Gaussian 16 GINC-DEPAZ09 PAULAPLA Optimization triflumizole_E CONF18 gas EM64L-G16RevC.01 10-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 89 89 604 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C15H15ClF3N3O)] C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 330.62820959999976 0 1 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2941240/Gau-10266.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2941240/" chk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/gas/CONF18/opt-b3 #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 triflumizole_E CONF18 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 35 19 19 19 16 14 14 14 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 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 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 2 2 2 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 (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 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7276 1.3354 1.3337 1.3456 1.3787 1.4094 1.3982 1.3829 1.3719 1.2558 1.3853 1.2927 1.3698 1.5119 1.1012 1.1015 1.5143 1.1001 1.099 1.3988 1.3924 1.5217 1.0928 1.0931 1.3881 1.4983 1.3805 1.0814 1.3825 1.0805 1.3557 1.0754 1.0916 1.0886 1.0897 1.0773 1.3854 1.0813 1.0781 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 115.0426 128.4237 125.4214 106.1451 127.4454 105.8513 117.2278 114.1702 128.5987 109.6451 111.8755 112.3949 108.7596 107.4904 106.4963 108.7938 110.56 110.0464 110.1903 110.0739 107.1699 121.6751 119.363 118.6371 113.7826 108.8888 107.4487 110.0435 109.9295 106.4597 120.2028 119.8467 119.9452 121.1108 118.9239 119.9613 120.0524 120.6567 119.291 105.4136 123.5693 131.0169 111.3514 111.4091 110.761 108.0495 107.5942 107.5007 111.8925 121.4008 126.7062 107.1911 106.4853 112.108 106.6991 112.1733 111.8162 119.5947 120.1213 120.2837 119.7036 119.9745 120.3201 110.697 121.6522 127.6505 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 16 159.2444 -80.0056 39.7559 -174.9472 63.9202 -54.2755 -179.3635 0.0383 -0.6618 178.74 179.0904 -0.7994 0.1918 -179.698 -179.1342 0.6302 -0.1931 179.5713 179.1099 -0.1918 -90.5024 96.1329 0.1084 -179.6408 0.0206 179.8499 174.7908 52.1713 -62.7546 -5.8898 -128.5093 116.5648 -63.2375 59.8994 174.8261 58.1214 -178.7417 -63.815 176.1077 -60.7554 54.1713 -176.4105 4.4287 -2.9992 177.84 176.6022 -4.1254 3.0353 -177.6923 -59.0416 61.662 -178.7297 178.4542 -60.8421 58.7662 61.5114 -177.7849 -58.1767 0.879 -179.0895 -179.961 0.0705 -178.1614 -57.4945 62.3318 2.6755 123.3424 -116.8313 -0.9204 178.891 179.8147 -0.3739 -179.2114 1.2919 0.7575 -178.7391 -0.1357 -179.9522 179.7425 -0.0739 179.2265 -1.2783 -0.5847 178.9106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 627 A 604 A 965 627 2217.5197827423 38 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= 604 RedAO= T EigKep= 1.27D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 7.91D-07 NBFU= 602 Berny optimization. local minimum Step number 16 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00177 0.00411 0.00492 0.00543 0.00666 0.01210 0.01692 0.01703 0.01902 0.02017 0.02157 0.02257 0.02263 0.02278 0.02305 0.02313 0.02317 0.02377 0.02454 0.02517 0.02613 0.03052 0.03658 0.03757 0.04743 0.04928 0.05483 0.05603 0.05656 0.05706 0.06353 0.07583 0.08516 0.09774 0.10776 0.11169 0.11326 0.11509 0.12362 0.13741 0.14226 0.15579 0.15990 0.15999 0.16001 0.16004 0.16008 0.16019 0.16041 