Gaussian 16 GINC-BELVIS8 PAULAPLA Optimization mefentrifluconazole CONF77 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-2616347/Gau-13934.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2616347/" chk=/home/paulapla/almacen/ADAMA/censo_results/mefentrifluconazole/gas/CONF77/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 CONF77 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 1.3281 1.3356 1.3445 1.3949 0.969 1.3591 1.3652 1.3365 1.4447 1.3374 1.3132 1.3102 1.3448 1.5304 1.5485 1.5368 1.4085 1.3935 1.0901 1.0887 1.0892 1.0901 1.0898 1.393 1.5196 1.381 1.0801 1.3854 1.08 1.3809 1.0818 1.0793 1.0785 1.3864 1.3891 1.3852 1.0819 1.3848 1.0824 1.3854 1.0811 1.3861 1.0811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 108.808 120.4127 120.6974 109.2887 129.9994 103.0329 102.7675 107.9595 112.1157 108.4755 106.5629 112.2914 109.4692 125.7169 117.3917 116.8555 112.3104 107.1941 109.0087 109.9012 110.5645 107.7006 110.2843 114.0568 109.5083 108.441 107.4174 106.8779 119.7711 125.6231 114.6045 123.451 119.4421 117.0932 121.4841 119.9456 118.5679 118.8703 120.7973 120.3314 122.781 117.6339 119.5164 109.0025 105.8302 112.779 104.9995 113.2383 110.451 110.394 123.1245 126.4799 114.5152 121.9012 123.5831 117.3703 122.295 120.2689 119.9667 119.7263 120.3059 119.7214 120.7451 119.5334 119.6955 120.0702 120.2325 119.8778 119.9071 120.2137 119.7901 119.7446 120.4651 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -158.8465 -41.7693 79.2347 -36.5992 146.433 139.3804 -43.5649 178.808 0.0592 -54.9771 -175.783 67.9071 123.4812 2.6753 -113.6345 -0.3127 -179.8715 -178.9083 1.533 0.2123 179.9456 0.4105 179.9509 -0.3937 179.8781 31.7797 -150.4741 -88.8372 88.9089 151.3123 -30.9415 66.19 -174.5762 -55.8138 -175.899 -56.6652 62.0972 -54.2391 64.9947 -176.2429 67.7334 -169.9692 -50.2683 -51.4976 70.7998 -169.4993 -169.6425 -47.345 72.3558 -179.9248 -0.3701 2.3183 -178.127 179.8437 1.2327 -2.2073 179.1817 -0.7316 179.8472 179.6665 0.2453 -76.8604 47.5174 164.9518 102.7144 -132.9077 -15.4733 0.4035 -179.2235 179.0448 -0.5822 -178.0551 -1.142 1.3739 178.2869 178.3772 1.3065 -1.994 -179.0647 176.9539 -2.6541 -0.1635 -179.7715 -177.4032 2.4651 -0.4317 179.4366 0.6551 -179.8314 -179.7391 -0.2256 0.5312 -179.8899 -179.3386 0.2403 179.5683 -0.5564 0.0556 179.9308 179.8368 -0.0385 0.2592 -179.6161 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2603.2149728643 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= 1.29D-06 NBF= 692 NBsUse= 689 1.00D-06 EigRej= 9.55D-07 NBFU= 689 Berny optimization. local minimum Step number 23 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00256 0.00303 0.00592 0.00674 0.00822 0.01420 0.01506 0.01660 0.02217 0.02231 0.02243 0.02245 0.02249 0.02263 0.02276 0.02277 0.02280 0.02280 0.02283 0.02284 0.02294 0.02309 0.02340 0.02566 0.02574 0.02622 0.02782 0.02869 0.04615 0.04806 0.05309 0.05338 0.05609 0.05838 0.06344 0.07156 0.08227 0.09553 0.11005 0.11950 0.12965 0.14897 0.15858 0.15942 0.15976 0.16000 0.16000 0.16002 0.16003 0.16010 0.16049 0.16104 0.16323 0.16747 0.17380 0.19493 0.21284 0.22011 0.22406 0.23079 0.23492 0.23740 0.23911 0.24082 0.24623 0.24793 0.24997 0.25293 0.25484 0.26291 0.27367 0.27554 0.28043 0.28706 0.29787 0.30181 0.32196 0.33919 0.34804 0.34876 0.34975 0.35022 0.35338 0.35740 0.35775 0.35789 0.35866 0.35869 0.36046 0.36114 0.36237 0.36507 0.37591 0.39625 0.42138 0.43261 0.43570 0.43731 0.44009 0.47267 0.47635 0.47880 0.48003 0.48132 0.48418 0.48972 0.49219 0.51715 0.52966 0.53688 0.54173 0.54208 0.56148 0.57150 0.58782 0.60384 0.61510 0.66984 0.75133 -4.60732355e-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 3.32206 2.53932 2.55570 2.57659 2.68004 1.83587 2.59763 2.61869 2.56852 2.75416 2.54852 2.50400 2.49905 2.56619 2.90552 2.94428 2.91220 2.67401 2.64874 2.06111 2.05544 2.06037 2.06473 2.06136 2.64365 2.88535 2.62174 2.04230 2.62704 2.04001 2.62296 2.04632 2.03958 2.03916 2.62724 2.63376 2.63221 2.04611 2.62908 2.04654 2.62933 2.04507 2.63226 2.04512 1.89402 2.09638 2.10294 1.90510 2.27315 1.79441 1.79504 1.87820 1.94293 1.88313 1.87398 1.97312 1.91312 2.18438 2.06182 2.03663 1.95601 1.87262 1.89847 1.91522 1.91636 1.90408 1.91371 1.98093 1.89257 1.90705 1.88661 1.88048 2.09848 2.18955 1.99506 2.15070 2.08279 2.04950 2.11337 2.09007 2.07970 2.07768 2.11851 2.08695 2.15025 2.04299 2.08862 1.89201 1.84436 1.97264 1.82991 1.98257 1.93194 1.92896 2.14527 2.20893 2.00123 2.12492 2.15702 2.05244 2.12007 2.10879 2.08947 2.08111 2.11261 2.08713 2.09384 2.10221 2.08316 2.10369 2.09632 2.08480 2.10248 2.09587 2.08593 2.08430 2.11295 -2.72771 -0.67873 1.42110 -0.47492 2.72216 2.26721 -0.93978 3.08542 0.00505 -1.01327 -3.11675 1.10892 2.05253 -0.05095 -2.10846 -0.00901 3.14000 -3.08148 0.06753 0.00038 3.13810 0.00859 -3.14076 -0.00559 3.13996 0.60933 -2.56164 -1.48395 1.62827 2.68702 -0.48395 1.14745 -3.05716 -0.96445 -3.08418 -1.00561 1.08710 -0.93459 1.14398 -3.04649 1.14785 -2.99736 -0.90845 -0.92699 1.21099 -2.98329 -3.01688 -0.87890 1.21001 -3.12967 -0.00348 0.04092 -3.11608 3.13444 0.01461 -0.03404 3.12932 -0.01573 3.13678 3.13963 0.00896 -1.37891 0.78619 2.83930 1.74808 -2.37000 -0.31689 0.00056 -3.13015 3.12078 -0.00994 -3.10386 -0.01915 0.02688 3.11159 3.11476 0.02661 -0.03751 -3.12566 3.07899 -0.05945 0.00235 -3.13609 -3.08435 0.06153 -0.01025 3.13563 0.00610 -3.14137 -3.13871 -0.00299 0.00957 -3.13952 -3.13633 -0.00224 3.13525 -0.00673 -0.00049 3.14071 3.14005 -0.00115 0.00593 -3.13527 -0.00002 0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00004 0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00003 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00002 -0.00000 -0.00002 -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 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00003 0.00000 0.00000 -0.00002 -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 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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-0.00007 0.00002 -0.00002 -0.00005 0.00003 0.00009 0.00010 0.00007 0.00005 0.00007 0.00004 0.00008 0.00009 0.00006 -0.00003 0.00001 -0.00001 0.00003 0.00004 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00005 -0.00003 0.00007 0.00002 0.00001 0.00011 0.00006 -0.00002 -0.00005 -0.00000 -0.00004 0.00004 -0.00001 0.00006 0.00001 -0.00003 0.00001 0.00001 0.00005 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00005 0.00002 -0.00003 0.00006 0.00000 0.00001 -0.00000 -0.00002 -0.00001 -0.00000 0.00006 0.00003 0.00000 0.00004 0.00004 -0.00002 0.00002 -0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00004 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00003 -0.00005 -0.00004 0.00003 0.00003 -0.00003 -0.00001 -0.00001 0.00006 -0.00006 0.00003 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00004 -0.00001 0.00007 -0.00003 0.00003 -0.00004 -0.00006 0.00000 0.00002 0.00005 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00003 0.00008 0.00001 0.00001 -0.00007 -0.00001 -0.00001 0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00004 0.00066 0.00072 0.00068 -0.00004 -0.00000 -0.00015 -0.00015 0.00014 -0.00005 -0.00028 -0.00027 -0.00022 -0.00005 -0.00004 0.00000 0.00002 -0.00001 -0.00018 -0.00022 0.00006 0.00002 0.00001 0.00005 -0.00005 -0.00000 -0.00000 0.00013 -0.00008 0.00005 -0.00007 0.00005 -0.00014 -0.00014 -0.00014 -0.00011 -0.00010 -0.00010 -0.00009 -0.00009 -0.00008 0.00003 0.00003 0.00002 0.00007 0.00007 0.00006 0.00004 0.00005 0.00004 0.00020 0.00027 0.00008 0.00015 -0.00016 -0.00016 -0.00004 -0.00004 -0.00003 -0.00004 -0.00009 -0.00010 -0.00029 -0.00021 -0.00025 -0.00022 -0.00015 -0.00018 -0.00004 -0.00005 -0.00004 -0.00005 -0.00002 -0.00006 -0.00001 -0.00005 0.00006 0.00009 0.00007 0.00010 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 3.32201 2.53934 2.55567 2.57665 2.68004 1.83588 2.59763 2.61867 2.56852 2.75415 2.54857 2.50403 2.49906 2.56622 2.90556 2.94426 2.91222 2.67399 2.64875 2.06111 2.05544 2.06037 2.06473 2.06136 2.64361 2.88536 2.62175 2.04230 2.62705 2.04002 2.62296 2.04632 2.03958 2.03915 2.62723 2.63376 2.63219 2.04611 2.62907 2.04654 2.62934 2.04508 2.63227 2.04513 1.89404 2.09633 2.10290 1.90512 2.27318 1.79438 1.79503 1.87820 1.94299 1.88307 1.87400 1.97313 1.91310 2.18439 2.06183 2.03662 1.95600 1.87263 1.89843 1.91521 1.91642 1.90406 1.91374 1.98089 1.89251 1.90705 1.88663 1.88053 2.09850 2.18953 1.99506 2.15069 2.08278 2.04952 2.11335 2.09008 2.07971 2.07767 2.11851 2.08696 2.15023 2.04301 2.08863 1.89201 1.84433 1.97271 1.82991 1.98258 1.93187 1.92894 2.14527 2.20895 2.00126 2.12491 2.15701 2.05247 2.12005 2.10879 2.08946 2.08113 2.11259 2.08714 2.09383 2.10221 2.08319 2.10367 2.09631 2.08482 2.10247 2.09587 2.08594 2.08432 2.11292 -2.72705 -0.67801 1.42178 -0.47496 2.72216 2.26707 -0.93992 3.08555 0.00500 -1.01355 -3.11702 1.10870 2.05248 -0.05099 -2.10846 -0.00899 3.13998 -3.08166 0.06731 0.00044 3.13812 0.00860 -3.14070 -0.00564 3.13995 0.60933 -2.56151 -1.48402 1.62832 2.68695 -0.48390 1.14731 -3.05730 -0.96458 -3.08429 -1.00571 1.08700 -0.93468 1.14390 -3.04657 1.14787 -2.99733 -0.90843 -0.92692 1.21106 -2.98323 -3.01684 -0.87885 1.21005 -3.12947 -0.00320 0.04099 -3.11593 3.13428 0.01445 -0.03408 3.12928 -0.01576 3.13675 3.13954 0.00886 -1.37920 0.78598 2.83906 1.74786 -2.37015 -0.31707 0.00052 -3.13021 3.12074 -0.00999 -3.10388 -0.01921 0.02686 3.11154 3.11482 0.02670 -0.03744 -3.12556 3.07899 -0.05944 0.00235 -3.13608 -3.08436 0.06153 -0.01026 3.13563 0.00610 -3.14137 -3.13871 -0.00300 0.00957 -3.13952 -3.13633 -0.00224 3.13524 -0.00674 -0.00049 3.14071 3.14006 -0.00114 0.00594 -3.13527 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000007 0.001403 0.000356 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.266549e-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 1.758 1.3437 1.3524 1.3635 1.4182 0.9715 1.3746 1.3857 1.3592 1.4574 1.3486 1.3251 1.3224 1.358 1.5375 1.558 1.5411 1.415 1.4017 1.0907 