390422 0.000000 4.021359 6.610970 6.813375 7.572793 7.345621 2.422401 9.009833 9.741191 10.965657 6.726157 5.327316 7.681698 6.961658 5.187180 4.446200 4.151868 3.219383 3.007583 6.456206 9.831550 10.855243 1.393844 2.420944 0.000000 2.727234 8.336941 9.049859 9.366125 9.533534 3.654318 10.651264 11.594095 12.551586 8.684125 7.255091 9.288206 8.954683 7.114034 6.213125 5.945747 4.853168 4.685084 8.403372 11.302697 12.654198 2.407281 1.393089 2.795039 0.000000 2.727255 8.000885 8.153561 8.934717 8.559700 3.683243 10.134133 10.906198 12.001256 7.887915 6.555829 8.849344 7.943870 6.536334 5.544522 5.534272 4.350855 4.339865 7.832341 10.865595 11.965070 2.407194 2.793273 1.391305 2.424317 0.000000 1.758197 8.758521 9.166389 9.736382 9.567658 4.147521 10.891277 11.767634 12.745304 8.782222 7.412621 9.578231 8.877289 7.376072 6.326590 6.287695 5.040791 5.016311 8.695723 11.549409 12.808758 2.764627 2.403524 2.404541 1.391385 1.393119 0.000000 10.649331 5.328526 5.172592 3.814849 3.386117 6.148123 2.063566 3.316941 3.924374 2.182855 2.699416 1.090683 2.809820 3.667140 3.086095 4.655597 4.217688 4.893048 4.324777 2.653124 4.148314 6.975295 7.714632 7.432288 8.779379 8.525389 9.133142 0.000000 11.435752 4.085769 3.986673 2.237899 2.686674 6.270745 2.080279 2.755544 4.187800 2.181432 2.736444 1.087683 3.476227 3.109775 3.765196 4.303217 4.804539 5.026829 3.126208 3.222077 3.899649 7.348102 8.199951 7.862947 9.407210 9.109200 9.802975 1.774540 0.000000 9.937619 6.528240 5.647349 5.230765 3.364765 6.487160 3.127416 3.973511 4.393073 2.216069 2.942622 2.744212 1.092661 4.352067 2.809576 5.278108 4.113365 5.192792 5.292869 3.460822 4.586283 6.951205 7.862083 6.922239 8.659242 7.807201 8.621804 2.588739 3.779744 0.000000 11.303150 6.529324 5.211775 4.950006 2.562559 7.510184 2.636773 2.867537 3.652100 2.151377 3.486835 2.820401 1.090826 4.694776 3.953482 5.883806 5.323555 6.152257 5.181914 3.164484 3.428687 8.124149 9.176676 8.019786 10.043703 8.990831 9.946903 3.270112 3.766049 1.763662 0.000000 9.734046 6.082337 4.750952 5.032739 2.688385 6.264101 3.954100 4.319332 5.347128 2.166352 2.759681 3.479469 1.090297 3.972574 2.899108 4.908793 4.111505 4.973560 4.793394 4.649769 5.111176 6.726557 7.857072 6.444657 8.637849 7.368179 8.407531 3.761054 4.313448 1.780185 1.765518 0.000000 8.028384 5.744335 5.308470 5.096353 3.928182 4.548068 4.453021 5.397329 6.151573 2.686635 2.146530 3.404620 2.476386 3.385036 1.080797 3.825421 2.115404 3.355002 4.749661 5.022380 6.278469 4.911303 5.795693 4.964556 6.605098 5.880849 6.629391 3.004934 4.101713 2.068629 3.535690 2.544783 0.000000 8.313515 2.219913 3.348594 3.759379 4.930107 2.519491 6.752500 7.208999 8.946261 4.774560 3.421488 5.368853 5.942851 2.157854 3.824915 1.080225 3.367890 2.122322 2.621599 7.912056 8.508928 3.846124 4.854514 4.491819 6.152896 5.869371 6.567664 5.539909 4.952261 6.319921 6.813239 5.875937 4.905098 0.000000 12.048843 4.740199 3.313084 2.946907 0.971516 7.249523 2.532929 2.035749 4.138538 1.957320 3.204616 2.475888 2.728371 3.716710 4.402319 5.101567 5.633825 5.916245 3.441220 3.762438 3.235139 8.206153 9.339243 8.296771 10.431537 9.503256 10.492455 3.515885 2.687766 3.662157 2.518782 3.215632 4.602556 5.747461 0.000000 5.815526 5.933764 6.081121 6.131348 5.708128 2.720688 6.609150 7.562407 8.450567 4.671577 3.428855 5.332861 4.816204 3.887024 2.151261 3.390208 1.082188 2.154280 5.406967 7.244202 8.557415 2.649263 3.404571 2.881101 4.175783 3.753241 4.308229 4.850425 5.687501 4.496361 5.902674 4.633422 2.432724 4.265999 6.539609 0.000000 12.598840 7.637003 7.218412 5.792979 4.908743 8.620514 2.136729 3.235083 2.148071 4.002972 5.044122 2.884661 3.871792 6.119055 5.316457 7.189670 6.517931 7.372037 6.569937 1.079296 3.152904 9.324570 9.987634 9.683729 10.931929 10.647211 11.226002 2.554247 3.603280 3.443340 3.662110 4.936400 4.839824 8.075434 4.582552 6.956603 0.000000 15.194061 8.025825 6.884759 5.914905 4.678728 10.646181 3.137763 2.103546 2.151724 4.995680 6.488313 4.477001 5.027639 7.211775 7.413961 8.594038 8.766944 9.291057 6.886432 3.137898 1.079072 11.558452 12.549715 11.706690 13.605479 12.824842 13.720354 5.199274 4.795704 5.486753 4.133016 5.808168 7.220557 9.264233 3.753023 9.508894 4.166028 0.000000 4.887864 6.875302 7.986591 7.957474 8.638165 2.579386 9.561043 10.518453 11.547759 7.792488 6.321191 8.143111 8.380953 5.963817 5.506873 4.746378 4.175945 3.683040 7.121118 10.269410 11.623393 2.139041 1.082786 3.394170 2.160860 3.875862 3.393725 7.639579 8.063528 8.131299 9.455676 8.279772 6.102256 4.828090 9.478076 3.838692 9.919976 12.590602 0.000000 4.881100 6.144437 6.063203 7.046158 6.617982 2.665324 8.534205 9.149906 10.487159 6.141565 4.810448 7.252269 6.355341 4.673593 4.081724 3.785986 3.072153 2.862084 5.878191 9.423142 10.276830 2.149272 3.398346 1.083049 3.878004 2.153955 3.391548 7.137311 7.457077 6.454837 7.373771 5.739961 4.638092 4.172559 7.582176 2.994926 9.380881 11.071741 4.280101 0.000000 2.862790 9.154636 9.996615 10.189389 10.463953 4.527523 11.414945 12.413289 13.280187 9.560520 8.143639 10.058112 9.836666 8.004949 7.083027 6.829489 5.737448 5.586241 9.280589 12.006553 13.449114 3.392280 2.155004 3.877231 1.082234 3.402086 2.148934 9.480058 10.157398 9.473893 10.923970 9.575394 7.432954 6.998679 11.341102 5.021997 11.568832 14.425672 2.501535 4.960205 0.000000 2.861372 8.608518 8.524620 9.481344 8.852830 4.569574 10.553458 11.260284 12.352183 8.253478 7.019878 9.335888 8.161497 7.082216 6.025712 6.188872 4.977381 5.070900 8.351777 11.274925 12.286879 3.392775 3.875523 2.152975 3.401565 1.082307 2.150099 9.065174 9.668479 8.063012 9.162724 7.469493 6.269757 6.554112 9.794991 4.396693 11.094322 13.103582 4.958138 2.490625 4.290331 0.000000 C18H15ClF3N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3631213 0.0667370 0.0598166 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= 698 698 698 698 698 MxSgAt= 42 MxSgA2= 42. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2559.4960799214 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0475517936 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2544.1822124033 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0469337956 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2556.1813861541 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0470672340 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2566.9765310264 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0472850476 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2543.0261527366 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0464251911 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2556.7494149640 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0474225053 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2558.8680800243 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0475766250 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2558.3803925996 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0474917100 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2558.1576796863 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0475158508 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2558.9053806437 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0475575601 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2559.2968644465 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0475641550 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2559.0371699741 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0475761037 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2559.1306939678 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0475987212 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2559.1916322418 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0476071859 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2559.2058108379 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0476126319 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2559.2055325132 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0476164749 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2559.1474133337 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0476138276 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2559.0805655805 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0476072710 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2559.0264136680 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0475976465 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2559.0227873759 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0475904972 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2559.0235350221 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0475871258 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2559.0245732365 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0475870138 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2559.0381955256 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0475871269 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= 692 RedAO= T EigKep= 1.06D-06 NBF= 692 NBsUse= 689 1.00D-06 EigRej= 8.13D-07 NBFU= 689 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= 698 698 698 698 698 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.19556979527 -1769.41998570041 -0.224415905141 -1769.74064635559 -0.320660655186 -1769.76696268907 -0.026316333477 -1769.78548879601 -0.018526106943 -1769.78637659224 -0.000887796233 -1769.78646731587 -0.000090723624 -1769.78647555265 -0.000008236780 -1769.78647620519 -0.000000652537 -1769.78647633152 -0.000000126333 -1769.78647635002 -0.000000018496 -1769.78647635133 -0.000000001310 -1769.78647635150 -0.000000000173 -1769.78647635145 0.000000000051 -1769.78647635145 -0.000000000007 -1769.78647635159 -0.000000000133 -1769.78647635 16 1.764597076595e+03 -9.313014179058e+03 3.202223594249e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5307352839 LenY= 5306835159 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. -8.12592895e-01 -1.15720609e+00 -6.72658945e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 17 9 9 9 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013507304 0.001449016 -0.005372167 -0.001157345 -0.015130855 0.006572547 0.006153934 -0.001895302 -0.013919567 0.010747350 0.009066927 0.007577470 0.009125040 -0.006274218 -0.006556841 0.002674092 -0.009732734 0.007351870 -0.009938742 -0.004718019 0.004496067 0.008792669 -0.014296561 -0.009873818 0.005310929 0.014636948 0.002072118 -0.008800021 0.003790513 0.003531695 0.001020757 0.001398586 -0.000581155 -0.003248568 -0.003344576 0.006269785 -0.001146724 0.005077506 -0.004048982 -0.001400334 0.000385813 0.000117216 -0.002389144 0.005399687 -0.000599492 0.000160863 -0.005291664 0.001073024 -0.004159604 0.003616994 0.000718908 0.005343199 0.003304394 -0.002228686 -0.009503351 0.005410848 0.000177148 -0.012676544 0.006515504 0.009482169 0.015475362 0.004625550 -0.006524962 -0.006814817 0.002004132 -0.002003437 -0.000229916 -0.001837471 0.005029253 0.003525402 -0.000031337 -0.004222321 -0.003536152 -0.000754172 0.004393335 0.000562225 0.001206765 -0.005502062 0.005715159 -0.000710433 0.002183930 -0.000845709 0.000555111 -0.000560857 0.001192390 -0.002247317 -0.001582609 -0.000955928 0.000328935 0.001608791 0.002020299 -0.000719819 0.000793061 -0.000025868 -0.001583162 -0.000571199 0.000190948 0.000458091 0.000023247 0.000377588 -0.000279509 0.000058017 0.001940047 0.000825778 0.000308790 -0.000843012 -0.001124384 -0.000076272 -0.000393463 -0.000227464 0.000058382 0.000527747 -0.000046143 -0.000365835 0.001415846 -0.000092070 0.000778930 0.001264700 0.000118600 0.000732113 -0.001289390 -0.000056536 0.000379791 -0.000674611 0.000218047 -0.001197396 0.015475362 0.005187029 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1769.79086725101 -1769.79088153936 -0.000014288355 -1769.79088154200 -0.000000002643 -1769.79088165443 -0.000000112428 -1769.79088165734 -0.000000002913 -1769.79088165946 -0.000000002111 -1769.79088165923 0.000000000222 -1769.79088165913 0.000000000102 -1769.79088165928 -0.000000000146 -1769.79088165924 0.000000000039 -1769.79088166 10 1.763826543240e+03 -9.277638735863e+03 3.185030702566e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5307352839 LenY= 5306835159 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) PT273356.800S Wed Sep 1 21:20:44 2021 -9.71642367e-01 -1.18493810e+00 -6.56677702e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1769.7908817 3.27E-9 1.027E-5 -9.5916043,-0.9807104,10.5723147,-2.6489523,-3.3658019,-0.9748627 C01 [X(C18H15Cl1F3N3O2)] -1.4170713 0.7371267 0.4774368 0.000024415 -0.000003294 0.000007719 0.000008220 0.000003019 0.000000475 0.000013612 -0.000013315 -0.000007217 0.000008623 -0.000001922 0.000007818 -0.000026222 0.000018500 0.000000258 -0.000008683 -0.000004649 -0.000001302 0.000001919 -0.000007205 -0.000031715 -0.000015347 -0.000006849 0.000017415 -0.000000060 -0.000005533 -0.000006458 0.000026608 -0.000015419 -0.000010368 0.000012513 -0.000016815 0.000010682 -0.000009529 -0.000010228 0.000013093 -0.000002390 0.000009781 -0.000014403 -0.000022045 -0.000000565 0.000009940 -0.000013321 -0.000001964 0.000000383 -0.000004858 -0.000000429 0.000002618 0.000009161 0.000005819 -0.000001648 0.000008425 0.000009607 -0.000005375 -0.000027643 0.000018929 -0.000000433 0.000002153 0.000017380 0.000020078 0.000017078 0.000015092 -0.000006574 0.000003102 0.000003129 0.000013983 0.000002088 0.000001707 -0.000006095 -0.000017232 0.000000470 -0.000008509 0.000015775 0.000000074 -0.000005202 0.000022689 -0.000003125 0.000008907 -0.000036899 0.000003053 -0.000006111 0.000001252 0.000001697 -0.000004740 0.000000622 0.000005200 0.000001452 -0.000001311 -0.000009422 0.000003565 0.000003527 -0.000007405 0.000001979 0.000000567 0.000003189 -0.000001335 0.000002456 -0.000001069 -0.000001997 0.000001948 0.000002050 -0.000001077 0.000007370 -0.000002886 0.000003688 -0.000002129 -0.000003586 0.000000398 -0.000000993 -0.000003677 -0.000005291 -0.000001479 -0.000000775 -0.000000315 -0.000004431 0.000001643 0.000000739 0.000000974 0.000000026 0.000001123 -0.000001102 0.000001069 0.000001203 0.000000580 -0.000001305 -0.000001351 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-325 PAULAPLA Optimization mefentrifluconazole CONF97 gas EM64L-G16RevC.01 120 C1[X(C18H15ClF3N3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization mefentrifluconazole CONF97 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 19 19 19 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/mefentrifluconazole/gas/CONF97/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 5 5 6 6 7 7 7 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 20 21 22 22 23 23 24 24 25 25 26 26 27 19 19 19 10 35 18 22 8 12 20 21 20 21 11 12 13 14 15 28 29 30 31 32 16 19 17 33 18 34 18 36 37 38 23 24 25 39 26 40 27 41 27 42 1.7582 1.3628 1.3434 1.353 1.4182 0.9715 1.3752 1.3846 1.3592 1.4574 1.3486 1.3251 1.3224 1.358 1.5375 1.5581 1.541 1.4174 1.3994 1.0907 1.0877 1.0927 1.0908 1.0903 1.396 1.5267 1.3902 1.0808 1.39 1.0802 1.3884 1.0822 1.0793 1.0791 1.3904 1.3938 1.3931 1.0828 1.3913 1.083 1.3914 1.0822 1.3931 1.0823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 10 18 8 8 12 7 20 5 5 5 11 11 12 10 10 14 7 7 7 10 10 28 10 10 10 30 30 31 11 11 16 11 11 17 14 14 18 15 15 18 6 6 16 2 2 2 3 3 4 7 7 9 8 8 9 6 6 23 22 22 25 22 22 26 23 23 27 24 24 27 1 1 25 5 6 7 7 7 8 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 35 22 12 20 20 21 21 11 12 13 12 13 13 14 15 15 10 28 29 28 29 29 30 31 32 31 32 32 16 19 19 17 33 33 18 34 34 18 36 36 16 17 17 3 4 14 4 14 14 9 37 37 9 38 38 23 24 24 25 39 39 26 40 40 27 41 41 27 42 42 25 26 26 108.5361 119.8228 120.498 109.1553 130.2323 102.8104 102.847 107.5973 111.3185 107.8923 107.3552 113.0926 109.6103 125.1101 118.1797 116.6874 112.0748 107.2849 108.7747 109.7357 109.7982 109.0995 113.4909 108.4469 109.6433 107.7489 109.2721 108.0852 120.0164 125.4742 114.4943 123.4737 119.3152 117.2097 121.3752 120.7202 117.902 118.6927 120.4313 120.8737 116.2517 123.9683 119.7099 105.7336 104.8844 110.6676 108.3799 113.0622 113.5147 110.5211 122.9147 126.5627 114.6636 121.7476 123.5884 117.7366 121.3482 120.8032 119.728 119.2179 121.0534 119.6049 119.868 120.5271 119.3529 120.5383 120.1084 119.4393 120.4925 120.0652 119.5181 119.4143 121.0676 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 35 35 35 22 22 18 18 12 20 8 8 8 20 20 20 8 8 12 12 7 7 21 21 20 20 5 5 12 12 13 13 5 5 5 11 11 11 13 13 13 5 5 5 11 11 11 12 12 12 10 10 15 15 10 10 14 14 11 11 19 19 11 11 11 16 16 16 11 11 33 33 14 14 34 34 15 15 36 36 6 6 24 24 6 6 23 23 22 22 39 39 22 22 40 40 23 23 41 41 24 24 42 42 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 10 10 10 18 18 22 22 8 8 12 12 12 12 12 12 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 11 12 13 16 17 23 24 21 21 10 28 29 10 28 29 9 37 9 37 9 38 7 37 8 38 14 15 14 15 14 15 7 28 29 7 28 29 7 28 29 30 31 32 30 31 32 30 31 32 16 19 16 19 17 33 17 33 18 34 18 34 2 3 4 2 3 4 18 36 18 36 6 17 6 17 6 16 6 16 25 39 25 39 26 40 26 40 27 41 27 41 27 42 27 42 1 26 1 26 1 25 1 25 -156.1235 -38.7557 81.5474 -156.8267 26.2363 -128.0902 55.7279 176.784 0.2889 -58.0764 -178.5954 63.5179 117.5854 -2.9336 -120.8203 -0.5162 179.9099 -176.5598 3.8663 0.0222 179.7995 0.4922 -179.9532 -0.3205 179.9068 35.3793 -146.4207 -84.5356 93.6643 154.4326 -27.3675 65.6748 -175.2389 -55.3304 -176.8105 -57.7242 62.1842 -53.6096 65.4767 -174.6149 -171.7716 -52.0773 65.7318 69.3456 -170.9601 -53.151 -50.4006 69.2937 -172.8972 -179.4673 -0.961 2.3086 -179.1851 -179.7169 0.7056 -1.365 179.0575 -1.4534 179.1346 179.8833 0.4713 163.2795 -78.3224 45.664 -18.1418 100.2563 -135.7573 -0.5127 -179.9635 179.0731 -0.3777 -177.5703 -0.4949 1.8578 178.9332 178.2972 1.4601 -2.2544 -179.0915 -176.4774 3.2172 -0.2736 179.4209 176.7517 -3.2157 0.6863 -179.281 -0.3036 179.8978 -179.9925 0.209 -0.5146 -179.8836 179.4526 0.0835 -179.6152 0.473 0.1842 -179.7275 -179.9735 -0.0617 -0.6018 179.3101 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00061 0.00263 0.00366 0.00499 0.00531 0.00691 0.00848 0.01298 0.01670 0.01683 0.01716 0.01743 0.01754 0.01837 0.01994 0.02093 0.02156 0.02313 0.02369 0.02487 0.02607 0.02610 0.02704 0.02912 0.02937 0.02948 0.03054 0.03689 0.04346 0.04450 0.04638 0.04842 0.05152 0.05650 0.05850 0.07215 0.07332 0.07812 0.08207 0.10835 0.10862 0.11255 0.11431 0.11574 0.11614 0.11884 0.12086 0.12168 0.12323 0.12456 0.12682 0.12912 0.14254 0.15007 0.16153 0.17075 0.17592 0.17739 0.17843 0.18272 0.18460 0.19088 0.19345 0.19477 0.20765 0.21349 0.21643 0.21952 0.22405 0.23414 0.23936 0.24220 0.24819 0.25483 0.25579 0.26071 0.27204 0.28790 0.29871 0.30206 0.30915 0.31743 0.33431 0.33938 0.34077 0.34123 0.34454 0.34511 0.35094 0.35636 0.35818 0.35892 0.36103 0.36206 0.36336 0.36401 0.36706 0.36841 0.37081 0.38241 0.38775 0.40283 0.41191 0.41448 0.41740 0.42909 0.45113 0.46381 0.46733 0.46766 0.47554 0.47972 0.49048 0.49434 0.51030 0.51489 0.52178 0.53724 0.59866 0.83716 Angle between quadratic step and forces= 73.85 degrees. 