0.16064 0.20788 0.21997 0.22442 0.22507 0.23000 0.23391 0.24253 0.24637 0.24692 0.24859 0.25002 0.25020 0.25052 0.25256 0.25456 0.26669 0.28644 0.30196 0.30642 0.31087 0.31559 0.32769 0.33583 0.33665 0.33773 0.33844 0.34489 0.34520 0.34660 0.34877 0.35102 0.35835 0.35850 0.35932 0.36244 0.36325 0.36708 0.38225 0.40881 0.43483 0.44488 0.44893 0.46014 0.46998 0.47392 0.48035 0.48444 0.48638 0.50387 0.51121 0.51758 0.53054 0.54367 0.58546 0.59242 0.68245 0.77243 0.96177 -6.26052270e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 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 3.32193 2.55152 2.55280 2.58429 2.63930 2.69999 2.66630 2.63991 2.62121 2.38973 2.63801 2.46228 2.61649 2.87411 2.07839 2.07910 2.87381 2.08035 2.07634 2.65891 2.64574 2.89257 2.06786 2.07030 2.63561 2.84108 2.62048 2.04611 2.62141 2.04252 2.57410 2.03147 2.06909 2.06196 2.06484 2.03536 2.63073 2.04569 2.03831 2.00756 2.24408 2.19022 1.84859 2.21578 1.84702 2.04868 1.99432 2.23997 1.91347 1.93848 1.95094 1.90589 1.87331 1.88001 1.88424 1.91509 1.90757 1.93531 1.93207 1.88951 2.12894 2.08266 2.06652 1.97650 1.88918 1.88194 1.91859 1.92630 1.86762 2.10352 2.09573 2.08344 2.11395 2.06991 2.09890 2.08884 2.09620 2.09813 1.84360 2.14783 2.29174 1.93903 1.92895 1.93559 1.88828 1.88444 1.88573 1.95291 2.11165 2.21861 1.86768 1.85258 1.96320 1.85181 1.96586 1.95471 2.08591 2.10216 2.09510 2.08704 2.09050 2.10563 1.93264 2.12014 2.23040 2.76070 -1.41466 0.68563 -3.03265 1.13948 -0.92996 3.13909 -0.02290 -0.03207 3.08913 3.12003 -0.01577 0.00347 -3.13233 -3.12250 0.01337 -0.00494 3.13093 3.09817 -0.01972 -1.50598 1.74542 0.00420 -3.13123 -0.00187 3.13886 2.99849 0.87104 -1.16231 -0.16620 -2.29365 1.95619 -1.08096 1.05096 3.06568 1.01744 -3.13383 -1.11911 3.11496 -1.03631 0.97841 -3.09336 0.08217 -0.06060 3.11493 3.10070 -0.07220 0.06498 -3.10791 -1.05763 1.03872 3.12962 3.11013 -1.07671 1.01420 1.05405 -3.13279 -1.04189 0.01568 -3.12008 3.12357 -0.01219 -3.12424 -1.01174 1.07404 0.05090 2.16340 -2.03401 -0.02403 3.11101 -3.13380 0.00123 -3.11860 0.02681 0.01715 -3.12063 -0.00110 3.14143 3.13403 -0.00663 3.12258 -0.02284 -0.01248 3.12528 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 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 -0.00001 0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00004 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00040 -0.00053 -0.00043 -0.00056 0.00005 0.00007 0.00007 0.00009 -0.00013 0.00001 -0.00016 -0.00001 -0.00000 0.00015 -0.00019 -0.00021 0.00017 0.00002 -0.00012 -0.00003 0.00015 0.00014 0.00013 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00002 0.00006 0.00003 0.00007 -0.00003 0.00001 -0.00004 -0.00001 -0.00008 -0.00007 -0.00008 -0.00009 -0.00007 -0.00009 -0.00007 -0.00005 -0.00007 -0.00001 0.00001 -0.00005 -0.00003 -0.00020 -0.00020 -0.00022 -0.00016 -0.00016 -0.00018 0.00002 0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00003 0.00003 -0.00007 0.00000 -0.00010 -0.00001 0.00001 0.00001 0.00002 3.32195 2.55150 2.55280 2.58427 2.63933 2.70003 2.66628 2.63992 2.62122 2.38975 2.63804 2.46226 2.61650 2.87412 2.07838 2.07910 2.87379 2.08035 2.07633 2.65889 2.64575 2.89257 2.06786 2.07030 2.63562 2.84110 2.62048 2.04611 2.62141 2.04253 2.57411 2.03147 2.06909 2.06196 2.06485 2.03536 2.63074 2.04569 2.03831 2.00755 2.24407 2.19023 1.84859 2.21577 1.84703 2.04869 1.99432 2.23996 1.91348 1.93846 1.95094 1.90593 1.87326 