1.0877 1.0903 1.0926 1.0908 1.399 1.5269 1.3874 1.0807 1.3902 1.0795 1.388 1.0829 1.0793 1.0791 1.3903 1.3937 1.3929 1.0828 1.3913 1.083 1.3914 1.0822 1.3929 1.0822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 108.5192 120.1138 120.4896 109.1539 130.2419 102.812 102.8483 107.6132 111.3216 107.8953 107.371 113.0513 109.6139 125.1558 118.1338 116.6904 112.071 107.2934 108.7744 109.7341 109.7991 109.0958 109.6476 113.4987 108.4365 109.2657 108.0949 107.7437 120.2338 125.4522 114.3088 123.2262 119.3351 117.4276 121.0869 119.7522 119.158 119.0422 121.3815 119.5734 123.2002 117.0549 119.6693 108.4044 105.6741 113.0237 104.8459 113.5929 110.6921 110.5211 122.915 126.5624 114.6622 121.7491 123.5883 117.5959 121.4712 120.825 119.7176 119.2387 121.0435 119.584 119.968 120.4476 119.3563 120.5324 120.1104 119.4505 120.4634 120.0847 119.5152 119.4216 121.0632 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -156.2865 -38.8882 81.4231 -27.2111 155.9684 129.9018 -53.8453 176.7814 0.2892 -58.0563 -178.5767 63.5365 117.6012 -2.9192 -120.806 -0.5164 179.9086 -176.5557 3.8692 0.0218 179.8 0.4921 -179.952 -0.3202 179.9062 34.9121 -146.7709 -85.0238 93.2932 153.9547 -27.7283 65.7443 -175.1622 -55.2588 -176.7107 -57.6171 62.2863 -53.5481 65.5454 -174.5512 65.7668 -171.736 -52.0505 -53.1126 69.3845 -170.93 -172.8545 -50.3574 69.3282 -179.3167 -0.1992 2.3444 -178.5381 179.5899 0.8369 -1.9501 179.2968 -0.9013 179.7244 179.8875 0.5132 -79.0059 45.0455 162.6801 100.1575 -135.7911 -18.1565 0.0323 -179.3446 178.8075 -0.5693 -177.8381 -1.097 1.5399 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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 -0.0476624298 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 8.005895 1.343750 1.352417 1.363473 2.825120 4.888258 4.813452 4.933934 6.932069 3.185987 2.615328 3.692919 4.622192 1.526861 3.849106 2.459063 4.319887 3.768741 0.000000 13.697823 6.634146 5.263522 7.242334 4.247361 8.719381 1.348618 2.206598 1.322443 3.607470 4.864322 2.546058 3.580430 5.872381 5.385132 7.077814 6.675754 7.432489 6.119555 0.000000 14.181926 6.417780 5.298933 7.417780 4.082241 9.772049 2.098089 1.325057 1.357969 4.156290 5.631940 3.494448 4.221535 6.433889 6.491127 7.793933 7.838369 8.415494 6.258302 2.095618 0.000000 4.522172 5.691475 6.286060 4.775201 7.008755 1.385749 8.746558 9.382320 10.895712 6.602102 5.078622 7.310800 7.400884 4.270039 4.757966 2.885284 3.601110 2.391914 5.141164 9.755913 10.629467 0.000000 4.021695 6.638751 7.024002 5.352261 8.107411 2.374460 9.663064 10.335624 11.822099 7.683828 6.165345 8.210426 8.579646 5.264697 5.873665 3.873707 4.694582 3.493844 5.976395 10.651550 11.586536 1.390273 0.000000 4.021092 5.347047 6.414466 4.814150 6.905365 2.424743 9.043482 9.513871 11.184582 6.733640 5.294289 7.667703 7.477568 4.431487 5.132212 3.200434 4.148157 3.002692 5.129449 10.135640 10.782252 1.393726 2.420973 0.000000 2.726976 7.211346 7.801636 5.904952 9.003115 3.653788 10.759098 11.328377 12.941698 8.742228 7.252874 9.322447 9.685968 6.219935 7.086391 4.863358 5.955658 4.696224 6.703530 11.813632 12.611512 2.406865 1.392903 2.794970 0.000000 2.726985 6.033325 7.248542 5.412086 7.929763 3.684917 10.199119 10.576047 12.355064 7.913087 6.522029 8.841250 8.718860 5.524715 6.480500 4.339053 5.531924 4.338982 5.951423 11.344090 11.869117 2.406789 2.793056 1.391251 2.424099 0.000000 1.757956 6.929036 7.891548 5.920361 8.911506 4.148141 10.990952 11.426462 13.175634 8.831097 7.394054 9.593590 9.735397 6.318460 7.332943 5.042139 6.291667 5.022467 6.680139 12.118862 12.729908 2.764221 2.403402 2.404472 1.391380 1.392934 0.000000 11.287435 5.175940 3.813249 5.327002 3.386107 6.134762 2.063685 3.316975 3.924654 2.182819 2.698808 1.090690 2.810463 3.670143 3.080883 4.662710 4.217272 4.899198 4.324701 2.653440 4.148479 7.205377 8.049534 7.726454 9.254919 8.969337 9.655361 0.000000 10.734023 3.991414 2.238683 4.087202 2.686227 6.307249 2.080288 2.755550 4.187780 2.181430 2.737615 1.087694 3.476275 3.116641 3.764135 4.312705 4.805304 5.035018 3.129087 3.222068 3.899649 7.109825 7.892861 7.496064 8.935229 8.579178 9.233266 1.774514 0.000000 10.921935 4.751823 5.028352 6.078873 2.688856 6.215010 3.953814 4.318392 5.346646 2.166460 2.758719 3.479526 1.090300 3.965825 2.901852 4.906625 4.105386 4.966997 4.789446 4.649704 5.110248 7.122652 8.390218 7.040729 9.440387 8.258630 9.370086 3.761304 4.313543 0.000000 11.697780 5.649654 5.227666 6.525954 3.364837 6.427180 3.125957 3.971234 4.390895 2.216174 2.942324 2.744116 1.092606 4.349538 2.808415 5.280747 4.110816 5.192407 5.290772 3.459383 4.583699 7.547872 8.678212 7.783380 9.874933 9.093552 10.047360 2.589465 3.779905 1.780074 0.000000 12.217338 5.213441 4.947198 6.527339 2.562318 7.477657 2.636541 2.865654 3.651856 2.151292 3.486327 2.820655 1.090824 4.691284 3.954275 5.884923 5.319403 6.149858 5.179556 3.165113 3.427142 8.416697 9.590968 8.439163 10.666081 9.637216 10.674567 3.271309 3.765870 1.765628 1.763557 0.000000 10.002214 5.315303 5.092771 5.742964 3.932068 4.470175 4.448534 5.394802 6.145907 2.688202 2.148698 3.400929 2.478886 3.384679 1.080738 3.830200 2.115205 3.356900 4.749572 5.015896 6.274818 5.676760 6.789207 6.052712 8.035306 7.419569 8.296421 2.997915 4.099037 2.550935 2.067928 3.537514 0.000000 5.808111 3.329305 3.741619 2.198970 4.916637 2.677022 6.745334 7.199233 8.938980 4.766121 3.416456 5.362744 5.935794 2.149733 3.829256 1.079526 3.375319 2.135488 2.603176 7.906285 8.499568 2.610385 3.380273 2.842250 4.160410 3.728045 4.292547 5.536587 4.946167 5.868078 6.316567 6.804305 4.909555 0.000000 11.174598 3.317167 2.946992 4.741533 0.971500 7.277004 2.533966 2.036581 4.139493 1.957137 3.205170 2.476483 2.727219 3.716603 4.404650 5.104621 5.630356 5.916161 3.441984 3.763493 3.235947 7.918136 8.973792 7.840948 9.865041 8.838749 9.791875 3.516432 2.688286 3.214756 3.660992 2.516931 4.604568 5.734826 0.000000 8.348674 6.078577 6.128854 5.923917 5.713963 2.563597 6.622214 7.573551 8.465082 4.681023 3.433893 5.345082 4.828310 3.882511 2.159169 3.381721 1.082866 2.140742 5.401824 7.259299 8.569868 3.886618 4.898585 4.522840 6.194507 5.900473 6.604223 4.864617 5.698211 4.642032 4.512544 5.915102 2.449334 4.265473 6.546928 0.000000 13.835514 7.223024 5.794041 7.637413 4.909650 8.591216 2.136716 3.235061 2.148079 4.003261 5.043746 2.884827 3.872267 6.121950 5.311008 7.196734 6.516864 7.377373 6.571328 1.079302 3.152905 9.720488 10.568498 10.221061 11.796975 11.480909 12.202900 2.554676 3.603296 4.936792 3.442783 3.663713 4.831656 8.071800 4.583635 6.973215 0.000000 14.840432 6.890268 5.918996 8.029821 4.679387 10.659615 3.137792 2.103556 2.151702 4.995306 6.488425 4.476956 5.025931 7.214029 7.412782 8.599574 8.763812 9.293323 6.889706 3.137903 1.079078 11.454741 12.428524 11.522336 13.399859 12.555846 13.447067 5.199424 4.795713 5.806972 5.483891 4.130943 7.217641 9.253728 3.753625 9.520588 4.166031 0.000000 4.887308 7.145103 7.216894 5.698896 8.409409 2.577485 9.646751 10.424904 11.768006 7.844069 6.339598 8.192093 8.745806 5.534065 5.959751 4.191722 4.763831 3.698166 6.312628 10.550467 11.637197 2.139105 1.082757 3.394254 2.160565 3.875625 3.393514 7.911560 7.862930 8.663902 8.731970 9.768131 6.819010 3.816062 9.236833 4.875269 10.375597 12.528324 0.000000 4.879904 4.872356 6.139315 4.780743 6.239134 2.670087 8.528650 8.944407 10.619027 6.118758 4.759422 7.212701 6.734345 4.052882 4.605301 3.035845 3.775202 2.847812 4.826033 9.620264 10.188393 2.150171 3.398937 1.082980 3.877901 2.153012 3.390858 7.330790 7.152954 6.195417 7.097093 7.672069 5.469430 2.947856 7.194909 4.197252 9.751470 10.898379 4.281045 0.000000 2.862583 8.080456 8.530387 6.605419 9.911827 4.526444 11.543016 12.136320 13.720805 9.630667 8.148281 10.104851 10.620219 7.093681 7.984054 5.752481 6.842091 5.599774 7.509688 12.576847 13.414676 3.391841 2.154750 3.877138 1.082204 3.401862 2.148926 10.001618 9.659357 10.426447 10.776244 11.599092 8.926249 5.011564 10.745773 7.041897 12.528888 14.212795 2.501062 4.960085 0.000000 2.861507 6.142561 7.622232 5.814706 8.132174 4.571437 10.608443 10.872061 12.730978 8.267829 6.972376 9.311153 9.018236 5.992318 7.015823 4.957778 6.181701 5.065620 6.292961 11.790012 12.160288 3.392178 3.875250 2.152559 3.401460 1.082233 2.150076 9.532795 9.073597 8.469143 9.483313 9.880180 7.928382 4.371304 9.031189 6.580199 12.000752 12.779837 4.957849 2.488731 4.290298 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5075281 0.0682479 0.0637817 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= 694 694 694 694 694 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 2586.7173771695 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 -0.0477363345 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2571.8877667537 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 -0.0471396524 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2584.9747686981 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 -0.0472594500 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2595.3343382603 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 -0.0474564851 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2571.3648879408 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 -0.0466370643 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2584.0769555721 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 -0.0476061397 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2587.4345458134 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 -0.0477717772 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2586.7687639904 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 -0.0476817088 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2586.3442512016 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 -0.0477185092 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2587.5079799069 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 -0.0477576408 