1 2 0.00037468 0.00000008 0.00000005 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 3.32251 2.57525 2.53862 2.55673 2.67998 1.83590 2.59880 2.61655 2.56851 2.75415 2.54856 2.50402 2.49904 2.56625 2.90551 2.94433 2.91209 2.67845 2.64453 2.06109 2.05542 2.06483 2.06136 2.06036 2.63802 2.88507 2.62715 2.04241 2.62670 2.04133 2.62375 2.04504 2.03957 2.03915 2.62752 2.63398 2.63256 2.04617 2.62919 2.04667 2.62934 2.04512 2.63261 2.04526 1.89431 2.09130 2.10309 1.90512 2.27298 1.79438 1.79502 1.87793 1.94287 1.88308 1.87370 1.97384 1.91306 2.18358 2.06262 2.03658 1.95607 1.87247 1.89848 1.91525 1.91634 1.90415 1.98079 1.89275 1.91364 1.88057 1.90716 1.88644 2.09468 2.18994 1.99830 2.15502 2.08244 2.04570 2.11840 2.10697 2.05778 2.07158 2.10192 2.10964 2.02898 2.16365 2.08933 1.84540 1.83058 1.93151 1.89159 1.97331 1.98120 1.92896 2.14527 2.20894 2.00126 2.12490 2.15702 2.05489 2.11793 2.10841 2.08965 2.08074 2.11278 2.08750 2.09209 2.10359 2.08310 2.10379 2.09629 2.08461 2.10299 2.09553 2.08598 2.08417 2.11303 -2.72487 -0.67642 1.42327 -2.73714 0.45791 -2.23560 0.97264 3.08546 0.00504 -1.01363 -3.11708 1.10860 2.05225 -0.05120 -2.10871 -0.00901 3.14002 -3.08155 0.06748 0.00039 3.13809 0.00859 -3.14078 -0.00559 3.13997 0.61749 -2.55552 -1.47542 1.63475 2.69536 -0.47765 1.14624 -3.05850 -0.96570 -3.08593 -1.00748 1.08532 -0.93566 1.14278 -3.04760 -2.99798 -0.90892 1.14724 1.21031 -2.98382 -0.92766 -0.87966 1.20940 -3.01763 -3.13229 -0.01677 0.04029 -3.12737 -3.13665 0.01231 -0.02382 3.12514 -0.02537 3.12649 3.13956 0.00823 2.84976 -1.36698 0.79699 -0.31663 1.74980 -2.36941 -0.00895 -3.14096 3.12542 -0.00659 -3.09919 -0.00864 0.03242 3.12297 3.11187 0.02548 -0.03935 -3.12574 -3.08011 0.05615 -0.00478 3.13149 3.08490 -0.05612 0.01198 -3.12904 -0.00530 3.13981 -3.14146 0.00365 -0.00898 -3.13956 3.13204 0.00146 -3.13488 0.00826 0.00322 -3.13684 -3.14113 -0.00108 -0.01050 3.12955 -0.00003 -0.00000 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -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 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 -0.00000 0.00005 0.00003 -0.00009 0.00001 0.00001 -0.00002 -0.00006 0.00003 0.00004 0.00003 -0.00000 -0.00001 0.00003 0.00002 0.00004 -0.00004 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00002 -0.00001 -0.00000 -0.00005 0.00000 -0.00001 0.00001 0.00003 0.00001 0.00008 -0.00004 -0.00001 0.00001 0.00003 0.00002 0.00003 0.00004 0.00013 -0.00004 -0.00006 0.00002 -0.00009 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00007 0.00010 0.00002 -0.00008 -0.00009 0.00006 0.00008 0.00001 0.00002 0.00004 -0.00007 0.00002 -0.00002 -0.00001 0.00002 -0.00004 -0.00001 0.00005 0.00001 0.00004 -0.00004 -0.00002 -0.00000 0.00002 -0.00004 -0.00004 0.00001 -0.00004 0.00006 0.00003 -0.00002 -0.00003 0.00006 -0.00003 0.00001 0.00002 0.00005 -0.00004 -0.00001 -0.00001 0.00005 -0.00004 0.00001 -0.00003 0.00001 0.00004 -0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00003 0.00003 -0.00006 0.00069 0.00073 0.00067 -0.00029 -0.00030 0.00039 0.00041 0.00037 -0.00013 -0.00021 -0.00012 -0.00012 0.00041 0.00050 0.00050 0.00014 0.00000 -0.00042 -0.00056 0.00007 0.00007 -0.00009 0.00005 0.00001 0.00002 0.00014 0.00021 -0.00001 0.00006 0.00013 0.00020 -0.00035 -0.00040 -0.00036 -0.00025 -0.00031 -0.00027 -0.00032 -0.00038 -0.00034 -0.00018 -0.00019 -0.00019 -0.00022 -0.00022 -0.00022 -0.00010 -0.00011 -0.00010 0.00007 0.00002 0.00000 -0.00005 -0.00004 -0.00002 0.00003 0.00005 -0.00003 -0.00006 0.00002 -0.00001 -0.00015 -0.00015 -0.00012 -0.00019 -0.00020 -0.00017 -0.00003 -0.00002 -0.00005 -0.00004 0.00001 0.00002 0.00005 0.00005 0.00002 0.00001 0.00001 -0.00000 0.00003 0.00002 0.00000 -0.00000 -0.00002 -0.00004 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00002 0.00003 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00014 -0.00000 0.00005 0.00003 -0.00009 0.00001 0.00001 -0.00002 -0.00006 0.00003 0.00004 0.00003 -0.00000 -0.00001 0.00003 0.00002 0.00004 -0.00004 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00002 -0.00001 -0.00000 -0.00005 0.00000 -0.00001 0.00001 0.00003 0.00001 0.00008 -0.00004 -0.00001 0.00001 0.00003 0.00002 0.00003 0.00004 0.00013 -0.00004 -0.00006 0.00002 -0.00009 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00007 0.00010 0.00002 -0.00008 -0.00009 0.00006 0.00008 0.00001 0.00002 0.00004 -0.00007 0.00002 -0.00002 -0.00001 0.00002 -0.00004 -0.00001 0.00005 0.00001 0.00004 -0.00004 -0.00002 -0.00000 0.00002 -0.00004 -0.00004 0.00001 -0.00004 0.00006 0.00003 -0.00002 -0.00003 0.00006 -0.00003 0.00001 0.00002 0.00005 -0.00004 -0.00001 -0.00001 0.00005 -0.00004 0.00001 -0.00003 0.00001 0.00004 -0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00003 0.00003 -0.00006 0.00069 0.00073 0.00067 -0.00029 -0.00030 0.00039 0.00041 0.00037 -0.00013 -0.00021 -0.00012 -0.00012 0.00041 0.00050 0.00050 0.00014 0.00000 -0.00042 -0.00056 0.00007 0.00007 -0.00009 0.00005 0.00001 0.00002 0.00014 0.00021 -0.00001 0.00006 0.00013 0.00020 -0.00035 -0.00040 -0.00036 -0.00025 -0.00031 -0.00027 -0.00032 -0.00038 -0.00034 -0.00018 -0.00019 -0.00019 -0.00022 -0.00022 -0.00022 -0.00010 -0.00011 -0.00010 0.00007 0.00002 0.00000 -0.00005 -0.00004 -0.00002 0.00003 0.00005 -0.00003 -0.00006 0.00002 -0.00001 -0.00015 -0.00015 -0.00012 -0.00019 -0.00020 -0.00017 -0.00003 -0.00002 -0.00005 -0.00004 0.00001 0.00002 0.00005 0.00005 0.00002 0.00001 0.00001 -0.00000 0.00003 0.00002 0.00000 -0.00000 -0.00002 -0.00004 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00002 0.00003 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 3.32237 2.57525 2.53867 2.55676 2.67989 1.83591 2.59881 2.61653 2.56846 2.75417 2.54860 2.50405 2.49904 2.56624 2.90555 2.94435 2.91213 2.67841 2.64455 2.06108 2.05541 2.06482 2.06135 2.06036 2.63800 2.88504 2.62712 2.04240 2.62668 2.04132 2.62375 2.04504 2.03957 2.03914 2.62749 2.63400 2.63255 2.04617 2.62913 2.04667 2.62933 2.04513 2.63264 2.04527 1.89439 2.09126 2.10308 1.90513 2.27301 1.79440 1.79505 1.87797 1.94301 1.88303 1.87365 1.97386 1.91298 2.18359 2.06264 2.03657 1.95606 1.87247 1.89844 1.91518 1.91644 1.90416 1.98071 1.89267 1.91369 1.88065 1.90717 1.88646 2.09472 2.18987 1.99832 2.15501 2.08244 2.04572 2.11836 2.10695 2.05783 2.07158 2.10196 2.10960 2.02896 2.16365 2.08935 1.84536 1.83054 1.93152 1.89155 1.97337 1.98124 1.92893 2.14523 2.20899 2.00123 2.12491 2.15705 2.05495 2.11789 2.10840 2.08964 2.08079 2.11274 2.08751 2.09207 2.10361 2.08314 2.10376 2.09627 2.08463 2.10298 2.09552 2.08601 2.08420 2.11297 -2.72418 -0.67569 1.42394 -2.73743 0.45761 -2.23521 0.97305 3.08583 0.00491 -1.01383 -3.11720 1.10848 2.05266 -0.05070 -2.10821 -0.00887 3.14002 -3.08197 0.06692 0.00046 3.13816 0.00850 -3.14072 -0.00559 3.13998 0.61762 -2.55531 -1.47543 1.63482 2.69548 -0.47745 1.14590 -3.05890 -0.96606 -3.08618 -1.00779 1.08505 -0.93599 1.14240 -3.04794 -2.99816 -0.90911 1.14705 1.21009 -2.98404 -0.92788 -0.87975 1.20930 -3.01773 -3.13222 -0.01675 0.04030 -3.12742 -3.13669 0.01229 -0.02380 3.12519 -0.02539 3.12643 3.13958 0.00821 2.84962 -1.36714 0.79687 -0.31683 1.74960 -2.36958 -0.00898 -3.14098 3.12537 -0.00663 -3.09917 -0.00862 0.03247 3.12303 3.11189 0.02549 -0.03934 -3.12574 -3.08009 0.05617 -0.00478 3.13148 3.08488 -0.05617 0.01198 -3.12907 -0.00530 3.13981 -3.14145 0.00365 -0.00899 -3.13956 3.13206 0.00148 -3.13488 0.00825 0.00321 -3.13684 -3.14113 -0.00107 -0.01051 3.12955 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.001577 0.000375 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.480781e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 5 5 6 6 7 7 7 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 20 21 22 22 23 23 24 24 25 25 26 26 27 19 19 19 10 35 18 22 8 12 20 21 20 21 11 12 13 14 15 28 29 30 31 32 16 19 17 33 18 34 18 36 37 38 23 24 25 39 26 40 27 41 27 42 1.7582 1.3628 1.3434 1.353 1.4182 0.9715 1.3752 1.3846 1.3592 1.4574 1.3486 1.3251 1.3224 1.358 1.5375 1.5581 1.541 1.4174 1.3994 1.0907 1.0877 1.0927 1.0908 1.0903 1.396 1.5267 1.3902 1.0808 1.39 1.0802 1.3884 1.0822 1.0793 1.0791 1.3904 1.3938 1.3931 1.0828 1.3913 1.083 1.3914 1.0822 1.3931 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 10 18 8 8 12 7 20 5 5 5 11 11 12 10 10 14 7 7 7 10 10 28 10 10 10 30 30 31 11 11 16 11 11 17 14 14 18 15 15 18 6 6 16 2 2 2 3 3 4 7 7 9 8 8 9 6 6 23 22 22 25 22 22 26 23 23 27 24 24 27 1 1 25 5 6 7 7 7 8 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 35 22 12 20 20 21 21 11 12 13 12 13 13 14 15 15 10 28 29 28 29 29 30 31 32 31 32 32 16 19 19 17 33 33 18 34 34 18 36 36 16 17 17 3 4 14 4 14 14 9 37 37 9 38 38 23 24 24 25 39 39 26 40 40 27 41 41 27 42 42 25 26 26 108.5361 119.8228 120.498 109.1553 130.2323 102.8104 102.847 107.5973 111.3185 107.8923 107.3552 113.0926 109.6103 125.1101 118.1797 116.6874 112.0748 107.2849 108.7747 109.7357 109.7982 109.0995 113.4909 108.4469 109.6433 107.7489 109.2721 108.0852 120.0164 125.4742 114.4943 123.4737 119.3152 117.2097 121.3752 120.7202 117.902 118.6927 120.4313 120.8737 116.2517 123.9683 119.7099 105.7336 104.8844 110.6676 108.3799 113.0622 113.5147 110.5211 122.9147 126.5627 114.6636 121.7476 123.5884 117.7366 121.3482 120.8032 119.728 119.2179 121.0534 119.6049 119.868 120.5271 119.3529 120.5383 120.1084 119.4393 120.4925 120.0652 119.5181 119.4143 121.0676 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 35 35 35 22 22 18 18 12 20 8 8 8 20 20 20 8 8 12 12 7 7 21 21 20 20 5 5 12 12 13 13 5 5 5 11 11 11 13 13 13 5 5 5 11 11 11 12 12 12 10 10 15 15 10 10 14 14 11 11 19 19 11 11 11 16 16 16 11 11 33 33 14 14 34 34 15 15 36 36 6 6 24 24 6 6 23 23 22 22 39 39 22 22 40 40 23 23 41 41 24 24 42 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 10 