1.88002 1.88422 1.91508 1.90756 1.93533 1.93207 1.88953 2.12893 2.08264 2.06654 1.97652 1.88917 1.88194 1.91858 1.92629 1.86762 2.10350 2.09573 2.08346 2.11394 2.06991 2.09891 2.08884 2.09619 2.09813 1.84360 2.14783 2.29173 1.93904 1.92895 1.93558 1.88828 1.88443 1.88572 1.95291 2.11165 2.21861 1.86768 1.85260 1.96320 1.85181 1.96585 1.95470 2.08590 2.10216 2.09510 2.08704 2.09049 2.10564 1.93264 2.12013 2.23042 2.76066 -1.41465 0.68563 -3.03264 1.13950 -0.92996 3.13869 -0.02343 -0.03249 3.08857 3.12008 -0.01570 0.00354 -3.13224 -3.12263 0.01338 -0.00510 3.13092 3.09816 -0.01957 -1.50618 1.74521 0.00438 -3.13122 -0.00199 3.13883 2.99864 0.87117 -1.16218 -0.16620 -2.29366 1.95617 -1.08097 1.05095 3.06567 1.01741 -3.13386 -1.11915 3.11497 -1.03630 0.97842 -3.09334 0.08223 -0.06057 3.11500 3.10067 -0.07219 0.06494 -3.10792 -1.05772 1.03865 3.12954 3.11004 -1.07678 1.01411 1.05398 -3.13284 -1.04195 0.01567 -3.12007 3.12352 -0.01222 -3.12445 -1.01194 1.07382 0.05073 2.16324 -2.03419 -0.02401 3.11101 -3.13382 0.00121 -3.11860 0.02680 0.01714 -3.12065 -0.00108 3.14135 3.13403 -0.00673 3.12257 -0.02283 -0.01248 3.12531 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.001683 0.000300 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.681914e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7579 1.3502 1.3509 1.3675 1.3967 1.4288 1.4109 1.397 1.3871 1.2646 1.396 1.303 1.3846 1.5209 1.0998 1.1002 1.5208 1.1009 1.0988 1.407 1.4001 1.5307 1.0943 1.0956 1.3947 1.5034 1.3867 1.0828 1.3872 1.0809 1.3622 1.075 1.0949 1.0911 1.0927 1.0771 1.3921 1.0825 1.0786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 115.0248 128.5766 125.4904 105.9165 126.955 105.8264 117.3808 114.2661 128.3408 109.6338 111.0666 111.7808 109.1994 107.3327 107.7165 107.9592 109.7268 109.2959 110.8853 110.6993 108.2612 121.9792 119.3276 118.4027 113.2453 108.2419 107.8271 109.927 110.3687 107.0068 120.5227 120.0766 119.3725 121.1202 118.597 120.2584 119.6816 120.1032 120.2143 105.6304 123.0617 131.3069 111.0983 110.5206 110.9013 108.1903 107.9702 108.0442 111.8936 120.9886 127.1169 107.0099 106.1452 112.483 106.1012 112.6354 111.9968 119.5138 120.4448 120.0403 119.5788 119.7769 120.6439 110.7324 121.4748 127.7928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 158.1767 -81.0538 39.2835 -173.7582 65.2877 -53.283 179.8564 -1.3122 -1.8374 176.994 178.7647 -0.9033 0.1987 -179.4693 -178.906 0.766 -0.2829 179.3892 177.5118 -1.1299 -86.2866 100.0052 0.2409 -179.4065 -0.1071 179.8432 171.8007 49.9068 -66.5957 -9.5223 -131.4162 112.0813 -61.9342 60.2156 175.6506 58.2948 -179.5555 -64.1204 178.474 -59.3762 56.0588 -177.2365 4.7079 -3.4723 178.4721 177.6568 -4.1367 3.7232 -178.0703 -60.5978 59.5142 179.3141 178.1972 -61.6908 58.1092 60.3925 -179.4955 -59.6956 0.8982 -178.7674 178.9674 -0.6982 -179.006 -57.9684 61.5377 2.9161 123.9537 -116.5402 -1.3768 178.2477 -179.5537 0.0708 -178.6827 1.5361 0.9825 -178.7987 -0.0632 179.9905 179.5664 -0.3799 178.9108 -1.3085 -0.7152 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0443431767 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.145039 0.000000 6.072926 2.148199 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2.620999 5.851278 4.442830 7.988459 4.548397 3.904049 2.804450 3.628508 2.168992 4.095564 3.069606 4.036774 6.604445 1.091140 6.883522 5.238485 2.987130 3.501500 7.839754 4.174245 4.680535 3.147834 3.814559 2.516323 3.076174 