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2588.1221568890 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 -0.0477685016 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2587.9994684442 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 -0.0477876034 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2588.3964754555 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 -0.0478159825 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2588.5841230019 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 -0.0478266737 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2588.7529374492 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 -0.0478344073 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2588.9365304524 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 -0.0478366268 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2589.1273638494 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 -0.0478317046 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2589.3083828434 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 -0.0478248909 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2589.4707950958 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 -0.0478164579 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2589.8124030804 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 -0.0478076438 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2589.9235582779 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 -0.0478104239 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2589.9289422184 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 -0.0478104456 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= 1.32D-06 NBF= 692 NBsUse= 689 1.00D-06 EigRej= 9.38D-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= 695 695 695 695 695 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.19594263140 -1769.42034154962 -0.224398918221 -1769.74163898280 -0.321297433177 -1769.76808241026 -0.026443427467 -1769.78575241186 -0.017670001593 -1769.78667633948 -0.000923927622 -1769.78676508708 -0.000088747604 -1769.78677260727 -0.000007520182 -1769.78677326727 -0.000000660002 -1769.78677339784 -0.000000130571 -1769.78677341748 -0.000000019643 -1769.78677341869 -0.000000001203 -1769.78677341876 -0.000000000076 -1769.78677341885 -0.000000000092 -1769.78677341878 0.000000000071 -1769.78677341886 -0.000000000079 -1769.78677342 16 1.764588956485e+03 -9.366672893019e+03 3.229129852682e+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. -3.71365595e-02 -1.69022582e+00 -2.19763859e-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 -0.007215078 -0.012637613 -0.000076866 0.006812215 -0.010213492 -0.009242748 0.012186765 0.006792633 0.007663325 -0.009741071 -0.008869997 0.010377711 0.005898424 -0.011380765 -0.000281395 -0.006268835 0.010344459 0.000650921 -0.011501575 0.001932126 0.001731546 0.002213701 -0.019375871 -0.000959713 0.011286676 0.010747783 -0.000814318 -0.006278704 0.007852603 -0.001407007 0.001656223 0.000320861 -0.000586232 -0.005523240 0.001445779 0.005349773 0.002279810 0.002643417 -0.005491467 -0.000964551 0.001015824 -0.000453572 0.000742005 0.004977097 -0.003193836 -0.002546753 -0.004167351 0.002926085 -0.001895765 0.004420353 -0.001944156 0.006430748 0.000468432 -0.001418991 -0.005416321 0.008209690 -0.005224073 -0.009280063 0.014174334 0.001533093 0.016638619 -0.004846335 -0.001438154 -0.003172370 -0.006801200 0.001230052 -0.002339529 0.003513258 0.003066187 0.003518956 0.000152728 -0.004122285 -0.003990157 0.000255890 0.003841184 0.002338444 -0.003298994 -0.003830065 0.003083577 0.005507843 -0.000075655 -0.000484875 0.000462718 -0.001055984 0.000152389 -0.003040783 -0.000219325 -0.000759465 -0.001536087 -0.000004374 -0.000913125 0.001428442 0.000932916 0.001384476 -0.000947736 0.001647083 0.000401837 0.000235006 -0.000047733 0.000327692 -0.000081670 -0.000144958 0.001982216 0.000241077 0.000744442 -0.001520805 -0.000208130 0.000013475 -0.000460856 -0.000067256 -0.000045720 0.000467304 -0.000397591 -0.000115662 0.000850614 0.001282096 0.000062208 0.000626729 0.001158131 0.000453331 -0.000864003 -0.000620321 0.000484535 -0.000142283 -0.001091390 -0.000513576 0.019375871 0.005177726 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1769.79114771452 -1769.79115454294 -0.000006828416 -1769.79115454915 -0.000000006212 -1769.79115462015 -0.000000070997 -1769.79115462243 -0.000000002280 -1769.79115462373 -0.000000001307 -1769.79115462372 0.000000000011 -1769.79115462371 0.000000000014 -1769.79115462377 -0.000000000057 -1769.79115462 9 1.763826594343e+03 -9.339583613188e+03 3.216084732448e+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) PT251708.800S Wed Sep 1 11:21:15 2021 -1.18325615e-01 -1.74277309e+00 -3.25049110e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1769.7911546 4.367E-9 1.273E-5 -8.9063177,3.0534436,5.8528742,-6.5537467,-3.5197325,0.8649854 C01 [X(C18H15Cl1F3N3O2)] -0.9100211 1.4802147 -0.3711361 0.000011301 0.000020578 -0.000001974 0.000007335 -0.000028551 -0.000004090 0.000002928 0.000001835 0.000009141 -0.000011304 -0.000004729 0.000003043 -0.000013631 0.000021238 -0.000024195 -0.000008067 -0.000010753 -0.000000673 0.000000932 -0.000031243 -0.000021959 -0.000026356 -0.000016552 0.000008485 0.000005961 0.000013030 0.000004279 0.000018997 -0.000014770 0.000008605 -0.000002135 -0.000012747 0.000018338 -0.000018812 -0.000003648 0.000010200 0.000006058 0.000004760 -0.000023581 -0.000044326 0.000008119 0.000000352 -0.000000721 -0.000000795 -0.000001283 0.000028620 -0.000004683 0.000008054 -0.000009360 -0.000008519 0.000003021 0.000007443 0.000007001 -0.000010576 0.000006578 0.000038028 -0.000017364 0.000008412 0.000042229 0.000012109 0.000023949 0.000001844 -0.000004135 0.000008149 0.000014299 0.000004961 -0.000001860 -0.000006812 -0.000001839 -0.000008229 -0.000019556 -0.000002624 0.000016818 0.000018314 -0.000009997 0.000010680 0.000024939 0.000000549 -0.000020381 -0.000035895 0.000003976 0.000002231 -0.000000139 -0.000002135 0.000004592 0.000004740 0.000002319 0.000000905 0.000003499 0.000000266 -0.000007025 -0.000004119 0.000008097 0.000000855 -0.000007484 0.000007108 0.000002399 -0.000002134 0.000000708 0.000000968 -0.000003146 0.000000429 0.000005427 -0.000001868 0.000012840 0.000000167 0.000001572 0.000001788 -0.000001504 -0.000006264 -0.000003744 -0.000004034 0.000001957 0.000000960 -0.000003671 -0.000002754 0.000001094 0.000000116 0.000000117 0.000000128 -0.000001851 0.000000484 0.000001583 0.000001447 -0.000001418 -0.000002265 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-BELVIS8 PAULAPLA Optimization mefentrifluconazole CONF77 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 CONF77 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/CONF77/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 1.758 1.3437 1.3524 1.3635 1.4182 0.9715 1.3746 1.3857 1.3592 1.4574 1.3486 1.3251 1.3224 1.358 1.5375 1.558 1.5411 1.415 1.4017 1.0907 1.0877 1.0903 1.0926 1.0908 1.399 1.5269 1.3874 1.0807 1.3902 1.0795 1.388 1.0829 1.0793 1.0791 1.3903 1.3937 1.3929 1.0828 1.3913 1.083 1.3914 1.0822 1.3929 1.0822 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 26 108.5192 120.1138 120.4896 109.1539 130.2419 102.812 102.8483 107.6132 111.3216 107.8953 107.371 113.0513 109.6139 125.1558 118.1338 116.6904 112.071 107.2934 108.7744 109.7341 109.7991 109.0958 109.6476 113.4987 108.4365 109.2657 108.0949 107.7437 120.2338 125.4522 114.3088 123.2262 119.3351 117.4276 121.0869 119.7522 119.158 119.0422 121.3815 119.5734 123.2002 117.0549 119.6693 108.4044 105.6741 113.0237 104.8459 113.5929 110.6921 110.5211 122.915 126.5624 114.6622 121.7491 123.5883 117.5959 121.4712 120.825 119.7176 119.2387 121.0435 119.584 119.968 120.4476 119.3563 120.5324 120.1104 119.4505 120.4634 120.0847 119.5152 119.4216 121.0632 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -156.2865 -38.8882 81.4231 -27.2111 155.9684 129.9018 -53.8453 176.7814 0.2892 -58.0563 -178.5767 63.5365 117.6012 -2.9192 -120.806 -0.5164 179.9086 -176.5557 3.8692 0.0218 179.8 0.4921 -179.952 -0.3202 179.9062 34.9121 -146.7709 -85.0238 93.2932 153.9547 -27.7283 65.7443 -175.1622 -55.2588 -176.7107 -57.6171 62.2863 -53.5481 65.5454 -174.5512 65.7668 -171.736 -52.0505 -53.1126 69.3845 -170.93 -172.8545 -50.3574 69.3282 -179.3167 -0.1992 2.3444 -178.5381 179.5899 0.8369 -1.9501 179.2968 -0.9013 179.7244 179.8875 0.5132 -79.0059 45.0455 162.6801 100.1575 -135.7911 -18.1565 0.0323 -179.3446 178.8075 -0.5693 -177.8381 -1.097 1.5399 178.2809 178.4625 1.5244 -2.1491 -179.0873 176.4131 -3.4061 0.1347 -179.6846 -176.7203 3.5254 -0.5875 179.6581 0.3494 -179.9872 -179.8347 -0.1713 0.5484 -179.8814 -179.6985 -0.1282 179.6367 -0.3858 -0.0282 179.9494 179.9119 -0.0657 0.34 -179.6376 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00085 0.00265 0.00363 0.00491 0.00514 0.00677 0.00842 0.01348 0.01662 0.01684 0.01726 0.01738 0.01765 0.01833 0.01972 0.02104 0.02147 0.02313 0.02360 0.02489 0.02610 0.02627 0.02712 0.02907 0.02929 0.02932 0.03043 0.03689 0.04343 0.04448 0.04636 0.04861 0.05156 0.05643 0.05850 0.07212 0.07328 0.07781 0.08185 0.10847 0.10861 0.11036 0.11278 0.11578 0.11613 0.12010 0.12118 0.12234 0.12330 0.12468 0.12702 0.12902 0.14234 0.15006 0.16164 0.17058 0.17617 0.17687 0.17852 0.18279 0.18421 0.19060 0.19356 0.19471 0.20739 0.21400 0.21616 0.21980 0.22378 0.23396 0.23951 0.24301 0.24961 0.25429 0.25638 0.26075 0.27169 0.29022 0.29708 0.30160 0.31027 0.31707 0.33405 0.33934 0.34061 0.34114 0.34369 0.34512 0.35090 0.35627 0.35846 0.35931 0.36122 0.36204 0.36240 0.36377 0.36727 0.36838 0.37079 0.38207 0.38701 0.40255 0.41082 0.41261 0.41716 0.43169 0.45576 0.46358 0.46596 0.46786 0.47795 0.47975 0.49056 0.49420 0.51051 0.51492 0.52334 0.53837 0.59864 0.83830 Angle between quadratic step and forces= 74.40 degrees. 