10 10 18 18 22 22 8 8 12 12 12 12 12 12 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 11 12 13 16 17 23 24 21 21 10 28 29 10 28 29 9 37 9 37 9 38 7 37 8 38 14 15 14 15 14 15 7 28 29 7 28 29 7 28 29 30 31 32 30 31 32 30 31 32 16 19 16 19 17 33 17 33 18 34 18 34 2 3 4 2 3 4 18 36 18 36 6 17 6 17 6 16 6 16 25 39 25 39 26 40 26 40 27 41 27 41 27 42 27 42 1 26 1 26 1 25 1 -156.1235 -38.7557 81.5474 -156.8267 26.2363 -128.0902 55.7279 176.784 0.2889 -58.0764 -178.5954 63.5179 117.5854 -2.9336 -120.8203 -0.5162 179.9099 -176.5598 3.8663 0.0222 179.7995 0.4922 -179.9532 -0.3205 179.9068 35.3793 -146.4207 -84.5356 93.6643 154.4326 -27.3675 65.6748 -175.2389 -55.3304 -176.8105 -57.7242 62.1842 -53.6096 65.4767 -174.6149 -171.7716 -52.0773 65.7318 69.3456 -170.9601 -53.151 -50.4006 69.2937 -172.8972 -179.4673 -0.961 2.3086 -179.1851 -179.7169 0.7056 -1.365 179.0575 -1.4534 179.1346 179.8833 0.4713 163.2795 -78.3224 45.664 -18.1418 100.2563 -135.7573 -0.5127 -179.9635 179.0731 -0.3777 -177.5703 -0.4949 1.8578 178.9332 178.2972 1.4601 -2.2544 -179.0915 -176.4774 3.2172 -0.2736 179.4209 176.7517 -3.2157 0.6863 -179.281 -0.3036 179.8978 -179.9925 0.209 -0.5146 -179.8836 179.4526 0.0835 -179.6152 0.473 0.1842 -179.7275 -179.9735 -0.0617 -0.6018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2559.0381955256 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0475871269 0.000000 10.503311 0.000000 10.831041 2.157465 0.000000 11.452190 2.152872 2.186640 0.000000 11.130430 4.182073 2.710767 2.692243 0.000000 5.905540 4.689556 5.504410 5.818924 6.354569 0.000000 12.400360 5.963893 5.290170 3.963297 2.995193 7.811790 0.000000 13.297463 6.104046 5.118499 4.003759 2.860414 8.566874 1.359199 0.000000 14.158066 8.076559 7.268062 5.993682 4.828895 9.918379 2.195014 2.258704 0.000000 10.321282 4.486927 3.556619 3.069836 1.418187 5.737523 2.501695 3.022597 4.506398 0.000000 9.018932 3.713160 3.248250 3.035900 2.386149 4.201456 3.809464 4.451818 5.906780 1.537532 0.000000 11.139300 4.813730 4.387443 3.051102 2.458754 6.371700 1.457431 2.445857 3.620100 1.558070 2.494146 0.000000 10.259329 5.934263 4.789001 4.591756 2.393498 6.461132 2.912916 3.443603 4.361000 1.541012 2.568527 2.532579 0.000000 9.074074 2.378365 2.396325 2.410319 2.890081 3.647628 4.687096 5.148948 6.865339 2.622931 1.417376 3.341538 3.881218 0.000000 7.863800 4.748212 4.485446 4.360200 3.609642 3.680378 4.593748 5.448526 6.530315 2.520831 1.399425 3.325676 2.877673 2.397712 0.000000 8.025002 2.617422 3.259861 3.522582 4.243165 2.348262 5.962757 6.519069 8.142424 3.883785 2.436664 4.553098 4.961654 1.395981 2.744987 0.000000 6.646850 4.890805 5.022928 5.073437 4.780134 2.439811 5.893160 6.763114 7.861500 3.832780 2.457080 4.548609 4.239631 2.804966 1.390227 2.402659 0.000000 6.743815 3.992385 4.508271 4.728266 5.026791 1.375224 6.481338 7.221777 8.586769 4.363928 2.829161 5.055737 5.114544 2.429267 2.390382 1.389991 1.388430 0.000000 10.411873 1.362765 1.343382 1.352964 2.827242 4.796857 4.811370 4.931031 6.929630 3.187797 2.617521 3.691950 4.624879 1.526713 3.848904 2.459038 4.325118 3.770027 0.000000 12.976370 7.241026 6.629193 5.261721 4.246497 8.734164 1.348641 2.206632 1.322436 3.607389 4.864545 2.545975 3.580643 5.869527 5.389242 7.071004 6.677477 7.427937 6.117650 0.000000 14.283506 7.414539 6.412314 5.295442 4.081512 9.764558 2.098069 1.325068 1.357999 4.156578 5.631884 3.494478 4.222952 6.431397 6.492927 7.787974 7.841133 8.412571 6.255362 2.095618 0.000000 4.522817 6.030797 6.645250 7.077776 7.287266 1.384618 8.702613 9.516662 10.724805 6.581303 5.087830 7.300454 7.043655 4.791043 4.261739 3.595212 2.889761 2.387961 6.044219 9.524599 10.658274 0.000000 4.022105 7.011611 7.860248 8.072774 8.454082 2.375385 9.580310 10.498569 11.557397 7.637189 6.160733 8.176202 8.088043 5.893479 5.248592 4.682404 3.863688 3.482009 7.134248 10.304566 11.602960 1.390422 0.000000 4.021359 6.610970 6.813375 7.572793 7.345621 2.422401 9.009833 9.741191 10.965657 6.726157 5.327316 7.681698 6.961658 5.187180 4.446200 4.151868 3.219383 3.007583 6.456206 9.831550 10.855243 1.393844 2.420944 0.000000 2.727234 8.336941 9.049859 9.366125 9.533534 3.654318 10.651264 11.594095 12.551586 8.684125 7.255091 9.288206 8.954683 7.114034 6.213125 5.945747 4.853168 4.685084 8.403372 11.302697 12.654198 2.407281 1.393089 2.795039 0.000000 2.727255 8.000885 8.153561 8.934717 8.559700 3.683243 10.134133 10.906198 12.001256 7.887915 6.555829 8.849344 7.943870 6.536334 5.544522 5.534272 4.350855 4.339865 7.832341 10.865595 11.965070 2.407194 2.793273 1.391305 2.424317 0.000000 1.758197 8.758521 9.166389 9.736382 9.567658 4.147521 10.891277 11.767634 12.745304 8.782222 7.412621 9.578231 8.877289 7.376072 6.326590 6.287695 5.040791 5.016311 8.695723 11.549409 12.808758 2.764627 2.403524 2.404541 1.391385 1.393119 0.000000 10.649331 5.328526 5.172592 3.814849 3.386117 6.148123 2.063566 3.316941 3.924374 2.182855 2.699416 1.090683 2.809820 3.667140 3.086095 4.655597 4.217688 4.893048 4.324777 2.653124 4.148314 6.975295 7.714632 7.432288 8.779379 8.525389 9.133142 0.000000 11.435752 4.085769 3.986673 2.237899 2.686674 6.270745 2.080279 2.755544 4.187800 2.181432 2.736444 1.087683 3.476227 3.109775 3.765196 4.303217 4.804539 5.026829 3.126208 3.222077 3.899649 7.348102 8.199951 7.862947 9.407210 9.109200 9.802975 1.774540 0.000000 9.937619 6.528240 5.647349 5.230765 3.364765 6.487160 3.127416 3.973511 4.393073 2.216069 2.942622 2.744212 1.092661 4.352067 2.809576 5.278108 4.113365 5.192792 5.292869 3.460822 4.586283 6.951205 7.862083 6.922239 8.659242 7.807201 8.621804 2.588739 3.779744 0.000000 11.303150 6.529324 5.211775 4.950006 2.562559 7.510184 2.636773 2.867537 3.652100 2.151377 3.486835 2.820401 1.090826 4.694776 3.953482 5.883806 5.323555 6.152257 5.181914 3.164484 3.428687 8.124149 9.176676 8.019786 10.043703 8.990831 9.946903 3.270112 3.766049 1.763662 0.000000 9.734046 6.082337 4.750952 5.032739 2.688385 6.264101 3.954100 4.319332 5.347128 2.166352 2.759681 3.479469 1.090297 3.972574 2.899108 4.908793 4.111505 4.973560 4.793394 4.649769 5.111176 6.726557 7.857072 6.444657 8.637849 7.368179 8.407531 3.761054 4.313448 1.780185 1.765518 0.000000 8.028384 5.744335 5.308470 5.096353 3.928182 4.548068 4.453021 5.397329 6.151573 2.686635 2.146530 3.404620 2.476386 3.385036 1.080797 3.825421 2.115404 3.355002 4.749661 5.022380 6.278469 4.911303 5.795693 4.964556 6.605098 5.880849 6.629391 3.004934 4.101713 2.068629 3.535690 2.544783 0.000000 8.313515 2.219913 3.348594 3.759379 4.930107 2.519491 6.752500 7.208999 8.946261 4.774560 3.421488 5.368853 5.942851 2.157854 3.824915 1.080225 3.367890 2.122322 2.621599 7.912056 8.508928 3.846124 4.854514 4.491819 6.152896 5.869371 6.567664 5.539909 4.952261 6.319921 6.813239 5.875937 4.905098 0.000000 12.048843 4.740199 3.313084 2.946907 0.971516 7.249523 2.532929 2.035749 4.138538 1.957320 3.204616 2.475888 2.728371 3.716710 4.402319 5.101567 5.633825 5.916245 3.441220 3.762438 3.235139 8.206153 9.339243 8.296771 10.431537 9.503256 10.492455 3.515885 2.687766 3.662157 2.518782 3.215632 4.602556 5.747461 0.000000 5.815526 5.933764 6.081121 6.131348 5.708128 2.720688 6.609150 7.562407 8.450567 4.671577 3.428855 5.332861 4.816204 3.887024 2.151261 3.390208 1.082188 2.154280 5.406967 7.244202 8.557415 2.649263 3.404571 2.881101 4.175783 3.753241 4.308229 4.850425 5.687501 4.496361 5.902674 4.633422 2.432724 4.265999 6.539609 0.000000 12.598840 7.637003 7.218412 5.792979 4.908743 8.620514 2.136729 3.235083 2.148071 4.002972 5.044122 2.884661 3.871792 6.119055 5.316457 7.189670 6.517931 7.372037 6.569937 1.079296 3.152904 9.324570 9.987634 9.683729 10.931929 10.647211 11.226002 2.554247 3.603280 3.443340 3.662110 4.936400 4.839824 8.075434 4.582552 6.956603 0.000000 15.194061 8.025825 6.884759 5.914905 4.678728 10.646181 3.137763 2.103546 2.151724 4.995680 6.488313 4.477001 5.027639 7.211775 7.413961 8.594038 8.766944 9.291057 6.886432 3.137898 1.079072 11.558452 12.549715 11.706690 13.605479 12.824842 13.720354 5.199274 4.795704 5.486753 4.133016 5.808168 7.220557 9.264233 3.753023 9.508894 4.166028 0.000000 4.887864 6.875302 7.986591 7.957474 8.638165 2.579386 9.561043 10.518453 11.547759 7.792488 6.321191 8.143111 8.380953 5.963817 5.506873 4.746378 4.175945 3.683040 7.121118 10.269410 11.623393 2.139041 1.082786 3.394170 2.160860 3.875862 3.393725 7.639579 8.063528 8.131299 9.455676 8.279772 6.102256 4.828090 9.478076 3.838692 9.919976 12.590602 0.000000 4.881100 6.144437 6.063203 7.046158 6.617982 2.665324 8.534205 9.149906 10.487159 6.141565 4.810448 7.252269 6.355341 4.673593 4.081724 3.785986 3.072153 2.862084 5.878191 9.423142 10.276830 2.149272 3.398346 1.083049 3.878004 2.153955 3.391548 7.137311 7.457077 6.454837 7.373771 5.739961 4.638092 4.172559 7.582176 2.994926 9.380881 11.071741 4.280101 0.000000 2.862790 9.154636 9.996615 10.189389 10.463953 4.527523 11.414945 12.413289 13.280187 9.560520 8.143639 10.058112 9.836666 8.004949 7.083027 6.829489 5.737448 5.586241 9.280589 12.006553 13.449114 3.392280 2.155004 3.877231 1.082234 3.402086 2.148934 9.480058 10.157398 9.473893 10.923970 9.575394 7.432954 6.998679 11.341102 5.021997 11.568832 14.425672 2.501535 4.960205 0.000000 2.861372 8.608518 8.524620 9.481344 8.852830 4.569574 10.553458 11.260284 12.352183 8.253478 7.019878 9.335888 8.161497 7.082216 6.025712 6.188872 4.977381 5.070900 8.351777 11.274925 12.286879 3.392775 3.875523 2.152975 3.401565 1.082307 2.150099 9.065174 9.668479 8.063012 9.162724 7.469493 6.269757 6.554112 9.794991 4.396693 11.094322 13.103582 4.958138 2.490625 4.290331 0.000000 C18H15ClF3N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3631213 0.0667370 0.0598166 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= 692 RedAO= T EigKep= 1.06D-06 NBF= 692 NBsUse= 689 1.00D-06 EigRej= 8.13D-07 NBFU= 689 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= 697 697 697 697 697 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.79088165927 -1769.79088165928 -0.000000000008 -1769.79088166 2 1.763826543303e+03 -9.277638736283e+03 3.185030702922e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5307352839 LenY= 5306835159 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 13091 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 5308416000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 360. 