3.311847 4.815270 6.372851 1.770689 0.000000 4.161475 6.444125 7.248745 5.985943 3.912204 7.426016 5.951519 9.611159 6.082293 5.283672 3.492961 4.958665 2.174924 5.007019 4.453877 4.523377 8.132202 1.092669 8.495254 6.062655 3.901922 3.927749 9.415162 5.611740 5.842804 3.806130 4.324977 2.500132 2.517375 4.882509 4.993317 7.802548 1.769459 1.767233 0.000000 8.202445 5.845186 3.810759 4.701381 5.096574 2.149996 2.568544 2.133440 2.770007 4.252468 6.413833 3.820150 7.327166 4.657997 4.610675 5.950236 3.246915 7.669872 1.077066 4.601511 5.908941 6.476363 3.198684 4.632451 4.605658 6.918822 6.503309 7.074263 8.295534 4.455843 6.713902 4.232091 8.156483 6.882057 8.476536 0.000000 2.868159 6.010901 6.031514 6.022627 4.652506 6.636247 4.560246 8.384118 5.410487 5.655207 5.409372 3.407801 4.751548 3.870127 2.148511 3.393308 7.810539 4.027656 7.130237 5.373478 1.082533 2.149125 8.753709 6.158341 6.505871 6.062782 6.169247 4.341961 5.679754 2.480830 4.284427 8.004979 4.845977 3.175876 3.949636 6.654584 0.000000 11.402910 8.422196 6.751177 6.542015 6.487866 3.253864 5.521099 2.154079 4.607688 5.110844 7.364706 6.882917 8.770748 7.665729 7.720368 9.037481 2.195373 9.265140 3.166784 7.258241 9.076906 9.657758 1.078630 4.796144 5.008149 7.337167 7.269790 8.950731 9.483484 7.421650 9.720573 2.733127 9.322500 8.750131 10.306028 4.184621 9.790121 0.000000 C15H15ClF3N3O 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 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3869769 0.1563378 0.1420593 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= 620 620 620 620 620 MxSgAt= 38 MxSgA2= 38. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2215.6314879586 38 38 38 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 -0.0456402673 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2171.4554875367 38 38 38 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 -0.0427445912 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2202.3203543607 38 38 38 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 -0.0439917151 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2205.3596956880 38 38 38 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 -0.0447760348 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2209.8751897685 38 38 38 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 -0.0451329872 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2206.2285643802 38 38 38 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 -0.0445771907 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2208.0817183125 38 38 38 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 -0.0448870335 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2208.7597606987 38 38 38 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 -0.0449785760 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2209.1318398455 38 38 38 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 -0.0450269746 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2209.0747987611 38 38 38 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 -0.0450156986 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2209.1028054452 38 38 38 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 -0.0450138714 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2209.1236211552 38 38 38 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 -0.0450143295 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2209.1704844433 