1 2 0.00047315 0.00000013 0.00000007 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 3.32206 2.53932 2.55570 2.57659 2.68004 1.83587 2.59763 2.61869 2.56852 2.75416 2.54852 2.50400 2.49905 2.56619 2.90552 2.94428 2.91220 2.67401 2.64874 2.06111 2.05544 2.06037 2.06473 2.06136 2.64365 2.88535 2.62174 2.04230 2.62704 2.04001 2.62296 2.04632 2.03958 2.03916 2.62724 2.63376 2.63221 2.04611 2.62908 2.04654 2.62933 2.04507 2.63226 2.04512 1.89402 2.09638 2.10294 1.90510 2.27315 1.79441 1.79504 1.87820 1.94293 1.88313 1.87398 1.97312 1.91312 2.18438 2.06182 2.03663 1.95601 1.87262 1.89847 1.91522 1.91636 1.90408 1.91371 1.98093 1.89257 1.90705 1.88661 1.88048 2.09848 2.18955 1.99506 2.15070 2.08279 2.04950 2.11337 2.09007 2.07970 2.07768 2.11851 2.08695 2.15025 2.04299 2.08862 1.89201 1.84436 1.97264 1.82991 1.98257 1.93194 1.92896 2.14527 2.20893 2.00123 2.12492 2.15702 2.05244 2.12007 2.10879 2.08947 2.08111 2.11261 2.08713 2.09384 2.10221 2.08316 2.10369 2.09632 2.08480 2.10248 2.09587 2.08593 2.08430 2.11295 -2.72771 -0.67873 1.42110 -0.47492 2.72216 2.26721 -0.93978 3.08542 0.00505 -1.01327 -3.11675 1.10892 2.05253 -0.05095 -2.10846 -0.00901 3.14000 -3.08148 0.06753 0.00038 3.13810 0.00859 -3.14076 -0.00559 3.13996 0.60933 -2.56164 -1.48395 1.62827 2.68702 -0.48395 1.14745 -3.05716 -0.96445 -3.08418 -1.00561 1.08710 -0.93459 1.14398 -3.04649 1.14785 -2.99736 -0.90845 -0.92699 1.21099 -2.98329 -3.01688 -0.87890 1.21001 -3.12967 -0.00348 0.04092 -3.11608 3.13444 0.01461 -0.03404 3.12932 -0.01573 3.13678 3.13963 0.00896 -1.37891 0.78619 2.83930 1.74808 -2.37000 -0.31689 0.00056 -3.13015 3.12078 -0.00994 -3.10386 -0.01915 0.02688 3.11159 3.11476 0.02661 -0.03751 -3.12566 3.07899 -0.05945 0.00235 -3.13609 -3.08435 0.06153 -0.01025 3.13563 0.00610 -3.14137 -3.13871 -0.00299 0.00957 -3.13952 -3.13633 -0.00224 3.13525 -0.00673 -0.00049 3.14071 3.14005 -0.00115 0.00593 -3.13527 -0.00002 0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00004 0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00002 -0.00000 -0.00002 -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 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00003 0.00000 0.00000 -0.00002 -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 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -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 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00013 0.00006 0.00001 0.00006 -0.00005 0.00002 0.00000 -0.00005 -0.00004 0.00004 0.00008 0.00005 0.00000 0.00003 0.00004 -0.00001 0.00005 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00008 -0.00003 0.00001 -0.00000 0.00002 0.00000 -0.00003 -0.00000 -0.00002 -0.00001 -0.00002 0.00002 -0.00003 -0.00000 -0.00005 0.00000 0.00001 0.00001 0.00003 0.00001 0.00007 -0.00004 -0.00002 0.00002 0.00003 -0.00000 0.00001 0.00000 0.00015 -0.00006 -0.00002 0.00001 -0.00007 0.00001 0.00001 -0.00002 -0.00000 -0.00001 -0.00006 -0.00006 0.00013 0.00001 0.00005 -0.00010 -0.00012 0.00002 0.00004 0.00011 0.00005 -0.00006 0.00001 -0.00001 -0.00001 0.00002 -0.00004 0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00006 0.00011 -0.00001 0.00003 -0.00007 -0.00002 -0.00004 0.00006 -0.00001 0.00000 0.00000 0.00004 -0.00002 -0.00002 -0.00001 0.00005 -0.00004 0.00001 -0.00002 0.00001 0.00005 -0.00003 -0.00002 0.00003 -0.00002 -0.00001 0.00003 0.00004 -0.00007 0.00097 0.00103 0.00099 0.00016 0.00020 -0.00033 -0.00035 0.00051 -0.00011 -0.00028 -0.00019 -0.00016 0.00049 0.00058 0.00061 0.00011 -0.00003 -0.00059 -0.00074 0.00008 0.00006 -0.00006 0.00009 -0.00002 -0.00000 0.00008 0.00023 -0.00009 0.00007 0.00000 0.00016 -0.00038 -0.00044 -0.00039 -0.00031 -0.00036 -0.00031 -0.00035 -0.00040 -0.00035 -0.00005 -0.00005 -0.00006 -0.00002 -0.00002 -0.00003 0.00005 0.00004 0.00004 0.00023 0.00028 0.00008 0.00012 -0.00017 -0.00016 -0.00002 -0.00001 -0.00005 -0.00006 -0.00008 -0.00009 -0.00038 -0.00028 -0.00033 -0.00034 -0.00024 -0.00029 -0.00006 -0.00007 -0.00007 -0.00008 -0.00001 -0.00004 0.00000 -0.00003 0.00006 0.00010 0.00007 0.00011 -0.00001 -0.00000 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00013 0.00006 0.00001 0.00006 -0.00005 0.00002 0.00000 -0.00005 -0.00004 0.00004 0.00008 0.00005 0.00000 0.00003 0.00004 -0.00001 0.00005 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00008 -0.00003 0.00001 -0.00000 0.00002 0.00000 -0.00003 -0.00000 -0.00002 -0.00001 -0.00002 0.00002 -0.00003 -0.00000 -0.00005 0.00000 0.00001 0.00001 0.00003 0.00001 0.00007 -0.00004 -0.00002 0.00002 0.00003 -0.00000 0.00001 0.00000 0.00015 -0.00006 -0.00002 0.00001 -0.00007 0.00001 0.00001 -0.00002 -0.00000 -0.00001 -0.00006 -0.00006 0.00013 0.00001 0.00005 -0.00010 -0.00012 0.00002 0.00004 0.00011 0.00005 -0.00006 0.00001 -0.00001 -0.00001 0.00002 -0.00004 0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00006 0.00011 -0.00001 0.00003 -0.00007 -0.00002 -0.00004 0.00006 -0.00001 0.00000 0.00000 0.00004 -0.00002 -0.00002 -0.00001 0.00005 -0.00004 0.00001 -0.00002 0.00001 0.00005 -0.00003 -0.00002 0.00003 -0.00002 -0.00001 0.00003 0.00004 -0.00007 0.00097 0.00103 0.00099 0.00016 0.00020 -0.00033 -0.00035 0.00051 -0.00011 -0.00028 -0.00019 -0.00016 0.00049 0.00058 0.00061 0.00011 -0.00003 -0.00059 -0.00074 0.00008 0.00006 -0.00006 0.00009 -0.00002 -0.00000 0.00008 0.00023 -0.00009 0.00007 0.00000 0.00016 -0.00038 -0.00044 -0.00039 -0.00031 -0.00036 -0.00031 -0.00035 -0.00040 -0.00035 -0.00005 -0.00005 -0.00006 -0.00002 -0.00002 -0.00003 0.00005 0.00004 0.00004 0.00023 0.00028 0.00008 0.00012 -0.00017 -0.00016 -0.00002 -0.00001 -0.00005 -0.00006 -0.00008 -0.00009 -0.00038 -0.00028 -0.00033 -0.00034 -0.00024 -0.00029 -0.00006 -0.00007 -0.00007 -0.00008 -0.00001 -0.00004 0.00000 -0.00003 0.00006 0.00010 0.00007 0.00011 -0.00001 -0.00000 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 3.32192 2.53938 2.55571 2.57665 2.67998 1.83589 2.59763 2.61864 2.56848 2.75419 2.54860 2.50405 2.49906 2.56622 2.90556 2.94427 2.91225 2.67398 2.64874 2.06110 2.05543 2.06036 2.06472 2.06135 2.64357 2.88531 2.62175 2.04230 2.62706 2.04001 2.62293 2.04632 2.03957 2.03915 2.62722 2.63377 2.63218 2.04611 2.62903 2.04654 2.62934 2.04508 2.63229 2.04513 1.89408 2.09634 2.10292 1.90512 2.27318 1.79441 1.79505 1.87821 1.94308 1.88306 1.87396 1.97313 1.91305 2.18439 2.06184 2.03661 1.95601 1.87261 1.89841 1.91516 1.91649 1.90409 1.91376 1.98083 1.89246 1.90707 1.88665 1.88059 2.09853 2.18949 1.99507 2.15069 2.08278 2.04952 2.11332 2.09008 2.07973 2.07767 2.11851 2.08696 2.15024 2.04298 2.08864 1.89199 1.84431 1.97275 1.82989 1.98260 1.93187 1.92893 2.14523 2.20899 2.00123 2.12492 2.15703 2.05248 2.12005 2.10877 2.08946 2.08116 2.11256 2.08715 2.09381 2.10221 2.08321 2.10365 2.09630 2.08483 2.10246 2.09586 2.08596 2.08434 2.11288 -2.72675 -0.67769 1.42209 -0.47476 2.72236 2.26689 -0.94013 3.08593 0.00494 -1.01355 -3.11694 1.10876 2.05302 -0.05037 -2.10785 -0.00890 3.13996 -3.08207 0.06679 0.00046 3.13817 0.00853 -3.14066 -0.00560 3.13995 0.60941 -2.56140 -1.48404 1.62834 2.68702 -0.48379 1.14707 -3.05760 -0.96484 -3.08449 -1.00597 1.08679 -0.93494 1.14358 -3.04685 1.14780 -2.99741 -0.90851 -0.92701 1.21097 -2.98332 -3.01683 -0.87886 1.21004 -3.12943 -0.00320 0.04099 -3.11596 3.13427 0.01445 -0.03406 3.12931 -0.01578 3.13673 3.13955 0.00887 -1.37929 0.78591 2.83898 1.74774 -2.37025 -0.31718 0.00050 -3.13023 3.12071 -0.01002 -3.10387 -0.01919 0.02688 3.11156 3.11482 0.02670 -0.03743 -3.12556 3.07898 -0.05945 0.00237 -3.13607 -3.08434 0.06154 -0.01027 3.13562 0.00609 -3.14137 -3.13872 -0.00300 0.00957 -3.13952 -3.13633 -0.00224 3.13524 -0.00674 -0.00050 3.14070 3.14006 -0.00114 0.00595 -3.13526 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000007 0.002240 0.000473 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.855779e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2589.9289422184 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 -0.0478104456 0.000000 8.114168 0.000000 9.200152 2.186829 0.000000 7.123242 2.157475 2.152446 0.000000 10.323534 2.713225 2.688516 4.180641 0.000000 5.905893 5.592926 5.900892 4.815917 6.379008 0.000000 12.524540 5.295228 3.964979 5.965443 2.995838 7.814517 0.000000 12.864459 5.123989 4.006863 6.107097 2.860914 8.584704 1.359204 0.000000 14.709849 7.273307 5.996503 8.078869 4.829787 9.908254 2.194999 2.258652 0.000000 10.381337 3.559490 3.066261 4.485046 1.418216 5.735677 2.501625 3.022207 4.506314 0.000000 8.997554 3.251074 3.031779 3.710559 2.386414 4.202744 3.809550 4.452091 5.906580 1.537534 0.000000 11.157018 4.391648 3.050446 4.813681 2.458802 6.378862 1.457436 2.445763 3.620131 1.558046 2.494381 0.000000 11.319531 4.790872 4.588249 5.931769 2.393613 6.421700 2.912347 3.442126 4.360203 1.541069 2.567964 2.532662 0.000000 7.850574 2.396220 2.411072 2.379407 2.887435 3.704284 4.690212 5.151678 6.867919 2.621412 1.415026 3.345040 3.877289 0.000000 9.027936 4.492115 4.357081 4.747078 3.613097 3.627260 4.591163 5.447603 6.526883 2.522110 1.401655 3.323405 2.878569 2.397640 0.000000 6.650021 3.258681 3.523868 2.615667 4.244245 2.432044 5.969539 6.525079 8.148825 3.886932 2.439861 4.560265 4.962673 1.398959 2.749830 0.000000 8.028394 5.020304 5.067466 4.885368 4.776179 2.356220 5.891393 6.760598 7.859137 3.829652 2.453671 4.547693 4.235433 2.799666 1.387367 2.401956 0.000000 6.750445 4.505962 4.728211 3.991076 5.025023 1.374606 6.485733 7.224878 8.590448 4.364268 2.829508 5.061077 5.112027 2.428578 2.391864 1.390169 1.388011 0.000000 8.005895 1.343750 1.352417 1.363473 2.825120 4.888258 4.813452 4.933934 6.932069 3.185987 2.615328 3.692919 4.622192 1.526861 3.849106 2.459063 4.319887 3.768741 0.000000 13.697823 6.634146 5.263522 7.242334 4.247361 8.719381 1.348618 2.206598 1.322443 3.607470 4.864322 2.546058 3.580430 5.872381 5.385132 7.077814 6.675754 7.432489 6.119555 0.000000 14.181926 6.417780 5.298933 7.417780 4.082241 9.772049 2.098089 1.325057 1.357969 4.156290 5.631940 3.494448 4.221535 6.433889 6.491127 7.793933 7.838369 8.415494 6.258302 2.095618 