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= 126 IRICut= 315 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 71.56% of shell-pairs survive, threshold= 0.20 IRatSp=72. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 5.99D-14 1.00D-09 XBig12= 3.29D+02 8.64D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 5.99D-14 1.00D-09 XBig12= 7.58D+01 1.11D+00. 126 vectors produced by pass 2 Test12= 5.99D-14 1.00D-09 XBig12= 7.00D-01 6.32D-02. 126 vectors produced by pass 3 Test12= 5.99D-14 1.00D-09 XBig12= 3.57D-03 4.05D-03. 126 vectors produced by pass 4 Test12= 5.99D-14 1.00D-09 XBig12= 1.11D-05 2.86D-04. 125 vectors produced by pass 5 Test12= 5.99D-14 1.00D-09 XBig12= 1.93D-08 8.64D-06. 57 vectors produced by pass 6 Test12= 5.99D-14 1.00D-09 XBig12= 2.87D-11 2.98D-07. 3 vectors produced by pass 7 Test12= 5.99D-14 1.00D-09 XBig12= 4.65D-14 1.76D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 815 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 258.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 367.786 10.287 217.866 11.763 -3.101 189.114 454.408 26.552 361.615 28.167 -3.522 321.519 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT142132.800S Wed Sep 1 22:40:03 2021 -9.71642416e-01 -1.18493824e+00 -6.56677796e-01 3.67786491e+02 1.02865275e+01 2.17866111e+02 1.17632077e+01 -3.10089875e+00 1.89114081e+02 -1.8351 -0.9196 -0.0015 -0.0009 0.0017 2.7330 8.5156 24.9594 29.5498 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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0.000000974 0.000000027 0.000001123 -0.000001101 0.000001069 0.000001202 0.000000580 -0.000001304 -0.000001352 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 1-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C18H15ClF3N3O2)] 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 0 0 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/mefentrifluconazole/gas/CONF9 #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 mefentrifluconazole CONF97 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 19 19 19 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2559.0381955256 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0475871269 0.000000 10.503311 0.000000 10.831041 2.157465 0.000000 11.452190 2.152872 2.186640 0.000000 11.130430 4.182073 2.710767 2.692243 0.000000 5.905540 4.689556 5.504410 5.818924 6.354569 0.000000 12.400360 5.963893 5.290170 3.963297 2.995193 7.811790 0.000000 13.297463 6.104046 5.118499 4.003759 2.860414 8.566874 1.359199 0.000000 14.158066 8.076559 7.268062 5.993682 4.828895 9.918379 2.195014 2.258704 0.000000 10.321282 4.486927 3.556619 3.069836 1.418187 5.737523 2.501695 3.022597 4.506398 0.000000 9.018932 3.713160 3.248250 3.035900 2.386149 4.201456 3.809464 4.451818 5.906780 1.537532 0.000000 11.139300 4.813730 4.387443 3.051102 2.458754 6.371700 1.457431 2.445857 3.620100 1.558070 2.494146 0.000000 10.259329 5.934263 4.789001 4.591756 2.393498 6.461132 2.912916 3.443603 4.361000 1.541012 2.568527 2.532579 0.000000 9.074074 2.378365 2.396325 2.410319 2.890081 3.647628 4.687096 5.148948 6.865339 2.622931 1.417376 3.341538 3.881218 0.000000 7.863800 4.748212 4.485446 4.360200 3.609642 3.680378 4.593748 5.448526 6.530315 2.520831 1.399425 3.325676 2.877673 2.397712 0.000000 8.025002 2.617422 3.259861 3.522582 4.243165 2.348262 5.962757 6.519069 8.142424 3.883785 2.436664 4.553098 4.961654 1.395981 2.744987 0.000000 6.646850 4.890805 5.022928 5.073437 4.780134 2.439811 5.893160 6.763114 7.861500 3.832780 2.457080 4.548609 4.239631 2.804966 1.390227 2.402659 0.000000 6.743815 3.992385 4.508271 4.728266 5.026791 1.375224 6.481338 7.221777 8.586769 4.363928 2.829161 5.055737 5.114544 2.429267 2.390382 1.389991 1.388430 0.000000 10.411873 1.362765 1.343382 1.352964 2.827242 4.796857 4.811370 4.931031 6.929630 3.187797 2.617521 3.691950 4.624879 1.526713 3.848904 2.459038 4.325118 3.770027 0.000000 12.976370 7.241026 6.629193 5.261721 4.246497 8.734164 1.348641 2.206632 1.322436 3.607389 4.864545 2.545975 3.580643 5.869527 5.389242 7.071004 6.677477 7.427937 6.117650 0.000000 14.283506 7.414539 6.412314 5.295442 4.081512 9.764558 2.098069 1.325068 1.357999 4.156578 5.631884 3.494478 4.222952 6.431397 6.492927 7.787974 7.841133 8.412571 6.255362 2.095618 0.000000 4.522817 6.030797 6.645250 7.077776 7.287266 1.384618 8.702613 9.516662 10.724805 6.581303 5.087830 7.300454 7.043655 4.791043 4.261739 3.595212 2.889761 2.387961 6.044219 9.524599 10.658274 0.000000 4.022105 7.011611 7.860248 8.072774 8.454082 2.375385 9.580310 10.498569 11.557397 7.637189 6.160733 8.176202 8.088043 5.893479 5.248592 4.682404 3.863688 3.482009 7.134248 10.304566 11.602960 1.390422 0.000000 4.021359 6.610970 6.813375 7.572793 7.345621 2.422401 9.009833 9.741191 10.965657 6.726157 5.327316 7.681698 6.961658 5.187180 4.446200 4.151868 3.219383 3.007583 6.456206 9.831550 10.855243 1.393844 2.420944 0.000000 2.727234 8.336941 9.049859 9.366125 9.533534 3.654318 10.651264 11.594095 12.551586 8.684125 7.255091 9.288206 8.954683 7.114034 6.213125 5.945747 4.853168 4.685084 8.403372 11.302697 12.654198 2.407281 1.393089 2.795039 0.000000 2.727255 8.000885 8.153561 8.934717 8.559700 3.683243 10.134133 10.906198 12.001256 7.887915 6.555829 8.849344 7.943870 6.536334 5.544522 5.534272 4.350855 4.339865 7.832341 10.865595 11.965070 2.407194 2.793273 1.391305 2.424317 0.000000 1.758197 8.758521 9.166389 9.736382 9.567658 4.147521 10.891277 11.767634 12.745304 8.782222 7.412621 9.578231 8.877289 7.376072 6.326590 6.287695 5.040791 5.016311 8.695723 11.549409 12.808758 2.764627 2.403524 2.404541 1.391385 1.393119 0.000000 10.649331 5.328526 5.172592 3.814849 3.386117 6.148123 2.063566 3.316941 3.924374 2.182855 2.699416 1.090683 2.809820 3.667140 3.086095 4.655597 4.217688 4.893048 4.324777 2.653124 4.148314 6.975295 7.714632 7.432288 8.779379 8.525389 9.133142 0.000000 11.435752 4.085769 3.986673 2.237899 2.686674 6.270745 2.080279 2.755544 4.187800 2.181432 2.736444 1.087683 3.476227 3.109775 3.765196 4.303217 4.804539 5.026829 3.126208 3.222077 3.899649 7.348102 8.199951 7.862947 9.407210 9.109200 9.802975 1.774540 0.000000 9.937619 6.528240 5.647349 5.230765 3.364765 6.487160 3.127416 3.973511 4.393073 2.216069 2.942622 2.744212 1.092661 4.352067 2.809576 5.278108 4.113365 5.192792 5.292869 3.460822 4.586283 6.951205 7.862083 6.922239 8.659242 7.807201 8.621804 2.588739 3.779744 0.000000 11.303150 6.529324 5.211775 4.950006 2.562559 7.510184 2.636773 2.867537 3.652100 2.151377 3.486835 2.820401 1.090826 4.694776 3.953482 5.883806 5.323555 6.152257 5.181914 3.164484 3.428687 8.124149 9.176676 8.019786 10.043703 8.990831 9.946903 3.270112 3.766049 1.763662 0.000000 9.734046 6.082337 4.750952 5.032739 2.688385 6.264101 3.954100 4.319332 5.347128 2.166352 2.759681 3.479469 1.090297 3.972574 2.899108 4.908793 4.111505 4.973560 4.793394 4.649769 5.111176 6.726557 7.857072 6.444657 8.637849 7.368179 8.407531 3.761054 4.313448 1.780185 1.765518 0.000000 8.028384 5.744335 5.308470 5.096353 3.928182 4.548068 4.453021 5.397329 6.151573 2.686635 2.146530 3.404620 2.476386 3.385036 1.080797 3.825421 2.115404 3.355002 4.749661 5.022380 6.278469 4.911303 5.795693 4.964556 6.605098 5.880849 6.629391 3.004934 4.101713 2.068629 3.535690 2.544783 0.000000 8.313515 2.219913 3.348594 3.759379 4.930107 2.519491 6.752500 7.208999 8.946261 4.774560 3.421488 5.368853 5.942851 2.157854 3.824915 1.080225 3.367890 2.122322 2.621599 7.912056 8.508928 3.846124 4.854514 4.491819 6.152896 5.869371 6.567664 5.539909 4.952261 6.319921 6.813239 5.875937 4.905098 0.000000 12.048843 4.740199 3.313084 2.946907 0.971516 7.249523 2.532929 2.035749 4.138538 1.957320 3.204616 2.475888 2.728371 3.716710 4.402319 5.101567 5.633825 5.916245 3.441220 3.762438 3.235139 8.206153 9.339243 8.296771 10.431537 9.503256 10.492455 3.515885 2.687766 3.662157 2.518782 3.215632 4.602556 5.747461 0.000000 5.815526 5.933764 6.081121 6.131348 5.708128 2.720688 6.609150 7.562407 8.450567 4.671577 3.428855 5.332861 4.816204 3.887024 2.151261 3.390208 1.082188 2.154280 5.406967 7.244202 8.557415 2.649263 3.404571 2.881101 4.175783 3.753241 4.308229 4.850425 5.687501 4.496361 5.902674 4.633422 2.432724 4.265999 6.539609 0.000000 12.598840 7.637003 7.218412 5.792979 4.908743 8.620514 2.136729 3.235083 2.148071 4.002972 5.044122 2.884661 3.871792 6.119055 5.316457 7.189670 6.517931 7.372037 6.569937 1.079296 3.152904 9.324570 9.987634 9.683729 10.931929 10.647211 11.226002 2.554247 3.603280 3.443340 3.662110 4.936400 4.839824 8.075434 4.582552 6.956603 0.000000 15.194061 8.025825 6.884759 5.914905 4.678728 10.646181 3.137763 2.103546 2.151724 4.995680 6.488313 4.477001 5.027639 7.211775 7.413961 8.594038 8.766944 9.291057 6.886432 3.137898 1.079072 11.558452 12.549715 11.706690 13.605479 12.824842 13.720354 