38 38 38 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 -0.0450184563 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2209.2026436203 38 38 38 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 -0.0450222736 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2209.2095677516 38 38 38 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 -0.0450235568 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= 604 RedAO= T EigKep= 1.38D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.63D-07 NBFU= 602 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= 619 619 619 619 619 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1579.64668081911 -1579.81694473830 -0.170263919196 -1580.12455438201 -0.307609643708 -1580.16617588946 -0.041621507447 -1580.18633304094 -0.020157151479 -1580.18713601588 -0.000802974940 -1580.18728035584 -0.000144339965 -1580.18730028068 -0.000019924835 -1580.18730114314 -0.000000862464 -1580.18730133609 -0.000000192944 -1580.18730134734 -0.000000011254 -1580.18730134949 -0.000000002154 -1580.18730134978 -0.000000000284 -1580.18730134989 -0.000000000118 -1580.18730134974 0.000000000152 -1580.18730134980 -0.000000000053 -1580.18730135 16 1.575561362673e+03 -8.151761841313e+03 2.778537737724e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 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. -3.55539415e-01 2.03288580e+00 3.18451827e-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 17 9 9 9 8 7 7 7 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 -0.012256972 0.007110957 0.001871565 -0.010766679 -0.003210358 0.010041499 0.003253510 -0.013915972 -0.007401643 0.014303692 0.003102376 0.008690359 -0.007502438 0.002841078 -0.004208670 -0.001985496 0.003783884 0.002450745 -0.004228948 -0.004210413 -0.005073185 0.005223711 -0.011652541 -0.008141375 0.002879465 0.003318156 0.002739404 0.009012676 -0.004876155 -0.000111102 0.001358333 0.004592622 0.009877176 0.000012360 0.000299642 -0.000592943 -0.002173989 -0.000105320 0.002467250 -0.001796128 0.000131313 -0.000250315 0.001455950 0.002106260 -0.004786098 -0.003839138 -0.001276441 0.004475639 0.007797282 0.005773991 0.006807941 -0.001283401 0.002301812 -0.002585059 -0.013400627 -0.004316603 -0.007468179 -0.005380930 0.009573582 -0.006649603 0.000211595 0.003809938 -0.004115535 0.005534036 -0.003175361 -0.000613938 0.012521897 -0.001705221 0.002920265 -0.000182174 0.001174032 -0.000326255 -0.001473466 -0.000123770 0.000863277 0.001364571 0.000619822 -0.001487948 -0.000088968 -0.001799240 -0.000227647 -0.000435442 -0.001557151 -0.000625547 0.000167903 0.000822856 0.001754318 0.001174723 0.000088895 -0.000417540 0.000596312 -0.001245904 0.000883131 -0.000420343 -0.000116127 -0.000156174 0.002032943 0.001225368 0.000134933 0.000490998 -0.001745496 -0.001308578 -0.001947516 0.001130466 0.000400611 -0.000223582 0.000488298 0.000473765 -0.000680631 0.000885919 -0.000350439 0.000674912 -0.000149194 0.000045894 0.014303692 0.004743754 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1580.19085261715 -1580.19085487918 -0.000002262035 -1580.19085490291 -0.000000023732 -1580.19085490848 -0.000000005565 -1580.19085491039 -0.000000001908 -1580.19085491090 -0.000000000518 -1580.19085491091 -0.000000000008 -1580.19085491082 0.000000000093 -1580.19085491079 0.000000000026 -1580.19085491 9 1.574910537486e+03 -8.134683126608e+03 2.770417190017e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 