0.000000 4.522172 5.691475 6.286060 4.775201 7.008755 1.385749 8.746558 9.382320 10.895712 6.602102 5.078622 7.310800 7.400884 4.270039 4.757966 2.885284 3.601110 2.391914 5.141164 9.755913 10.629467 0.000000 4.021695 6.638751 7.024002 5.352261 8.107411 2.374460 9.663064 10.335624 11.822099 7.683828 6.165345 8.210426 8.579646 5.264697 5.873665 3.873707 4.694582 3.493844 5.976395 10.651550 11.586536 1.390273 0.000000 4.021092 5.347047 6.414466 4.814150 6.905365 2.424743 9.043482 9.513871 11.184582 6.733640 5.294289 7.667703 7.477568 4.431487 5.132212 3.200434 4.148157 3.002692 5.129449 10.135640 10.782252 1.393726 2.420973 0.000000 2.726976 7.211346 7.801636 5.904952 9.003115 3.653788 10.759098 11.328377 12.941698 8.742228 7.252874 9.322447 9.685968 6.219935 7.086391 4.863358 5.955658 4.696224 6.703530 11.813632 12.611512 2.406865 1.392903 2.794970 0.000000 2.726985 6.033325 7.248542 5.412086 7.929763 3.684917 10.199119 10.576047 12.355064 7.913087 6.522029 8.841250 8.718860 5.524715 6.480500 4.339053 5.531924 4.338982 5.951423 11.344090 11.869117 2.406789 2.793056 1.391251 2.424099 0.000000 1.757956 6.929036 7.891548 5.920361 8.911506 4.148141 10.990952 11.426462 13.175634 8.831097 7.394054 9.593590 9.735397 6.318460 7.332943 5.042139 6.291667 5.022467 6.680139 12.118862 12.729908 2.764221 2.403402 2.404472 1.391380 1.392934 0.000000 11.287435 5.175940 3.813249 5.327002 3.386107 6.134762 2.063685 3.316975 3.924654 2.182819 2.698808 1.090690 2.810463 3.670143 3.080883 4.662710 4.217272 4.899198 4.324701 2.653440 4.148479 7.205377 8.049534 7.726454 9.254919 8.969337 9.655361 0.000000 10.734023 3.991414 2.238683 4.087202 2.686227 6.307249 2.080288 2.755550 4.187780 2.181430 2.737615 1.087694 3.476275 3.116641 3.764135 4.312705 4.805304 5.035018 3.129087 3.222068 3.899649 7.109825 7.892861 7.496064 8.935229 8.579178 9.233266 1.774514 0.000000 10.921935 4.751823 5.028352 6.078873 2.688856 6.215010 3.953814 4.318392 5.346646 2.166460 2.758719 3.479526 1.090300 3.965825 2.901852 4.906625 4.105386 4.966997 4.789446 4.649704 5.110248 7.122652 8.390218 7.040729 9.440387 8.258630 9.370086 3.761304 4.313543 0.000000 11.697780 5.649654 5.227666 6.525954 3.364837 6.427180 3.125957 3.971234 4.390895 2.216174 2.942324 2.744116 1.092606 4.349538 2.808415 5.280747 4.110816 5.192407 5.290772 3.459383 4.583699 7.547872 8.678212 7.783380 9.874933 9.093552 10.047360 2.589465 3.779905 1.780074 0.000000 12.217338 5.213441 4.947198 6.527339 2.562318 7.477657 2.636541 2.865654 3.651856 2.151292 3.486327 2.820655 1.090824 4.691284 3.954275 5.884923 5.319403 6.149858 5.179556 3.165113 3.427142 8.416697 9.590968 8.439163 10.666081 9.637216 10.674567 3.271309 3.765870 1.765628 1.763557 0.000000 10.002214 5.315303 5.092771 5.742964 3.932068 4.470175 4.448534 5.394802 6.145907 2.688202 2.148698 3.400929 2.478886 3.384679 1.080738 3.830200 2.115205 3.356900 4.749572 5.015896 6.274818 5.676760 6.789207 6.052712 8.035306 7.419569 8.296421 2.997915 4.099037 2.550935 2.067928 3.537514 0.000000 5.808111 3.329305 3.741619 2.198970 4.916637 2.677022 6.745334 7.199233 8.938980 4.766121 3.416456 5.362744 5.935794 2.149733 3.829256 1.079526 3.375319 2.135488 2.603176 7.906285 8.499568 2.610385 3.380273 2.842250 4.160410 3.728045 4.292547 5.536587 4.946167 5.868078 6.316567 6.804305 4.909555 0.000000 11.174598 3.317167 2.946992 4.741533 0.971500 7.277004 2.533966 2.036581 4.139493 1.957137 3.205170 2.476483 2.727219 3.716603 4.404650 5.104621 5.630356 5.916161 3.441984 3.763493 3.235947 7.918136 8.973792 7.840948 9.865041 8.838749 9.791875 3.516432 2.688286 3.214756 3.660992 2.516931 4.604568 5.734826 0.000000 8.348674 6.078577 6.128854 5.923917 5.713963 2.563597 6.622214 7.573551 8.465082 4.681023 3.433893 5.345082 4.828310 3.882511 2.159169 3.381721 1.082866 2.140742 5.401824 7.259299 8.569868 3.886618 4.898585 4.522840 6.194507 5.900473 6.604223 4.864617 5.698211 4.642032 4.512544 5.915102 2.449334 4.265473 6.546928 0.000000 13.835514 7.223024 5.794041 7.637413 4.909650 8.591216 2.136716 3.235061 2.148079 4.003261 5.043746 2.884827 3.872267 6.121950 5.311008 7.196734 6.516864 7.377373 6.571328 1.079302 3.152905 9.720488 10.568498 10.221061 11.796975 11.480909 12.202900 2.554676 3.603296 4.936792 3.442783 3.663713 4.831656 8.071800 4.583635 6.973215 0.000000 14.840432 6.890268 5.918996 8.029821 4.679387 10.659615 3.137792 2.103556 2.151702 4.995306 6.488425 4.476956 5.025931 7.214029 7.412782 8.599574 8.763812 9.293323 6.889706 3.137903 1.079078 11.454741 12.428524 11.522336 13.399859 12.555846 13.447067 5.199424 4.795713 5.806972 5.483891 4.130943 7.217641 9.253728 3.753625 9.520588 4.166031 0.000000 4.887308 7.145103 7.216894 5.698896 8.409409 2.577485 9.646751 10.424904 11.768006 7.844069 6.339598 8.192093 8.745806 5.534065 5.959751 4.191722 4.763831 3.698166 6.312628 10.550467 11.637197 2.139105 1.082757 3.394254 2.160565 3.875625 3.393514 7.911560 7.862930 8.663902 8.731970 9.768131 6.819010 3.816062 9.236833 4.875269 10.375597 12.528324 0.000000 4.879904 4.872356 6.139315 4.780743 6.239134 2.670087 8.528650 8.944407 10.619027 6.118758 4.759422 7.212701 6.734345 4.052882 4.605301 3.035845 3.775202 2.847812 4.826033 9.620264 10.188393 2.150171 3.398937 1.082980 3.877901 2.153012 3.390858 7.330790 7.152954 6.195417 7.097093 7.672069 5.469430 2.947856 7.194909 4.197252 9.751470 10.898379 4.281045 0.000000 2.862583 8.080456 8.530387 6.605419 9.911827 4.526444 11.543016 12.136320 13.720805 9.630667 8.148281 10.104851 10.620219 7.093681 7.984054 5.752481 6.842091 5.599774 7.509688 12.576847 13.414676 3.391841 2.154750 3.877138 1.082204 3.401862 2.148926 10.001618 9.659357 10.426447 10.776244 11.599092 8.926249 5.011564 10.745773 7.041897 12.528888 14.212795 2.501062 4.960085 0.000000 2.861507 6.142561 7.622232 5.814706 8.132174 4.571437 10.608443 10.872061 12.730978 8.267829 6.972376 9.311153 9.018236 5.992318 7.015823 4.957778 6.181701 5.065620 6.292961 11.790012 12.160288 3.392178 3.875250 2.152559 3.401460 1.082233 2.150076 9.532795 9.073597 8.469143 9.483313 9.880180 7.928382 4.371304 9.031189 6.580199 12.000752 12.779837 4.957849 2.488731 4.290298 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5075281 0.0682479 0.0637817 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= 1.32D-06 NBF= 692 NBsUse= 689 1.00D-06 EigRej= 9.38D-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= 695 695 695 695 695 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.79115462363 -1769.79115462 1 1.763826595483e+03 -9.339583614435e+03 3.216084732555e+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. 13077 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= 730000000 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 71.87% 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= 3.36D+02 7.24D+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= 7.39D+01 1.19D+00. 126 vectors produced by pass 2 Test12= 5.99D-14 1.00D-09 XBig12= 8.00D-01 6.48D-02. 126 vectors produced by pass 3 Test12= 5.99D-14 1.00D-09 XBig12= 4.88D-03 5.61D-03. 126 vectors produced by pass 4 Test12= 5.99D-14 1.00D-09 XBig12= 1.41D-05 2.34D-04. 126 vectors produced by pass 5 Test12= 5.99D-14 1.00D-09 XBig12= 2.31D-08 1.08D-05. 59 vectors produced by pass 6 Test12= 5.99D-14 1.00D-09 XBig12= 3.16D-11 3.56D-07. 4 vectors produced by pass 7 Test12= 5.99D-14 1.00D-09 XBig12= 4.68D-14 2.27D-08. 1 vectors produced by pass 8 Test12= 5.99D-14 1.00D-09 XBig12= 7.71D-17 1.25D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 820 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 372.362 -20.056 218.431 12.946 12.213 182.851 459.525 -35.285 371.563 26.578 30.872 307.463 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT135399.600S Wed Sep 1 12:36:39 2021 -1.18325588e-01 -1.74277184e+00 -3.25049327e-01 3.72361760e+02 -2.00560424e+01 2.18430818e+02 1.29457301e+01 1.22130365e+01 1.82850741e+02 -4.3902 -2.1119 -1.6760 -0.0012 0.0009 0.0012 8.2435 21.0186 32.3549 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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0.000001577 0.000001448 -0.000001421 -0.000002268 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/CONF7 #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 CONF77 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 2589.9289422184 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 -0.0478104456 0.000000 8.114168 0.000000 9.200152 2.186829 0.000000 7.123242 2.157475 2.152446 0.000000 10.323534 2.713225 2.688516 4.180641 0.000000 5.905893 5.592926 5.900892 4.815917 6.379008 0.000000 12.524540 5.295228 3.964979 5.965443 2.995838 7.814517 0.000000 12.864459 5.123989 4.006863 6.107097 2.860914 8.584704 1.359204 0.000000 14.709849 7.273307 5.996503 8.078869 4.829787 9.908254 2.194999 2.258652 0.000000 10.381337 3.559490 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0.000000 11.287435 5.175940 3.813249 5.327002 3.386107 6.134762 2.063685 3.316975 3.924654 2.182819 2.698808 1.090690 2.810463 3.670143 3.080883 4.662710 4.217272 4.899198 4.324701 2.653440 4.148479 7.205377 8.049534 7.726454 9.254919 8.969337 9.655361 0.000000 10.734023 3.991414 2.238683 4.087202 2.686227 6.307249 2.080288 2.755550 4.187780 2.181430 2.737615 1.087694 3.476275 3.116641 3.764135 4.312705 4.805304 5.035018 3.129087 3.222068 3.899649 7.109825 7.892861 7.496064 8.935229 8.579178 9.233266 1.774514 0.000000 10.921935 4.751823 5.028352 6.078873 2.688856 6.215010 3.953814 4.318392 5.346646 2.166460 2.758719 3.479526 1.090300 3.965825 2.901852 4.906625 4.105386 4.966997 4.789446 4.649704 5.110248 7.122652 8.390218 7.040729 9.440387 8.258630 9.370086 3.761304 4.313543 0.000000 11.697780 5.649654 5.227666 6.525954 3.364837 6.427180 3.125957 3.971234 4.390895 2.216174 2.942324 2.744116 1.092606 4.349538 2.808415 5.280747 4.110816 5.192407 5.290772 3.459383 4.583699 7.547872 8.678212 7.783380 9.874933 9.093552 10.047360 2.589465 3.779905 1.780074 0.000000 