5.199274 4.795704 5.486753 4.133016 5.808168 7.220557 9.264233 3.753023 9.508894 4.166028 0.000000 4.887864 6.875302 7.986591 7.957474 8.638165 2.579386 9.561043 10.518453 11.547759 7.792488 6.321191 8.143111 8.380953 5.963817 5.506873 4.746378 4.175945 3.683040 7.121118 10.269410 11.623393 2.139041 1.082786 3.394170 2.160860 3.875862 3.393725 7.639579 8.063528 8.131299 9.455676 8.279772 6.102256 4.828090 9.478076 3.838692 9.919976 12.590602 0.000000 4.881100 6.144437 6.063203 7.046158 6.617982 2.665324 8.534205 9.149906 10.487159 6.141565 4.810448 7.252269 6.355341 4.673593 4.081724 3.785986 3.072153 2.862084 5.878191 9.423142 10.276830 2.149272 3.398346 1.083049 3.878004 2.153955 3.391548 7.137311 7.457077 6.454837 7.373771 5.739961 4.638092 4.172559 7.582176 2.994926 9.380881 11.071741 4.280101 0.000000 2.862790 9.154636 9.996615 10.189389 10.463953 4.527523 11.414945 12.413289 13.280187 9.560520 8.143639 10.058112 9.836666 8.004949 7.083027 6.829489 5.737448 5.586241 9.280589 12.006553 13.449114 3.392280 2.155004 3.877231 1.082234 3.402086 2.148934 9.480058 10.157398 9.473893 10.923970 9.575394 7.432954 6.998679 11.341102 5.021997 11.568832 14.425672 2.501535 4.960205 0.000000 2.861372 8.608518 8.524620 9.481344 8.852830 4.569574 10.553458 11.260284 12.352183 8.253478 7.019878 9.335888 8.161497 7.082216 6.025712 6.188872 4.977381 5.070900 8.351777 11.274925 12.286879 3.392775 3.875523 2.152975 3.401565 1.082307 2.150099 9.065174 9.668479 8.063012 9.162724 7.469493 6.269757 6.554112 9.794991 4.396693 11.094322 13.103582 4.958138 2.490625 4.290331 0.000000 C18H15ClF3N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3631213 0.0667370 0.0598166 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= 692 RedAO= T EigKep= 1.06D-06 NBF= 692 NBsUse= 689 1.00D-06 EigRej= 8.13D-07 NBFU= 689 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= 698 698 698 698 698 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.79088165912 -1769.79088165891 0.000000000209 -1769.79088166 2 1.763826543280e+03 -9.277638736392e+03 3.185030703055e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5307352839 LenY= 5306835159 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. PT1794.400S Wed Sep 1 22:41:11 2021 GINC-CIBELES2-325 PAULAPLA 01-Sep-2021 0 Wavefunction mefentrifluconazole CONF97 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1769.7908817 RMSD=2.458e-10 Dipole=-1.4170714,0.7371268,0.4774369 Quadrupole=-9.5916032,-0.9807119,10.5723151,-2.6489536,-3.365802,-0.974863 PG=C01 [X(C18H15Cl1F3N3O2)] 0 -7.6276081948 -1.3959282689 -1.3021877467 0 2.564003726 -2.7790576444 0.8279606428 0 3.1911153486 -1.8114057652 -0.9955074876 0 3.5901352178 -0.8902149106 0.947064648 0 3.2606459881 0.8981329348 -1.0382365282 0 -2.0764904083 -2.1561088229 0.5639909091 0 3.7143502088 3.0710518297 0.9726735692 0 4.8728792439 2.8465872406 0.298249913 0 4.7954147125 4.9803731223 1.0349320996 0 2.2180100415 1.5432478167 -0.3255022217 0 1.1045892907 0.5087245061 -0.0929927008 0 2.7031888164 2.0263614802 1.0740640395 0 1.7538509924 2.7539322822 -1.1582789175 0 1.3128638144 -0.8706927661 0.1575772202 0 -0.2218557427 0.9547363466 -0.0903472347 0 0.2202371366 -1.7195012454 0.3431961306 0 -1.3121508065 0.116870386 0.1145166088 0 -1.0832120353 -1.2373637715 0.3179276598 0 2.6712389499 -1.5649294282 0.218433963 0 3.6894606786 4.3514090075 1.3956368175 0 5.483507075 4.0207151735 0.364301073 0 -3.3614459303 -1.9205342154 0.1051211111 0 -4.4033469728 -2.0164841588 1.0208231055 0 -3.6163992017 -1.6752775541 -1.243080607 0 -5.7187370363 -1.8604203703 0.5894427027 0 -4.9284572059 -1.5103663546 -1.6755589068 0 -5.9697594783 -1.603741615 -0.7548246746 0 1.8630264004 2.4416076312 1.6319943582 0 3.1196936669 1.188703013 1.6289565983 0 1.0494525789 3.401324633 -0.6304399488 0 2.628899802 3.3530510642 -1.4137140311 0 1.2982567497 2.4074679345 -2.0862573092 0 -0.4284448396 2.0017098326 -0.2614887388 0 0.3654150099 -2.7750500537 0.5210314823 0 4.090370456 1.3748517216 -0.8704879648 0 -2.3184872045 0.5147956686 0.1058996868 0 2.8662672472 4.7681893626 1.9555720952 0 6.4525264248 4.1826404612 -0.0819920475 0 -4.1765444746 -2.2170617803 2.0604169501 0 -2.7940190271 -1.6150380681 -1.9452614615 0 -6.5398113504 -1.934151747 1.2906060781 0 -5.1429756991 -1.3212039571 -2.719392454 Gaussian 16 1-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C18H15ClF3N3O2)] 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 0 0 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/mefentrifluconazole/gas/CONF9 #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 mefentrifluconazole CONF97 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 19 19 19 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2559.0381955256 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0475871269 0.000000 10.503311 0.000000 10.831041 2.157465 0.000000 11.452190 2.152872 2.186640 0.000000 11.130430 4.182073 2.710767 2.692243 0.000000 5.905540 4.689556 5.504410 5.818924 6.354569 0.000000 12.400360 5.963893 5.290170 3.963297 2.995193 7.811790 0.000000 13.297463 6.104046 5.118499 4.003759 2.860414 8.566874 1.359199 0.000000 14.158066 8.076559 7.268062 5.993682 4.828895 9.918379 2.195014 2.258704 0.000000 10.321282 4.486927 3.556619 3.069836 1.418187 5.737523 2.501695 3.022597 4.506398 0.000000 9.018932 3.713160 3.248250 3.035900 2.386149 4.201456 3.809464 4.451818 5.906780 1.537532 0.000000 11.139300 4.813730 4.387443 3.051102 2.458754 6.371700 1.457431 2.445857 3.620100 1.558070 2.494146 0.000000 10.259329 5.934263 4.789001 4.591756 2.393498 6.461132 2.912916 3.443603 4.361000 1.541012 2.568527 2.532579 0.000000 9.074074 2.378365 2.396325 2.410319 2.890081 3.647628 4.687096 5.148948 6.865339 2.622931 1.417376 3.341538 3.881218 0.000000 7.863800 4.748212 4.485446 4.360200 3.609642 3.680378 4.593748 5.448526 6.530315 2.520831 1.399425 3.325676 2.877673 2.397712 0.000000 8.025002 2.617422 3.259861 3.522582 4.243165 2.348262 5.962757 6.519069 8.142424 3.883785 2.436664 4.553098 4.961654 1.395981 2.744987 0.000000 6.646850 4.890805 5.022928 5.073437 4.780134 2.439811 5.893160 6.763114 7.861500 3.832780 2.457080 4.548609 4.239631 2.804966 1.390227 2.402659 0.000000 6.743815 3.992385 4.508271 4.728266 5.026791 1.375224 6.481338 7.221777 8.586769 4.363928 2.829161 5.055737 5.114544 2.429267 2.390382 1.389991 1.388430 0.000000 10.411873 1.362765 1.343382 1.352964 2.827242 4.796857 4.811370 4.931031 6.929630 3.187797 2.617521 3.691950 4.624879 1.526713 3.848904 2.459038 4.325118 3.770027 0.000000 12.976370 7.241026 6.629193 5.261721 4.246497 8.734164 1.348641 2.206632 1.322436 3.607389 4.864545 2.545975 3.580643 5.869527 5.389242 7.071004 6.677477 7.427937 6.117650 0.000000 14.283506 7.414539 6.412314 5.295442 4.081512 9.764558 2.098069 1.325068 1.357999 4.156578 5.631884 3.494478 4.222952 6.431397 6.492927 7.787974 7.841133 8.412571 6.255362 2.095618 0.000000 4.522817 6.030797 6.645250 7.077776 7.287266 1.384618 8.702613 9.516662 10.724805 6.581303 5.087830 7.300454 7.043655 4.791043 4.261739 3.595212 2.889761 2.387961 6.044219 9.524599 10.658274 0.000000 4.022105 7.011611 7.860248 8.072774 8.454082 2.375385 9.580310 10.498569 11.557397 7.637189 6.160733 8.176202 8.088043 5.893479 5.248592 4.682404 3.863688 3.482009 7.134248 10.304566 11.602960 1.390422 0.000000 4.021359 6.610970 6.813375 7.572793 7.345621 2.422401 9.009833 9.741191 10.965657 6.726157 5.327316 7.681698 6.961658 5.187180 4.446200 4.151868 3.219383 3.007583 6.456206 9.831550 10.855243 1.393844 2.420944 0.000000 2.727234 8.336941 9.049859 9.366125 9.533534 3.654318 10.651264 11.594095 12.551586 8.684125 7.255091 9.288206 8.954683 7.114034 6.213125 5.945747 4.853168 4.685084 8.403372 11.302697 12.654198 2.407281 1.393089 2.795039 0.000000 2.727255 8.000885 8.153561 8.934717 8.559700 3.683243 10.134133 10.906198 12.001256 7.887915 6.555829 8.849344 7.943870 6.536334 5.544522 5.534272 4.350855 4.339865 7.832341 10.865595 11.965070 2.407194 2.793273 1.391305 2.424317 0.000000 1.758197 8.758521 9.166389 9.736382 9.567658 4.147521 10.891277 11.767634 12.745304 8.782222 7.412621 9.578231 8.877289 7.376072 6.326590 6.287695 5.040791 5.016311 8.695723 11.549409 12.808758 2.764627 2.403524 2.404541 1.391385 1.393119 0.000000 10.649331 5.328526 5.172592 3.814849 3.386117 6.148123 2.063566 3.316941 3.924374 2.182855 2.699416 1.090683 2.809820 3.667140 3.086095 4.655597 4.217688 4.893048 4.324777 2.653124 4.148314 6.975295 7.714632 7.432288 8.779379 8.525389 9.133142 0.000000 11.435752 4.085769 3.986673 2.237899 2.686674 6.270745 2.080279 2.755544 4.187800 2.181432 2.736444 1.087683 3.476227 3.109775 3.765196 4.303217 4.804539 5.026829 3.126208 3.222077 3.899649 7.348102 8.199951 7.862947 9.407210 9.109200 9.802975 1.774540 0.000000 9.937619 6.528240 5.647349 5.230765 3.364765 6.487160 3.127416 3.973511 4.393073 2.216069 2.942622 2.744212 1.092661 4.352067 2.809576 5.278108 4.113365 5.192792 5.292869 3.460822 4.586283 6.951205 7.862083 6.922239 8.659242 7.807201 8.621804 2.588739 3.779744 0.000000 11.303150 6.529324 5.211775 4.950006 2.562559 7.510184 2.636773 2.867537 3.652100 2.151377 3.486835 2.820401 1.090826 4.694776 3.953482 5.883806 5.323555 6.152257 5.181914 3.164484 3.428687 8.124149 9.176676 8.019786 10.043703 8.990831 9.946903 3.270112 3.766049 1.763662 0.000000 9.734046 6.082337 4.750952 5.032739 2.688385 6.264101 3.954100 4.319332 5.347128 2.166352 2.759681 3.479469 1.090297 3.972574 2.899108 4.908793 4.111505 4.973560 4.793394 4.649769 5.111176 6.726557 7.857072 6.444657 8.637849 7.368179 8.407531 3.761054 4.313448 1.780185 