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) PT140230S Fri Dec 10 17:25:47 2021 -3.82414565e-01 1.97145851e+00 3.58190039e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1580.1908549 4.009E-9 6.32E-6 2.8393519,-5.6718532,2.8325013,8.0410894,7.5820543,-3.3802877 C01 [X(C15H15Cl1F3N3O1)] 0.7554927 1.7517621 0.7223225 -0.000000222 0.000000813 -0.000000376 0.000013446 0.000003587 -0.000015387 -0.000000730 0.000009038 0.000004024 0.000005999 0.000000557 0.000000641 -0.000008033 -0.000003466 -0.000009442 -0.000007372 0.000011269 -0.000005372 0.000001354 -0.000004480 -0.000009197 -0.000006895 0.000010028 -0.000009088 0.000015145 0.000000324 0.000000900 0.000007581 -0.000000143 -0.000000612 0.000001504 0.000008523 0.000014570 -0.000017844 -0.000000964 0.000015123 0.000003613 -0.000004323 -0.000003346 0.000010639 -0.000001240 -0.000009952 0.000001882 0.000007306 -0.000003773 -0.000003229 0.000007460 -0.000005239 0.000001635 0.000007071 -0.000002545 0.000002285 -0.000000673 0.000002811 0.000003028 -0.000017515 0.000009779 -0.000019483 -0.000019068 0.000011742 0.000004074 0.000002050 -0.000006504 -0.000002437 -0.000006209 0.000007922 0.000002783 -0.000002859 0.000009052 -0.000001366 0.000000399 0.000003067 -0.000001593 -0.000004667 0.000000830 -0.000001033 -0.000001585 -0.000001465 -0.000000203 -0.000000294 -0.000001083 -0.000000490 0.000000248 0.000000360 -0.000000477 -0.000000201 0.000001340 0.000000586 -0.000000668 -0.000000298 -0.000000780 -0.000000919 -0.000000289 -0.000000774 -0.000002285 0.000004223 -0.000001114 0.000000623 0.000001444 -0.000000578 0.000000650 0.000000333 -0.000001683 -0.000001040 -0.000000206 0.000000121 0.000000602 -0.000001581 0.000000303 0.000000494 0.000000510 0.000000358 0.000001557 -0.000002916 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ09 PAULAPLA Optimization triflumizole_E CONF18 gas EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] 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 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization triflumizole_E CONF18 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 35 19 19 19 16 14 14 14 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 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 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 2 2 2 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 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 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/triflumizole_E/gas/CONF18/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 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7579 1.3502 1.3509 1.3675 1.3967 1.4288 1.4109 1.397 1.3871 1.2646 1.396 1.303 1.3846 1.5209 1.0998 1.1002 1.5208 1.1009 1.0988 1.407 1.4001 1.5307 1.0943 1.0956 1.3947 1.5034 1.3867 1.0828 1.3872 1.0809 1.3622 1.075 1.0949 1.0911 1.0927 1.0771 1.3921 1.0825 1.0786 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 115.0248 128.5766 125.4904 105.9165 126.955 105.8264 117.3808 114.2661 128.3408 109.6338 111.0666 111.7808 109.1994 107.3327 107.7165 107.9592 109.7268 109.2959 110.8853 110.6993 108.2612 121.9792 119.3276 118.4027 113.2453 108.2419 107.8271 109.927 110.3687 107.0068 120.5227 120.0766 119.3725 121.1202 118.597 120.2584 119.6816 120.1032 120.2143 105.6304 123.0617 131.3069 111.0983 110.5206 110.9013 108.1903 107.9702 108.0442 111.8936 120.9886 127.1169 107.0099 106.1452 