12.217338 5.213441 4.947198 6.527339 2.562318 7.477657 2.636541 2.865654 3.651856 2.151292 3.486327 2.820655 1.090824 4.691284 3.954275 5.884923 5.319403 6.149858 5.179556 3.165113 3.427142 8.416697 9.590968 8.439163 10.666081 9.637216 10.674567 3.271309 3.765870 1.765628 1.763557 0.000000 10.002214 5.315303 5.092771 5.742964 3.932068 4.470175 4.448534 5.394802 6.145907 2.688202 2.148698 3.400929 2.478886 3.384679 1.080738 3.830200 2.115205 3.356900 4.749572 5.015896 6.274818 5.676760 6.789207 6.052712 8.035306 7.419569 8.296421 2.997915 4.099037 2.550935 2.067928 3.537514 0.000000 5.808111 3.329305 3.741619 2.198970 4.916637 2.677022 6.745334 7.199233 8.938980 4.766121 3.416456 5.362744 5.935794 2.149733 3.829256 1.079526 3.375319 2.135488 2.603176 7.906285 8.499568 2.610385 3.380273 2.842250 4.160410 3.728045 4.292547 5.536587 4.946167 5.868078 6.316567 6.804305 4.909555 0.000000 11.174598 3.317167 2.946992 4.741533 0.971500 7.277004 2.533966 2.036581 4.139493 1.957137 3.205170 2.476483 2.727219 3.716603 4.404650 5.104621 5.630356 5.916161 3.441984 3.763493 3.235947 7.918136 8.973792 7.840948 9.865041 8.838749 9.791875 3.516432 2.688286 3.214756 3.660992 2.516931 4.604568 5.734826 0.000000 8.348674 6.078577 6.128854 5.923917 5.713963 2.563597 6.622214 7.573551 8.465082 4.681023 3.433893 5.345082 4.828310 3.882511 2.159169 3.381721 1.082866 2.140742 5.401824 7.259299 8.569868 3.886618 4.898585 4.522840 6.194507 5.900473 6.604223 4.864617 5.698211 4.642032 4.512544 5.915102 2.449334 4.265473 6.546928 0.000000 13.835514 7.223024 5.794041 7.637413 4.909650 8.591216 2.136716 3.235061 2.148079 4.003261 5.043746 2.884827 3.872267 6.121950 5.311008 7.196734 6.516864 7.377373 6.571328 1.079302 3.152905 9.720488 10.568498 10.221061 11.796975 11.480909 12.202900 2.554676 3.603296 4.936792 3.442783 3.663713 4.831656 8.071800 4.583635 6.973215 0.000000 14.840432 6.890268 5.918996 8.029821 4.679387 10.659615 3.137792 2.103556 2.151702 4.995306 6.488425 4.476956 5.025931 7.214029 7.412782 8.599574 8.763812 9.293323 6.889706 3.137903 1.079078 11.454741 12.428524 11.522336 13.399859 12.555846 13.447067 5.199424 4.795713 5.806972 5.483891 4.130943 7.217641 9.253728 3.753625 9.520588 4.166031 0.000000 4.887308 7.145103 7.216894 5.698896 8.409409 2.577485 9.646751 10.424904 11.768006 7.844069 6.339598 8.192093 8.745806 5.534065 5.959751 4.191722 4.763831 3.698166 6.312628 10.550467 11.637197 2.139105 1.082757 3.394254 2.160565 3.875625 3.393514 7.911560 7.862930 8.663902 8.731970 9.768131 6.819010 3.816062 9.236833 4.875269 10.375597 12.528324 0.000000 4.879904 4.872356 6.139315 4.780743 6.239134 2.670087 8.528650 8.944407 10.619027 6.118758 4.759422 7.212701 6.734345 4.052882 4.605301 3.035845 3.775202 2.847812 4.826033 9.620264 10.188393 2.150171 3.398937 1.082980 3.877901 2.153012 3.390858 7.330790 7.152954 6.195417 7.097093 7.672069 5.469430 2.947856 7.194909 4.197252 9.751470 10.898379 4.281045 0.000000 2.862583 8.080456 8.530387 6.605419 9.911827 4.526444 11.543016 12.136320 13.720805 9.630667 8.148281 10.104851 10.620219 7.093681 7.984054 5.752481 6.842091 5.599774 7.509688 12.576847 13.414676 3.391841 2.154750 3.877138 1.082204 3.401862 2.148926 10.001618 9.659357 10.426447 10.776244 11.599092 8.926249 5.011564 10.745773 7.041897 12.528888 14.212795 2.501062 4.960085 0.000000 2.861507 6.142561 7.622232 5.814706 8.132174 4.571437 10.608443 10.872061 12.730978 8.267829 6.972376 9.311153 9.018236 5.992318 7.015823 4.957778 6.181701 5.065620 6.292961 11.790012 12.160288 3.392178 3.875250 2.152559 3.401460 1.082233 2.150076 9.532795 9.073597 8.469143 9.483313 9.880180 7.928382 4.371304 9.031189 6.580199 12.000752 12.779837 4.957849 2.488731 4.290298 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5075281 0.0682479 0.0637817 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= 1.32D-06 NBF= 692 NBsUse= 689 1.00D-06 EigRej= 9.38D-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= 695 695 695 695 695 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.79115462364 -1769.79115462377 -0.000000000127 -1769.79115462 2 1.763826594687e+03 -9.339583614180e+03 3.216084733097e+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. PT1568.400S Wed Sep 1 12:37:36 2021 GINC-BELVIS8 PAULAPLA 01-Sep-2021 0 Wavefunction mefentrifluconazole CONF77 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1769.7911546 RMSD=4.645e-09 Dipole=-0.9100209,1.4802142,-0.3711358 Quadrupole=-8.9063178,3.0534422,5.8528756,-6.5537483,-3.5197339,0.8649849 PG=C01[X(C18H15Cl1F3N3O2)] 0 -5.9640147193 -4.4696772854 0.0772736712 0 1.7367692739 -1.9130533793 0.0409813386 0 2.186031837 -0.5013742316 1.6495668199 0 0.3834655593 -1.6764315393 1.7044952024 0 3.1822660949 0.2489790254 -0.7321565711 0 -3.1761252972 0.7048875149 -0.4981590004 0 4.3025544443 2.6845659931 0.6049719764 0 5.2869164639 1.7546579302 0.4877645833 0 6.1708760378 3.832997829 0.5127790541 0 2.5030419166 1.4918041795 -0.6588316314 0 0.9974873808 1.1943461726 -0.5648353409 0 2.9022994626 2.2807772502 0.6239863086 0 2.8793035012 2.3115220932 -1.9083847425 0 0.4256103736 0.091350053 0.1124055821 0 0.1070086762 2.0957899446 -1.1640707076 0 -0.9617716406 -0.0880704964 0.1204630775 0 -1.269947245 1.926698119 -1.1504130839 0 -1.8060497614 0.8150956194 -0.5151907355 0 1.2035476143 -0.989806376 0.8588765807 0 4.8546248488 3.9149941303 0.6108333054 0 6.3851619732 2.4942329634 0.4361681619 0 -3.7719200114 -0.5379614787 -0.354435935 0 -4.7593385631 -0.670549238 0.6152465808 0 -3.4546906147 -1.5991495488 -1.200436109 0 -5.4398417575 -1.8787344577 0.7470917223 0 -4.1261281937 -2.8100821446 -1.0648148897 0 -5.1144617695 -2.9399535478 -0.0918840145 0 2.3037958059 3.1895259877 0.6986442279 0 2.7271564518 1.6660460371 1.5040482666 0 2.4879382757 1.8211168596 -2.8000634786 0 2.5201508227 3.342941461 -1.8772014 0 3.9668786775 2.3404576333 -1.9873747018 0 0.4973431805 2.9598017434 -1.6828361226 0 -1.3894690362 -0.9347491218 0.6358149393 0 4.093014938 0.3761152252 -0.4188120354 0 -1.9301039847 2.6370279074 -1.6323081243 0 4.271134585 4.8192249966 0.6932841065 0 7.3645803442 2.0507296009 0.3442277926 0 -4.9885436546 0.172133158 1.2553355013 0 -2.6868873851 -1.4788308711 -1.9546557461 0 -6.2109432419 -1.996399514 1.4972410222 0 -3.8898557704 -3.6440473234 -1.7128155909 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/CONF7 #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 CONF77 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 2589.9289422184 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 -0.0478104456 0.000000 8.114168 0.000000 9.200152 2.186829 0.000000 7.123242 2.157475 2.152446 0.000000 10.323534 2.713225 2.688516 4.180641 0.000000 5.905893 5.592926 5.900892 4.815917 6.379008 0.000000 12.524540 5.295228 3.964979 5.965443 2.995838 7.814517 0.000000 12.864459 5.123989 4.006863 6.107097 2.860914 8.584704 1.359204 0.000000 14.709849 7.273307 5.996503 8.078869 4.829787 9.908254 2.194999 2.258652 0.000000 10.381337 3.559490 3.066261 4.485046 1.418216 5.735677 2.501625 3.022207 4.506314 0.000000 8.997554 3.251074 3.031779 3.710559 2.386414 4.202744 3.809550 4.452091 5.906580 1.537534 0.000000 11.157018 4.391648 3.050446 4.813681 2.458802 6.378862 1.457436 2.445763 3.620131 1.558046 2.494381 0.000000 11.319531 4.790872 4.588249 5.931769 2.393613 6.421700 2.912347 3.442126 4.360203 1.541069 2.567964 2.532662 0.000000 7.850574 2.396220 2.411072 2.379407 2.887435 3.704284 4.690212 5.151678 6.867919 2.621412 1.415026 3.345040 3.877289 0.000000 9.027936 4.492115 4.357081 4.747078 3.613097 3.627260 4.591163 5.447603 6.526883 2.522110 1.401655 3.323405 2.878569 2.397640 0.000000 6.650021 3.258681 3.523868 2.615667 4.244245 2.432044 5.969539 6.525079 8.148825 3.886932 2.439861 4.560265 4.962673 1.398959 2.749830 0.000000 8.028394 5.020304 5.067466 4.885368 4.776179 2.356220 5.891393 6.760598 7.859137 3.829652 2.453671 4.547693 4.235433 2.799666 1.387367 2.401956 0.000000 6.750445 4.505962 4.728211 3.991076 5.025023 1.374606 6.485733 7.224878 8.590448 4.364268 2.829508 5.061077 5.112027 2.428578 2.391864 1.390169 1.388011 0.000000 8.005895 1.343750 1.352417 1.363473 2.825120 4.888258 4.813452 4.933934 6.932069 3.185987 2.615328 3.692919 4.622192 1.526861 3.849106 2.459063 4.319887 3.768741 0.000000 13.697823 6.634146 5.263522 7.242334 4.247361 8.719381 1.348618 2.206598 1.322443 3.607470 4.864322 2.546058 3.580430 5.872381 5.385132 7.077814 6.675754 7.432489 6.119555 0.000000 14.181926 6.417780 5.298933 7.417780 4.082241 9.772049 2.098089 1.325057 1.357969 4.156290 5.631940 3.494448 4.221535 6.433889 6.491127 7.793933 7.838369 8.415494 6.258302 2.095618 0.000000 4.522172 5.691475 6.286060 4.775201 7.008755 1.385749 8.746558 9.382320 10.895712 6.602102 5.078622 7.310800 7.400884 4.270039 4.757966 2.885284 3.601110 2.391914 5.141164 9.755913 10.629467 0.000000 4.021695 6.638751 7.024002 5.352261 8.107411 2.374460 9.663064 10.335624 11.822099 7.683828 6.165345 8.210426 8.579646 5.264697 5.873665 3.873707 4.694582 3.493844 5.976395 10.651550 11.586536 1.390273 0.000000 4.021092 5.347047 6.414466 4.814150 6.905365 2.424743 9.043482 9.513871 11.184582 6.733640 5.294289 7.667703 7.477568 4.431487 5.132212 3.200434 4.148157 3.002692 5.129449 10.135640 10.782252 1.393726 2.420973 0.000000 2.726976 7.211346 7.801636 5.904952 9.003115 3.653788 10.759098 11.328377 12.941698 8.742228 7.252874 9.322447 9.685968 6.219935 7.086391 4.863358 5.955658 4.696224 6.703530 11.813632 12.611512 2.406865 1.392903 2.794970 0.000000 2.726985 6.033325 7.248542 5.412086 7.929763 3.684917 10.199119 10.576047 12.355064 7.913087 6.522029 8.841250 8.718860 5.524715 6.480500 4.339053 5.531924 4.338982 5.951423 11.344090 11.869117 2.406789 2.793056 1.391251 2.424099 0.000000 1.757956 6.929036 7.891548 5.920361 8.911506 4.148141 10.990952 11.426462 13.175634 8.831097 7.394054 9.593590 9.735397 6.318460 7.332943 5.042139 6.291667 5.022467 6.680139 12.118862 