1.765518 0.000000 8.028384 5.744335 5.308470 5.096353 3.928182 4.548068 4.453021 5.397329 6.151573 2.686635 2.146530 3.404620 2.476386 3.385036 1.080797 3.825421 2.115404 3.355002 4.749661 5.022380 6.278469 4.911303 5.795693 4.964556 6.605098 5.880849 6.629391 3.004934 4.101713 2.068629 3.535690 2.544783 0.000000 8.313515 2.219913 3.348594 3.759379 4.930107 2.519491 6.752500 7.208999 8.946261 4.774560 3.421488 5.368853 5.942851 2.157854 3.824915 1.080225 3.367890 2.122322 2.621599 7.912056 8.508928 3.846124 4.854514 4.491819 6.152896 5.869371 6.567664 5.539909 4.952261 6.319921 6.813239 5.875937 4.905098 0.000000 12.048843 4.740199 3.313084 2.946907 0.971516 7.249523 2.532929 2.035749 4.138538 1.957320 3.204616 2.475888 2.728371 3.716710 4.402319 5.101567 5.633825 5.916245 3.441220 3.762438 3.235139 8.206153 9.339243 8.296771 10.431537 9.503256 10.492455 3.515885 2.687766 3.662157 2.518782 3.215632 4.602556 5.747461 0.000000 5.815526 5.933764 6.081121 6.131348 5.708128 2.720688 6.609150 7.562407 8.450567 4.671577 3.428855 5.332861 4.816204 3.887024 2.151261 3.390208 1.082188 2.154280 5.406967 7.244202 8.557415 2.649263 3.404571 2.881101 4.175783 3.753241 4.308229 4.850425 5.687501 4.496361 5.902674 4.633422 2.432724 4.265999 6.539609 0.000000 12.598840 7.637003 7.218412 5.792979 4.908743 8.620514 2.136729 3.235083 2.148071 4.002972 5.044122 2.884661 3.871792 6.119055 5.316457 7.189670 6.517931 7.372037 6.569937 1.079296 3.152904 9.324570 9.987634 9.683729 10.931929 10.647211 11.226002 2.554247 3.603280 3.443340 3.662110 4.936400 4.839824 8.075434 4.582552 6.956603 0.000000 15.194061 8.025825 6.884759 5.914905 4.678728 10.646181 3.137763 2.103546 2.151724 4.995680 6.488313 4.477001 5.027639 7.211775 7.413961 8.594038 8.766944 9.291057 6.886432 3.137898 1.079072 11.558452 12.549715 11.706690 13.605479 12.824842 13.720354 5.199274 4.795704 5.486753 4.133016 5.808168 7.220557 9.264233 3.753023 9.508894 4.166028 0.000000 4.887864 6.875302 7.986591 7.957474 8.638165 2.579386 9.561043 10.518453 11.547759 7.792488 6.321191 8.143111 8.380953 5.963817 5.506873 4.746378 4.175945 3.683040 7.121118 10.269410 11.623393 2.139041 1.082786 3.394170 2.160860 3.875862 3.393725 7.639579 8.063528 8.131299 9.455676 8.279772 6.102256 4.828090 9.478076 3.838692 9.919976 12.590602 0.000000 4.881100 6.144437 6.063203 7.046158 6.617982 2.665324 8.534205 9.149906 10.487159 6.141565 4.810448 7.252269 6.355341 4.673593 4.081724 3.785986 3.072153 2.862084 5.878191 9.423142 10.276830 2.149272 3.398346 1.083049 3.878004 2.153955 3.391548 7.137311 7.457077 6.454837 7.373771 5.739961 4.638092 4.172559 7.582176 2.994926 9.380881 11.071741 4.280101 0.000000 2.862790 9.154636 9.996615 10.189389 10.463953 4.527523 11.414945 12.413289 13.280187 9.560520 8.143639 10.058112 9.836666 8.004949 7.083027 6.829489 5.737448 5.586241 9.280589 12.006553 13.449114 3.392280 2.155004 3.877231 1.082234 3.402086 2.148934 9.480058 10.157398 9.473893 10.923970 9.575394 7.432954 6.998679 11.341102 5.021997 11.568832 14.425672 2.501535 4.960205 0.000000 2.861372 8.608518 8.524620 9.481344 8.852830 4.569574 10.553458 11.260284 12.352183 8.253478 7.019878 9.335888 8.161497 7.082216 6.025712 6.188872 4.977381 5.070900 8.351777 11.274925 12.286879 3.392775 3.875523 2.152975 3.401565 1.082307 2.150099 9.065174 9.668479 8.063012 9.162724 7.469493 6.269757 6.554112 9.794991 4.396693 11.094322 13.103582 4.958138 2.490625 4.290331 0.000000 C18H15ClF3N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3631213 0.0667370 0.0598166 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= 692 RedAO= T EigKep= 1.06D-06 NBF= 692 NBsUse= 689 1.00D-06 EigRej= 8.13D-07 NBFU= 689 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= 698 698 698 698 698 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.79088165913 -1769.79088165906 0.000000000068 -1769.79088166 2 1.763826543280e+03 -9.277638736392e+03 3.185030703054e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5307352839 LenY= 5306835159 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.4956 275.79 0.0239 0.000 102 103 0.67695 -1769.62567242 2 Singlet-A 4.8302 256.69 0.2377 0.000 102 104 0.62817 102 105 -0.17354 102 106 -0.11059 3 Singlet-A 4.9665 249.64 0.1437 0.000 97 104 0.13948 101 103 0.23715 102 104 0.23497 102 105 0.55539 102 106 0.11439 4 Singlet-A 5.1019 243.02 0.0155 0.000 101 103 0.57809 102 105 -0.33431 102 106 0.17326 5 Singlet-A 5.3101 233.49 0.0136 0.000 101 103 -0.19278 101 104 0.26196 101 105 0.10885 102 106 0.58322 6 Singlet-A 5.4092 229.21 0.0686 0.000 98 103 -0.13022 99 103 -0.11480 100 103 -0.18765 100 104 -0.11682 100 105 -0.12039 101 104 0.47132 101 105 -0.35247 102 104 -0.10106 7 Singlet-A 5.5583 223.06 0.0170 0.000 98 103 0.21820 99 103 0.36579 99 104 0.22945 100 103 0.19806 100 105 -0.11224 101 104 -0.10912 101 105 -0.34471 101 106 -0.14491 8 Singlet-A 5.6070 221.12 0.0015 0.000 99 103 0.11826 100 103 0.13002 101 107 -0.12359 102 106 -0.11548 102 107 0.61955 102 108 0.13973 9 Singlet-A 5.6318 220.15 0.0091 0.000 97 103 0.18243 99 103 -0.16306 100 103 -0.24775 101 104 -0.30612 101 105 -0.24003 101 106 -0.11074 102 106 0.14162 102 107 0.10714 102 108 0.36147 102 109 -0.11441 10 Singlet-A 5.7018 217.45 0.0122 0.000 97 103 -0.10936 100 103 0.23040 101 104 0.13842 101 106 0.14724 101 109 -0.10973 102 107 -0.23067 102 108 0.43827 102 109 -0.30085 PT60737.800S Wed Sep 1 23:15:06 2021 GINC-CIBELES2-325 PAULAPLA 01-Sep-2021 0 Electronic spectrum mefentrifluconazole CONF97 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1769.7908817 RMSD=2.791e-10 PG=C01 [X(C18H15Cl1F3N3O2)] 0 -7.6276081948 -1.3959282689 -1.3021877467 0 2.564003726 -2.7790576444 0.8279606428 0 3.1911153486 -1.8114057652 -0.9955074876 0 3.5901352178 -0.8902149106 0.947064648 0 3.2606459881 0.8981329348 -1.0382365282 0 -2.0764904083 -2.1561088229 0.5639909091 0 3.7143502088 3.0710518297 0.9726735692 0 4.8728792439 2.8465872406 0.298249913 0 4.7954147125 4.9803731223 1.0349320996 0 2.2180100415 1.5432478167 -0.3255022217 0 1.1045892907 0.5087245061 -0.0929927008 0 2.7031888164 2.0263614802 1.0740640395 0 1.7538509924 2.7539322822 -1.1582789175 0 1.3128638144 -0.8706927661 0.1575772202 0 -0.2218557427 0.9547363466 -0.0903472347 0 0.2202371366 -1.7195012454 0.3431961306 0 -1.3121508065 0.116870386 0.1145166088 0 -1.0832120353 -1.2373637715 0.3179276598 0 2.6712389499 -1.5649294282 0.218433963 0 3.6894606786 4.3514090075 1.3956368175 0 5.483507075 4.0207151735 0.364301073 0 -3.3614459303 -1.9205342154 0.1051211111 0 -4.4033469728 -2.0164841588 1.0208231055 0 -3.6163992017 -1.6752775541 -1.243080607 0 -5.7187370363 -1.8604203703 0.5894427027 0 -4.9284572059 -1.5103663546 -1.6755589068 0 -5.9697594783 -1.603741615 -0.7548246746 0 1.8630264004 2.4416076312 1.6319943582 0 3.1196936669 1.188703013 1.6289565983 0 1.0494525789 3.401324633 -0.6304399488 0 2.628899802 3.3530510642 -1.4137140311 0 1.2982567497 2.4074679345 -2.0862573092 0 -0.4284448396 2.0017098326 -0.2614887388 0 0.3654150099 -2.7750500537 0.5210314823 0 4.090370456 1.3748517216 -0.8704879648 0 -2.3184872045 0.5147956686 0.1058996868 0 2.8662672472 4.7681893626 1.9555720952 0 6.4525264248 4.1826404612 -0.0819920475 0 -4.1765444746 -2.2170617803 2.0604169501 0 -2.7940190271 -1.6150380681 -1.9452614615 0 -6.5398113504 -1.934151747 1.2906060781 0 -5.1429756991 -1.3212039571 -2.719392454 Gaussian 16 1-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C18H15ClF3N3O2)] 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 0 0 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/mefentrifluconazole/gas/CONF9 #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 mefentrifluconazole CONF97 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 19 19 19 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1358 A 1196 A 1196 1748 1358 102 102 2559.0381955256 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0475871269 0.000000 10.503311 0.000000 10.831041 2.157465 0.000000 11.452190 2.152872 2.186640 0.000000 11.130430 4.182073 2.710767 2.692243 0.000000 5.905540 4.689556 5.504410 5.818924 6.354569 0.000000 12.400360 5.963893 5.290170 3.963297 2.995193 7.811790 0.000000 13.297463 6.104046 5.118499 4.003759 2.860414 8.566874 1.359199 0.000000 14.158066 8.076559 7.268062 5.993682 4.828895 9.918379 2.195014 2.258704 0.000000 10.321282 4.486927 3.556619 3.069836 1.418187 5.737523 2.501695 3.022597 4.506398 0.000000 9.018932 3.713160 3.248250 3.035900 2.386149 4.201456 3.809464 4.451818 5.906780 1.537532 0.000000 11.139300 4.813730 4.387443 3.051102 2.458754 6.371700 1.457431 2.445857 3.620100 1.558070 2.494146 0.000000 10.259329 5.934263 4.789001 4.591756 2.393498 6.461132 2.912916 3.443603 4.361000 1.541012 2.568527 2.532579 0.000000 9.074074 2.378365 2.396325 2.410319 2.890081 3.647628 4.687096 5.148948 6.865339 2.622931 1.417376 3.341538 3.881218 0.000000 7.863800 4.748212 4.485446 4.360200 3.609642 3.680378 4.593748 5.448526 6.530315 2.520831 1.399425 3.325676 2.877673 2.397712 0.000000 8.025002 2.617422 3.259861 3.522582 4.243165 2.348262 5.962757 6.519069 8.142424 3.883785 2.436664 4.553098 4.961654 1.395981 2.744987 0.000000 6.646850 4.890805 5.022928 5.073437 4.780134 2.439811 5.893160 6.763114 7.861500 3.832780 2.457080 4.548609 4.239631 2.804966 1.390227 2.402659 0.000000 6.743815 3.992385 4.508271 4.728266 5.026791 1.375224 6.481338 7.221777 8.586769 4.363928 2.829161 5.055737 5.114544 2.429267 2.390382 1.389991 1.388430 0.000000 10.411873 1.362765 1.343382 1.352964 2.827242 4.796857 4.811370 4.931031 6.929630 3.187797 2.617521 3.691950 4.624879 1.526713 3.848904 2.459038 