12.729908 2.764221 2.403402 2.404472 1.391380 1.392934 0.000000 11.287435 5.175940 3.813249 5.327002 3.386107 6.134762 2.063685 3.316975 3.924654 2.182819 2.698808 1.090690 2.810463 3.670143 3.080883 4.662710 4.217272 4.899198 4.324701 2.653440 4.148479 7.205377 8.049534 7.726454 9.254919 8.969337 9.655361 0.000000 10.734023 3.991414 2.238683 4.087202 2.686227 6.307249 2.080288 2.755550 4.187780 2.181430 2.737615 1.087694 3.476275 3.116641 3.764135 4.312705 4.805304 5.035018 3.129087 3.222068 3.899649 7.109825 7.892861 7.496064 8.935229 8.579178 9.233266 1.774514 0.000000 10.921935 4.751823 5.028352 6.078873 2.688856 6.215010 3.953814 4.318392 5.346646 2.166460 2.758719 3.479526 1.090300 3.965825 2.901852 4.906625 4.105386 4.966997 4.789446 4.649704 5.110248 7.122652 8.390218 7.040729 9.440387 8.258630 9.370086 3.761304 4.313543 0.000000 11.697780 5.649654 5.227666 6.525954 3.364837 6.427180 3.125957 3.971234 4.390895 2.216174 2.942324 2.744116 1.092606 4.349538 2.808415 5.280747 4.110816 5.192407 5.290772 3.459383 4.583699 7.547872 8.678212 7.783380 9.874933 9.093552 10.047360 2.589465 3.779905 1.780074 0.000000 12.217338 5.213441 4.947198 6.527339 2.562318 7.477657 2.636541 2.865654 3.651856 2.151292 3.486327 2.820655 1.090824 4.691284 3.954275 5.884923 5.319403 6.149858 5.179556 3.165113 3.427142 8.416697 9.590968 8.439163 10.666081 9.637216 10.674567 3.271309 3.765870 1.765628 1.763557 0.000000 10.002214 5.315303 5.092771 5.742964 3.932068 4.470175 4.448534 5.394802 6.145907 2.688202 2.148698 3.400929 2.478886 3.384679 1.080738 3.830200 2.115205 3.356900 4.749572 5.015896 6.274818 5.676760 6.789207 6.052712 8.035306 7.419569 8.296421 2.997915 4.099037 2.550935 2.067928 3.537514 0.000000 5.808111 3.329305 3.741619 2.198970 4.916637 2.677022 6.745334 7.199233 8.938980 4.766121 3.416456 5.362744 5.935794 2.149733 3.829256 1.079526 3.375319 2.135488 2.603176 7.906285 8.499568 2.610385 3.380273 2.842250 4.160410 3.728045 4.292547 5.536587 4.946167 5.868078 6.316567 6.804305 4.909555 0.000000 11.174598 3.317167 2.946992 4.741533 0.971500 7.277004 2.533966 2.036581 4.139493 1.957137 3.205170 2.476483 2.727219 3.716603 4.404650 5.104621 5.630356 5.916161 3.441984 3.763493 3.235947 7.918136 8.973792 7.840948 9.865041 8.838749 9.791875 3.516432 2.688286 3.214756 3.660992 2.516931 4.604568 5.734826 0.000000 8.348674 6.078577 6.128854 5.923917 5.713963 2.563597 6.622214 7.573551 8.465082 4.681023 3.433893 5.345082 4.828310 3.882511 2.159169 3.381721 1.082866 2.140742 5.401824 7.259299 8.569868 3.886618 4.898585 4.522840 6.194507 5.900473 6.604223 4.864617 5.698211 4.642032 4.512544 5.915102 2.449334 4.265473 6.546928 0.000000 13.835514 7.223024 5.794041 7.637413 4.909650 8.591216 2.136716 3.235061 2.148079 4.003261 5.043746 2.884827 3.872267 6.121950 5.311008 7.196734 6.516864 7.377373 6.571328 1.079302 3.152905 9.720488 10.568498 10.221061 11.796975 11.480909 12.202900 2.554676 3.603296 4.936792 3.442783 3.663713 4.831656 8.071800 4.583635 6.973215 0.000000 14.840432 6.890268 5.918996 8.029821 4.679387 10.659615 3.137792 2.103556 2.151702 4.995306 6.488425 4.476956 5.025931 7.214029 7.412782 8.599574 8.763812 9.293323 6.889706 3.137903 1.079078 11.454741 12.428524 11.522336 13.399859 12.555846 13.447067 5.199424 4.795713 5.806972 5.483891 4.130943 7.217641 9.253728 3.753625 9.520588 4.166031 0.000000 4.887308 7.145103 7.216894 5.698896 8.409409 2.577485 9.646751 10.424904 11.768006 7.844069 6.339598 8.192093 8.745806 5.534065 5.959751 4.191722 4.763831 3.698166 6.312628 10.550467 11.637197 2.139105 1.082757 3.394254 2.160565 3.875625 3.393514 7.911560 7.862930 8.663902 8.731970 9.768131 6.819010 3.816062 9.236833 4.875269 10.375597 12.528324 0.000000 4.879904 4.872356 6.139315 4.780743 6.239134 2.670087 8.528650 8.944407 10.619027 6.118758 4.759422 7.212701 6.734345 4.052882 4.605301 3.035845 3.775202 2.847812 4.826033 9.620264 10.188393 2.150171 3.398937 1.082980 3.877901 2.153012 3.390858 7.330790 7.152954 6.195417 7.097093 7.672069 5.469430 2.947856 7.194909 4.197252 9.751470 10.898379 4.281045 0.000000 2.862583 8.080456 8.530387 6.605419 9.911827 4.526444 11.543016 12.136320 13.720805 9.630667 8.148281 10.104851 10.620219 7.093681 7.984054 5.752481 6.842091 5.599774 7.509688 12.576847 13.414676 3.391841 2.154750 3.877138 1.082204 3.401862 2.148926 10.001618 9.659357 10.426447 10.776244 11.599092 8.926249 5.011564 10.745773 7.041897 12.528888 14.212795 2.501062 4.960085 0.000000 2.861507 6.142561 7.622232 5.814706 8.132174 4.571437 10.608443 10.872061 12.730978 8.267829 6.972376 9.311153 9.018236 5.992318 7.015823 4.957778 6.181701 5.065620 6.292961 11.790012 12.160288 3.392178 3.875250 2.152559 3.401460 1.082233 2.150076 9.532795 9.073597 8.469143 9.483313 9.880180 7.928382 4.371304 9.031189 6.580199 12.000752 12.779837 4.957849 2.488731 4.290298 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5075281 0.0682479 0.0637817 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= 1.32D-06 NBF= 692 NBsUse= 689 1.00D-06 EigRej= 9.38D-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= 695 695 695 695 695 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.79115462365 -1769.79115462360 0.000000000044 -1769.79115462 2 1.763826594687e+03 -9.339583614180e+03 3.216084733097e+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 4.4756 277.02 0.0634 0.000 102 103 0.67082 102 104 -0.12169 -1769.62668002 2 Singlet-A 4.8341 256.48 0.2911 0.000 102 103 0.13145 102 104 0.65845 102 105 0.15471 3 Singlet-A 4.9190 252.05 0.0618 0.000 98 104 0.12626 100 106 0.15171 101 103 0.19536 101 104 -0.10544 102 104 -0.16570 102 105 0.59051 4 Singlet-A 5.1191 242.20 0.0619 0.000 101 103 0.62991 102 105 -0.24556 5 Singlet-A 5.2870 234.51 0.0055 0.000 101 104 -0.31836 102 106 0.59183 102 107 -0.11415 6 Singlet-A 5.4933 225.70 0.0046 0.000 98 103 -0.24535 99 103 -0.23642 100 105 -0.10174 101 104 0.35814 101 105 0.34079 102 105 0.12152 102 106 0.23259 102 107 0.11659 7 Singlet-A 5.5303 224.19 0.0158 0.000 98 103 0.22185 98 104 0.11266 99 103 0.12208 100 103 0.17552 100 104 0.23837 101 104 -0.18325 101 105 0.46030 101 106 -0.14272 102 107 -0.15054 8 Singlet-A 5.5811 222.15 0.0039 0.000 98 103 0.16630 99 103 0.24078 100 103 0.13201 101 107 0.12328 102 106 0.13311 102 107 0.58023 9 Singlet-A 5.6258 220.39 0.0084 0.000 97 103 -0.20189 99 103 0.31940 100 103 0.26221 101 104 0.35245 101 105 -0.13707 102 107 -0.25495 102 108 -0.18587 10 Singlet-A 5.7085 217.19 0.0007 0.000 101 109 0.11950 102 108 0.46559 102 109 -0.45408 PT58924.400S Wed Sep 1 13:10:25 2021 GINC-BELVIS8 PAULAPLA 01-Sep-2021 0 Electronic spectrum mefentrifluconazole CONF77 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1769.7911546 RMSD=4.641e-09 PG=C01 [X(C18H15Cl1F3N3O2)] 0 -5.9640147193 -4.4696772854 0.0772736712 0 1.7367692739 -1.9130533793 0.0409813386 0 2.186031837 -0.5013742316 1.6495668199 0 0.3834655593 -1.6764315393 1.7044952024 0 3.1822660949 0.2489790254 -0.7321565711 0 -3.1761252972 0.7048875149 -0.4981590004 0 4.3025544443 2.6845659931 0.6049719764 0 5.2869164639 1.7546579302 0.4877645833 0 6.1708760378 3.832997829 0.5127790541 0 2.5030419166 1.4918041795 -0.6588316314 0 0.9974873808 1.1943461726 -0.5648353409 0 2.9022994626 2.2807772502 0.6239863086 0 2.8793035012 2.3115220932 -1.9083847425 0 0.4256103736 0.091350053 0.1124055821 0 0.1070086762 2.0957899446 -1.1640707076 0 -0.9617716406 -0.0880704964 0.1204630775 0 -1.269947245 1.926698119 -1.1504130839 0 -1.8060497614 0.8150956194 -0.5151907355 0 1.2035476143 -0.989806376 0.8588765807 0 4.8546248488 3.9149941303 0.6108333054 0 6.3851619732 2.4942329634 0.4361681619 0 -3.7719200114 -0.5379614787 -0.354435935 0 -4.7593385631 -0.670549238 0.6152465808 0 -3.4546906147 -1.5991495488 -1.200436109 0 -5.4398417575 -1.8787344577 0.7470917223 0 -4.1261281937 -2.8100821446 -1.0648148897 0 -5.1144617695 -2.9399535478 -0.0918840145 0 2.3037958059 3.1895259877 0.6986442279 0 2.7271564518 1.6660460371 1.5040482666 0 2.4879382757 1.8211168596 -2.8000634786 0 2.5201508227 3.342941461 -1.8772014 0 3.9668786775 2.3404576333 -1.9873747018 0 0.4973431805 2.9598017434 -1.6828361226 0 -1.3894690362 -0.9347491218 0.6358149393 0 4.093014938 0.3761152252 -0.4188120354 0 -1.9301039847 2.6370279074 -1.6323081243 0 4.271134585 4.8192249966 0.6932841065 0 7.3645803442 2.0507296009 0.3442277926 0 -4.9885436546 0.172133158 1.2553355013 0 -2.6868873851 -1.4788308711 -1.9546557461 0 -6.2109432419 -1.996399514 1.4972410222 0 -3.8898557704 -3.6440473234 -1.7128155909 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/CONF7 #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 CONF77 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 2589.9289422184 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 -0.0478104456 0.000000 8.114168 0.000000 9.200152 2.186829 0.000000 7.123242 2.157475 2.152446 0.000000 10.323534 2.713225 2.688516 4.180641 0.000000 5.905893 5.592926 5.900892 4.815917 6.379008 0.000000 12.524540 5.295228 3.964979 5.965443 2.995838 7.814517 0.000000 12.864459 5.123989 4.006863 6.107097 2.860914 8.584704 1.359204 0.000000 14.709849 7.273307 5.996503 8.078869 4.829787 9.908254 2.194999 2.258652 0.000000 10.381337 3.559490 3.066261 4.485046 1.418216 5.735677 2.501625 3.022207 4.506314 0.000000 8.997554 3.251074 3.031779 3.710559 2.386414 4.202744 3.809550 4.452091 5.906580 1.537534 0.000000 11.157018 4.391648 3.050446 4.813681 2.458802 6.378862 1.457436 2.445763 3.620131 1.558046 2.494381 0.000000 11.319531 4.790872 4.588249 5.931769 2.393613 6.421700 2.912347 3.442126 4.360203 1.541069 2.567964 2.532662 0.000000 7.850574 2.396220 2.411072 2.379407 2.887435 3.704284 4.690212 5.151678 6.867919 2.621412 1.415026 3.345040 3.877289 0.000000 9.027936 4.492115 4.357081 4.747078 3.613097 3.627260 4.591163 5.447603 6.526883 2.522110 1.401655 3.323405 2.878569 2.397640 0.000000 6.650021 3.258681 3.523868 2.615667 4.244245 2.432044 5.969539 6.525079 8.148825 3.886932 2.439861 4.560265 4.962673 1.398959 2.749830 0.000000 8.028394 5.020304 5.067466 4.885368 4.776179 2.356220 5.891393 6.760598 7.859137 3.829652 2.453671 4.547693 4.235433 2.799666 1.387367 2.401956 0.000000 6.750445 4.505962 4.728211 3.991076 5.025023 1.374606 6.485733 7.224878 8.590448 4.364268 2.829508 5.061077 5.112027 2.428578 2.391864 1.390169 1.388011 0.000000 8.005895 1.343750 1.352417 1.363473 2.825120 4.888258 4.813452 4.933934 6.932069 3.185987 2.615328 3.692919 4.622192 1.526861 3.849106 2.459063 4.319887 3.768741 0.000000 13.697823 6.634146 5.263522 7.242334 4.247361 8.719381 1.348618 2.206598 1.322443 3.607470 4.864322 2.546058 3.580430 5.872381 5.385132 7.077814 6.675754 7.432489 6.119555 0.000000 14.181926 6.417780 5.298933 7.417780 4.082241 9.772049 2.098089 1.325057 1.357969 4.156290 5.631940 3.494448 4.221535 6.433889 6.491127 7.793933 7.838369 8.415494 6.258302 2.095618 0.000000 4.522172 5.691475 6.286060 4.775201 7.008755 1.385749 8.746558 9.382320 10.895712 6.602102 5.078622 7.310800 7.400884 4.270039 4.757966 2.885284 3.601110 2.391914 5.141164 9.755913 10.629467 0.000000 4.021695 6.638751 7.024002 5.352261 8.107411 2.374460 9.663064 10.335624 11.822099 7.683828 6.165345 8.210426 8.579646 5.264697 5.873665 3.873707 4.694582 3.493844 5.976395 10.651550 11.586536 1.390273 0.000000 4.021092 5.347047 6.414466 4.814150 6.905365 2.424743 9.043482 9.513871 11.184582 6.733640 5.294289 7.667703 7.477568 4.431487 5.132212 3.200434 4.148157 3.002692 5.129449 10.135640 10.782252 1.393726 2.420973 0.000000 2.726976 7.211346 7.801636 5.904952 9.003115 3.653788 10.759098 11.328377 12.941698 8.742228 7.252874 9.322447 9.685968 6.219935 7.086391 4.863358 5.955658 4.696224 6.703530 11.813632 12.611512 2.406865 1.392903 2.794970 0.000000 2.726985 6.033325 7.248542 5.412086 7.929763 3.684917 10.199119 10.576047 12.355064 7.913087 6.522029 8.841250 8.718860 5.524715 6.480500 4.339053 5.531924 4.338982 5.951423 11.344090 11.869117 2.406789 2.793056 1.391251 2.424099 0.000000 1.757956 6.929036 7.891548 5.920361 8.911506 4.148141 10.990952 11.426462 13.175634 8.831097 7.394054 9.593590 9.735397 6.318460 7.332943 5.042139 6.291667 5.022467 6.680139 12.118862 12.729908 2.764221 2.403402 2.404472 1.391380 1.392934 0.000000 11.287435 5.175940 3.813249 5.327002 3.386107 6.134762 2.063685 3.316975 3.924654 2.182819 2.698808 1.090690 2.810463 3.670143 3.080883 4.662710 4.217272 4.899198 4.324701 2.653440 4.148479 7.205377 8.049534 7.726454 9.254919 8.969337 9.655361 0.000000 10.734023 3.991414 2.238683 4.087202 2.686227 6.307249 2.080288 2.755550 4.187780 2.181430 2.737615 1.087694 3.476275 3.116641 3.764135 4.312705 4.805304 5.035018 3.129087 3.222068 3.899649 7.109825 7.892861 7.496064 8.935229 8.579178 9.233266 1.774514 0.000000 10.921935 4.751823 5.028352 6.078873 2.688856 6.215010 3.953814 4.318392 5.346646 2.166460 2.758719 3.479526 1.090300 3.965825 2.901852 4.906625 4.105386 4.966997 4.789446 4.649704 5.110248 7.122652 8.390218 7.040729 9.440387 8.258630 9.370086 3.761304 4.313543 0.000000 11.697780 5.649654 5.227666 6.525954 3.364837 6.427180 3.125957 3.971234 4.390895 2.216174 2.942324 2.744116 1.092606 4.349538 2.808415 5.280747 4.110816 5.192407 5.290772 3.459383 4.583699 7.547872 8.678212 7.783380 9.874933 9.093552 10.047360 2.589465 3.779905 1.780074 0.000000 12.217338 5.213441 4.947198 6.527339 2.562318 7.477657 2.636541 2.865654 3.651856 2.151292 3.486327 2.820655 1.090824 4.691284 3.954275 5.884923 5.319403 6.149858 5.179556 3.165113 3.427142 8.416697 9.590968 8.439163 10.666081 9.637216 10.674567 3.271309 3.765870 1.765628 1.763557 0.000000 10.002214 5.315303 5.092771 5.742964 3.932068 4.470175 4.448534 5.394802 6.145907 2.688202 2.148698 3.400929 2.478886 3.384679 1.080738 3.830200 2.115205 3.356900 4.749572 5.015896 6.274818 5.676760 6.789207 6.052712 8.035306 7.419569 8.296421 2.997915 4.099037 2.550935 2.067928 3.537514 0.000000 5.808111 3.329305 3.741619 2.198970 4.916637 2.677022 6.745334 7.199233 8.938980 4.766121 3.416456 5.362744 5.935794 2.149733 3.829256 1.079526 3.375319 2.135488 2.603176 7.906285 8.499568 2.610385 3.380273 2.842250 4.160410 3.728045 4.292547 5.536587 4.946167 5.868078 6.316567 6.804305 4.909555 0.000000 11.174598 3.317167 2.946992 4.741533 0.971500 7.277004 2.533966 2.036581 4.139493 1.957137 3.205170 2.476483 2.727219 3.716603 4.404650 5.104621 5.630356 5.916161 3.441984 3.763493 3.235947 7.918136 8.973792 7.840948 9.865041 8.838749 9.791875 3.516432 2.688286 3.214756 3.660992 2.516931 4.604568 5.734826 0.000000 8.348674 6.078577 6.128854 5.923917 5.713963 2.563597 6.622214 7.573551 8.465082 4.681023 3.433893 5.345082 4.828310 3.882511 2.159169 3.381721 1.082866 2.140742 5.401824 7.259299 8.569868 3.886618 4.898585 4.522840 6.194507 5.900473 6.604223 4.864617 5.698211 4.642032 4.512544 5.915102 2.449334 4.265473 6.546928 0.000000 13.835514 7.223024 5.794041 7.637413 4.909650 8.591216 2.136716 3.235061 2.148079 4.003261 5.043746 2.884827 3.872267 6.121950 5.311008 7.196734 6.516864 7.377373 6.571328 1.079302 3.152905 9.720488 10.568498 10.221061 11.796975 11.480909 12.202900 2.554676 3.603296 4.936792 3.442783 3.663713 4.831656 8.071800 4.583635 6.973215 0.000000 14.840432 6.890268 5.918996 8.029821 4.679387 10.659615 3.137792 2.103556 2.151702 4.995306 6.488425 4.476956 5.025931 7.214029 7.412782 8.599574 8.763812 9.293323 6.889706 3.137903 1.079078 11.454741 12.428524 11.522336 13.399859 12.555846 13.447067 5.199424 4.795713 5.806972 5.483891 4.130943 7.217641 9.253728 3.753625 9.520588 4.166031 0.000000 4.887308 7.145103 7.216894 5.698896 8.409409 2.577485 9.646751 10.424904 11.768006 7.844069 6.339598 8.192093 8.745806 5.534065 5.959751 4.191722 4.763831 3.698166 6.312628 10.550467 11.637197 2.139105 1.082757 3.394254 2.160565 3.875625 3.393514 7.911560 7.862930 8.663902 8.731970 9.768131 6.819010 3.816062 9.236833 4.875269 10.375597 12.528324 0.000000 4.879904 4.872356 6.139315 4.780743 6.239134 2.670087 8.528650 8.944407 10.619027 6.118758 4.759422 7.212701 6.734345 4.052882 4.605301 3.035845 3.775202 2.847812 4.826033 9.620264 10.188393 2.150171 3.398937 1.082980 3.877901 2.153012 3.390858 7.330790 7.152954 6.195417 7.097093 7.672069 5.469430 2.947856 7.194909 4.197252 9.751470 10.898379 4.281045 0.000000 2.862583 8.080456 8.530387 6.605419 9.911827 4.526444 11.543016 12.136320 13.720805 9.630667 8.148281 10.104851 10.620219 7.093681 7.984054 5.752481 6.842091 5.599774 7.509688 12.576847 13.414676 3.391841 2.154750 3.877138 1.082204 3.401862 2.148926 10.001618 9.659357 10.426447 10.776244 11.599092 8.926249 5.011564 10.745773 7.041897 12.528888 14.212795 2.501062 4.960085 0.000000 2.861507 6.142561 7.622232 5.814706 8.132174 4.571437 10.608443 10.872061 12.730978 8.267829 6.972376 9.311153 9.018236 5.992318 7.015823 4.957778 6.181701 5.065620 6.292961 11.790012 12.160288 3.392178 3.875250 2.152559 3.401460 1.082233 2.150076 9.532795 9.073597 8.469143 9.483313 9.880180 7.928382 4.371304 9.031189 6.580199 12.000752 12.779837 4.957849 2.488731 4.290298 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5075281 0.0682479 0.0637817 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= 9.76D-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= 1282 1282 1282 1282 1282 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.79567661260 -1769.88524168254 -0.089565069937 -1769.88501507884 0.000226603700 -1769.88597214435 -0.000957065508 -1769.88602250194 -0.000050357588 -1769.88603458086 -0.000012078919 -1769.88603664570 -0.000002064844 -1769.88603673469 -0.000000088994 -1769.88603676209 -0.000000027395 -1769.88603676260 -0.000000000510 -1769.88603676257 0.000000000034 -1769.88603676271 -0.000000000140 -1769.88603676 12 1.763352045904e+03 -9.339777938853e+03 3.216658724414e+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. PT51126.200S Wed Sep 1 13:38:54 2021 GINC-BELVIS8 PAULAPLA 01-Sep-2021 0 Single Point mefentrifluconazole CONF77 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1769.8860368 RMSD=4.622e-09 Dipole=-0.8725725,1.4407635,-0.3538672 Quadrupole=-8.6383915,2.852561,5.7858305,-6.8114391,-3.2808238,0.9108623 PG=C01 [X(C18H15Cl1F3N3O2)] 0 -5.9640147193 -4.4696772854 0.0772736712 0 1.7367692739 -1.9130533793 0.0409813386 0 2.186031837 -0.5013742316 1.6495668199 0 0.3834655593 -1.6764315393 1.7044952024 0 3.1822660949 0.2489790254 -0.7321565711 0 -3.1761252972 0.7048875149 -0.4981590004 0 4.3025544443 2.6845659931 0.6049719764 0 5.2869164639 1.7546579302 0.4877645833 0 6.1708760378 3.832997829 0.5127790541 0 2.5030419166 1.4918041795 -0.6588316314 0 0.9974873808 1.1943461726 -0.5648353409 0 2.9022994626 2.2807772502 0.6239863086 0 2.8793035012 2.3115220932 -1.9083847425 0 0.4256103736 0.091350053 0.1124055821 0 0.1070086762 2.0957899446 -1.1640707076 0 -0.9617716406 -0.0880704964 0.1204630775 0 -1.269947245 1.926698119 -1.1504130839 0 -1.8060497614 0.8150956194 -0.5151907355 0 1.2035476143 -0.989806376 0.8588765807 0 4.8546248488 3.9149941303 0.6108333054 0 6.3851619732 2.4942329634 0.4361681619 0 -3.7719200114 -0.5379614787 -0.354435935 0 -4.7593385631 -0.670549238 0.6152465808 0 -3.4546906147 -1.5991495488 -1.200436109 0 -5.4398417575 -1.8787344577 0.7470917223 0 -4.1261281937 -2.8100821446 -1.0648148897 0 -5.1144617695 -2.9399535478 -0.0918840145 0 2.3037958059 3.1895259877 0.6986442279 0 2.7271564518 1.6660460371 1.5040482666 0 2.4879382757 1.8211168596 -2.8000634786 0 2.5201508227 3.342941461 -1.8772014 0 3.9668786775 2.3404576333 -1.9873747018 0 0.4973431805 2.9598017434 -1.6828361226 0 -1.3894690362 -0.9347491218 0.6358149393 0 4.093014938 0.3761152252 -0.4188120354 0 -1.9301039847 2.6370279074 -1.6323081243 0 4.271134585 4.8192249966 0.6932841065 0 7.3645803442 2.0507296009 0.3442277926 0 -4.9885436546 0.172133158 1.2553355013 0 -2.6868873851 -1.4788308711 -1.9546557461 0 -6.2109432419 -1.996399514 1.4972410222 0 -3.8898557704 -3.6440473234 -1.7128155909