4.325118 3.770027 0.000000 12.976370 7.241026 6.629193 5.261721 4.246497 8.734164 1.348641 2.206632 1.322436 3.607389 4.864545 2.545975 3.580643 5.869527 5.389242 7.071004 6.677477 7.427937 6.117650 0.000000 14.283506 7.414539 6.412314 5.295442 4.081512 9.764558 2.098069 1.325068 1.357999 4.156578 5.631884 3.494478 4.222952 6.431397 6.492927 7.787974 7.841133 8.412571 6.255362 2.095618 0.000000 4.522817 6.030797 6.645250 7.077776 7.287266 1.384618 8.702613 9.516662 10.724805 6.581303 5.087830 7.300454 7.043655 4.791043 4.261739 3.595212 2.889761 2.387961 6.044219 9.524599 10.658274 0.000000 4.022105 7.011611 7.860248 8.072774 8.454082 2.375385 9.580310 10.498569 11.557397 7.637189 6.160733 8.176202 8.088043 5.893479 5.248592 4.682404 3.863688 3.482009 7.134248 10.304566 11.602960 1.390422 0.000000 4.021359 6.610970 6.813375 7.572793 7.345621 2.422401 9.009833 9.741191 10.965657 6.726157 5.327316 7.681698 6.961658 5.187180 4.446200 4.151868 3.219383 3.007583 6.456206 9.831550 10.855243 1.393844 2.420944 0.000000 2.727234 8.336941 9.049859 9.366125 9.533534 3.654318 10.651264 11.594095 12.551586 8.684125 7.255091 9.288206 8.954683 7.114034 6.213125 5.945747 4.853168 4.685084 8.403372 11.302697 12.654198 2.407281 1.393089 2.795039 0.000000 2.727255 8.000885 8.153561 8.934717 8.559700 3.683243 10.134133 10.906198 12.001256 7.887915 6.555829 8.849344 7.943870 6.536334 5.544522 5.534272 4.350855 4.339865 7.832341 10.865595 11.965070 2.407194 2.793273 1.391305 2.424317 0.000000 1.758197 8.758521 9.166389 9.736382 9.567658 4.147521 10.891277 11.767634 12.745304 8.782222 7.412621 9.578231 8.877289 7.376072 6.326590 6.287695 5.040791 5.016311 8.695723 11.549409 12.808758 2.764627 2.403524 2.404541 1.391385 1.393119 0.000000 10.649331 5.328526 5.172592 3.814849 3.386117 6.148123 2.063566 3.316941 3.924374 2.182855 2.699416 1.090683 2.809820 3.667140 3.086095 4.655597 4.217688 4.893048 4.324777 2.653124 4.148314 6.975295 7.714632 7.432288 8.779379 8.525389 9.133142 0.000000 11.435752 4.085769 3.986673 2.237899 2.686674 6.270745 2.080279 2.755544 4.187800 2.181432 2.736444 1.087683 3.476227 3.109775 3.765196 4.303217 4.804539 5.026829 3.126208 3.222077 3.899649 7.348102 8.199951 7.862947 9.407210 9.109200 9.802975 1.774540 0.000000 9.937619 6.528240 5.647349 5.230765 3.364765 6.487160 3.127416 3.973511 4.393073 2.216069 2.942622 2.744212 1.092661 4.352067 2.809576 5.278108 4.113365 5.192792 5.292869 3.460822 4.586283 6.951205 7.862083 6.922239 8.659242 7.807201 8.621804 2.588739 3.779744 0.000000 11.303150 6.529324 5.211775 4.950006 2.562559 7.510184 2.636773 2.867537 3.652100 2.151377 3.486835 2.820401 1.090826 4.694776 3.953482 5.883806 5.323555 6.152257 5.181914 3.164484 3.428687 8.124149 9.176676 8.019786 10.043703 8.990831 9.946903 3.270112 3.766049 1.763662 0.000000 9.734046 6.082337 4.750952 5.032739 2.688385 6.264101 3.954100 4.319332 5.347128 2.166352 2.759681 3.479469 1.090297 3.972574 2.899108 4.908793 4.111505 4.973560 4.793394 4.649769 5.111176 6.726557 7.857072 6.444657 8.637849 7.368179 8.407531 3.761054 4.313448 1.780185 1.765518 0.000000 8.028384 5.744335 5.308470 5.096353 3.928182 4.548068 4.453021 5.397329 6.151573 2.686635 2.146530 3.404620 2.476386 3.385036 1.080797 3.825421 2.115404 3.355002 4.749661 5.022380 6.278469 4.911303 5.795693 4.964556 6.605098 5.880849 6.629391 3.004934 4.101713 2.068629 3.535690 2.544783 0.000000 8.313515 2.219913 3.348594 3.759379 4.930107 2.519491 6.752500 7.208999 8.946261 4.774560 3.421488 5.368853 5.942851 2.157854 3.824915 1.080225 3.367890 2.122322 2.621599 7.912056 8.508928 3.846124 4.854514 4.491819 6.152896 5.869371 6.567664 5.539909 4.952261 6.319921 6.813239 5.875937 4.905098 0.000000 12.048843 4.740199 3.313084 2.946907 0.971516 7.249523 2.532929 2.035749 4.138538 1.957320 3.204616 2.475888 2.728371 3.716710 4.402319 5.101567 5.633825 5.916245 3.441220 3.762438 3.235139 8.206153 9.339243 8.296771 10.431537 9.503256 10.492455 3.515885 2.687766 3.662157 2.518782 3.215632 4.602556 5.747461 0.000000 5.815526 5.933764 6.081121 6.131348 5.708128 2.720688 6.609150 7.562407 8.450567 4.671577 3.428855 5.332861 4.816204 3.887024 2.151261 3.390208 1.082188 2.154280 5.406967 7.244202 8.557415 2.649263 3.404571 2.881101 4.175783 3.753241 4.308229 4.850425 5.687501 4.496361 5.902674 4.633422 2.432724 4.265999 6.539609 0.000000 12.598840 7.637003 7.218412 5.792979 4.908743 8.620514 2.136729 3.235083 2.148071 4.002972 5.044122 2.884661 3.871792 6.119055 5.316457 7.189670 6.517931 7.372037 6.569937 1.079296 3.152904 9.324570 9.987634 9.683729 10.931929 10.647211 11.226002 2.554247 3.603280 3.443340 3.662110 4.936400 4.839824 8.075434 4.582552 6.956603 0.000000 15.194061 8.025825 6.884759 5.914905 4.678728 10.646181 3.137763 2.103546 2.151724 4.995680 6.488313 4.477001 5.027639 7.211775 7.413961 8.594038 8.766944 9.291057 6.886432 3.137898 1.079072 11.558452 12.549715 11.706690 13.605479 12.824842 13.720354 5.199274 4.795704 5.486753 4.133016 5.808168 7.220557 9.264233 3.753023 9.508894 4.166028 0.000000 4.887864 6.875302 7.986591 7.957474 8.638165 2.579386 9.561043 10.518453 11.547759 7.792488 6.321191 8.143111 8.380953 5.963817 5.506873 4.746378 4.175945 3.683040 7.121118 10.269410 11.623393 2.139041 1.082786 3.394170 2.160860 3.875862 3.393725 7.639579 8.063528 8.131299 9.455676 8.279772 6.102256 4.828090 9.478076 3.838692 9.919976 12.590602 0.000000 4.881100 6.144437 6.063203 7.046158 6.617982 2.665324 8.534205 9.149906 10.487159 6.141565 4.810448 7.252269 6.355341 4.673593 4.081724 3.785986 3.072153 2.862084 5.878191 9.423142 10.276830 2.149272 3.398346 1.083049 3.878004 2.153955 3.391548 7.137311 7.457077 6.454837 7.373771 5.739961 4.638092 4.172559 7.582176 2.994926 9.380881 11.071741 4.280101 0.000000 2.862790 9.154636 9.996615 10.189389 10.463953 4.527523 11.414945 12.413289 13.280187 9.560520 8.143639 10.058112 9.836666 8.004949 7.083027 6.829489 5.737448 5.586241 9.280589 12.006553 13.449114 3.392280 2.155004 3.877231 1.082234 3.402086 2.148934 9.480058 10.157398 9.473893 10.923970 9.575394 7.432954 6.998679 11.341102 5.021997 11.568832 14.425672 2.501535 4.960205 0.000000 2.861372 8.608518 8.524620 9.481344 8.852830 4.569574 10.553458 11.260284 12.352183 8.253478 7.019878 9.335888 8.161497 7.082216 6.025712 6.188872 4.977381 5.070900 8.351777 11.274925 12.286879 3.392775 3.875523 2.152975 3.401565 1.082307 2.150099 9.065174 9.668479 8.063012 9.162724 7.469493 6.269757 6.554112 9.794991 4.396693 11.094322 13.103582 4.958138 2.490625 4.290331 0.000000 C18H15ClF3N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3631213 0.0667370 0.0598166 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= 1196 RedAO= T EigKep= 1.16D-06 NBF= 1196 NBsUse= 1190 1.00D-06 EigRej= 8.47D-07 NBFU= 1190 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= 1313 1307 1307 1313 1313 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.79538319753 -1769.88499063799 -0.089607440460 -1769.88479007589 0.000200562100 -1769.88572387350 -0.000933797612 -1769.88577056582 -0.000046692319 -1769.88578264040 -0.000012074579 -1769.88578493661 -0.000002296205 -1769.88578499442 -0.000000057813 -1769.88578501701 -0.000000022594 -1769.88578501743 -0.000000000414 -1769.88578501784 -0.000000000410 -1769.88578501771 0.000000000129 -1769.88578502 12 1.763351331603e+03 -9.277837679876e+03 3.185609954856e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5304674829 LenY= 5302829307 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. PT52184.900S Wed Sep 1 23:44:15 2021 GINC-CIBELES2-325 PAULAPLA 01-Sep-2021 0 Single Point mefentrifluconazole CONF97 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1769.885785 RMSD=5.197e-09 Dipole=-1.332273,0.6807602,0.4728802 Quadrupole=-9.5298276,-0.8301139,10.3599415,-2.6316429,-3.3912989,-0.9295979 PG=C01 [X(C18H15Cl1F3N3O2)] 0 -7.6276081948 -1.3959282689 -1.3021877467 0 2.564003726 -2.7790576444 0.8279606428 0 3.1911153486 -1.8114057652 -0.9955074876 0 3.5901352178 -0.8902149106 0.947064648 0 3.2606459881 0.8981329348 -1.0382365282 0 -2.0764904083 -2.1561088229 0.5639909091 0 3.7143502088 3.0710518297 0.9726735692 0 4.8728792439 2.8465872406 0.298249913 0 4.7954147125 4.9803731223 1.0349320996 0 2.2180100415 1.5432478167 -0.3255022217 0 1.1045892907 0.5087245061 -0.0929927008 0 2.7031888164 2.0263614802 1.0740640395 0 1.7538509924 2.7539322822 -1.1582789175 0 1.3128638144 -0.8706927661 0.1575772202 0 -0.2218557427 0.9547363466 -0.0903472347 0 0.2202371366 -1.7195012454 0.3431961306 0 -1.3121508065 0.116870386 0.1145166088 0 -1.0832120353 -1.2373637715 0.3179276598 0 2.6712389499 -1.5649294282 0.218433963 0 3.6894606786 4.3514090075 1.3956368175 0 5.483507075 4.0207151735 0.364301073 0 -3.3614459303 -1.9205342154 0.1051211111 0 -4.4033469728 -2.0164841588 1.0208231055 0 -3.6163992017 -1.6752775541 -1.243080607 0 -5.7187370363 -1.8604203703 0.5894427027 0 -4.9284572059 -1.5103663546 -1.6755589068 0 -5.9697594783 -1.603741615 -0.7548246746 0 1.8630264004 2.4416076312 1.6319943582 0 3.1196936669 1.188703013 1.6289565983 0 1.0494525789 3.401324633 -0.6304399488 0 2.628899802 3.3530510642 -1.4137140311 0 1.2982567497 2.4074679345 -2.0862573092 0 -0.4284448396 2.0017098326 -0.2614887388 0 0.3654150099 -2.7750500537 0.5210314823 0 4.090370456 1.3748517216 -0.8704879648 0 -2.3184872045 0.5147956686 0.1058996868 0 2.8662672472 4.7681893626 1.9555720952 0 6.4525264248 4.1826404612 -0.0819920475 0 -4.1765444746 -2.2170617803 2.0604169501 0 -2.7940190271 -1.6150380681 -1.9452614615 0 -6.5398113504 -1.934151747 1.2906060781 0 -5.1429756991 -1.3212039571 -2.719392454