112.483 106.1012 112.6354 111.9968 119.5138 120.4448 120.0403 119.5788 119.7769 120.6439 110.7324 121.4748 127.7928 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 16 158.1767 -81.0538 39.2835 -173.7582 65.2877 -53.283 179.8564 -1.3122 -1.8374 176.994 178.7647 -0.9033 0.1987 -179.4693 -178.906 0.766 -0.2829 179.3892 177.5118 -1.1299 -86.2866 100.0052 0.2409 -179.4065 -0.1071 179.8432 171.8007 49.9068 -66.5957 -9.5223 -131.4162 112.0813 -61.9342 60.2156 175.6506 58.2948 -179.5555 -64.1204 178.474 -59.3762 56.0588 -177.2365 4.7079 -3.4723 178.4721 177.6568 -4.1367 3.7232 -178.0703 -60.5978 59.5142 179.3141 178.1972 -61.6908 58.1092 60.3925 -179.4955 -59.6956 0.8982 -178.7674 178.9674 -0.6982 -179.006 -57.9684 61.5377 2.9161 123.9537 -116.5402 -1.3768 178.2477 -179.5537 0.0708 -178.6827 1.5361 0.9825 -178.7987 -0.0632 179.9905 179.5664 -0.3799 178.9108 -1.3085 -0.7152 179.0656 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00137 0.00224 0.00273 0.00336 0.00466 0.00509 0.00612 0.00728 0.01061 0.01167 0.01590 0.01782 0.01805 0.01973 0.02081 0.02312 0.02575 0.02587 0.02721 0.02765 0.03116 0.03587 0.03667 0.03859 0.04541 0.04623 0.04876 0.05108 0.05815 0.06016 0.06377 0.06762 0.07237 0.09573 0.09849 0.10146 0.10538 0.10639 0.10942 0.11274 0.11396 0.11830 0.12233 0.12252 0.12290 0.12884 0.13084 0.13749 0.14032 0.14278 0.16008 0.16157 0.18350 0.18984 0.19371 0.19503 0.20314 0.21310 0.22217 0.22671 0.22997 0.23351 0.23508 0.23971 0.24161 0.24804 0.25313 0.25838 0.27638 0.29070 0.30403 0.30786 0.31126 0.31318 0.31372 0.31625 0.32208 0.32705 0.33024 0.33467 0.33676 0.33823 0.34415 0.35523 0.35779 0.35893 0.36127 0.36261 0.36483 0.36920 0.37473 0.38011 0.39158 0.39329 0.40295 0.40645 0.42510 0.43098 0.44518 0.45776 0.46736 0.46853 0.50007 0.50653 0.52513 0.58421 0.71135 1.00235 Angle between quadratic step and forces= 76.78 degrees. 1 2 0.00101326 0.00000081 0.00000053 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 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 3.32193 2.55152 2.55280 2.58429 2.63930 2.69999 2.66630 2.63991 2.62121 2.38973 2.63801 2.46228 2.61649 2.87411 2.07839 2.07910 2.87381 2.08035 2.07634 2.65891 2.64574 2.89257 2.06786 2.07030 2.63561 2.84108 2.62048 2.04611 2.62141 2.04252 2.57410 2.03147 2.06909 2.06196 2.06484 2.03536 2.63073 2.04569 2.03831 2.00756 2.24408 2.19022 1.84859 2.21578 1.84702 2.04868 1.99432 2.23997 1.91347 1.93848 1.95094 1.90589 1.87331 1.88001 1.88424 1.91509 1.90757 1.93531 1.93207 1.88951 2.12894 2.08266 2.06652 1.97650 1.88918 1.88194 1.91859 1.92630 1.86762 2.10352 2.09573 2.08344 2.11395 2.06991 2.09890 2.08884 2.09620 2.09813 1.84360 2.14783 2.29174 1.93903 1.92895 1.93559 1.88828 1.88444 1.88573 1.95291 2.11165 2.21861 1.86768 1.85258 1.96320 1.85181 1.96586 1.95471 2.08591 2.10216 2.09510 2.08704 2.09050 2.10563 1.93264 2.12014 2.23040 2.76070 -1.41466 0.68563 -3.03265 1.13948 -0.92996 3.13909 -0.02290 -0.03207 3.08913 3.12003 -0.01577 0.00347 -3.13233 -3.12250 0.01337 -0.00494 3.13093 3.09817 -0.01972 -1.50598 1.74542 0.00420 -3.13123 -0.00187 3.13886 2.99849 0.87104 -1.16231 -0.16620 -2.29365 1.95619 -1.08096 1.05096 3.06568 1.01744 -3.13383 -1.11911 3.11496 -1.03631 0.97841 -3.09336 0.08217 -0.06060 3.11493 3.10070 -0.07220 0.06498 -3.10791 -1.05763 1.03872 3.12962 3.11013 -1.07671 1.01420 1.05405 -3.13279 -1.04189 0.01568 -3.12008 3.12357 -0.01219 -3.12424 -1.01174 1.07404 0.05090 2.16340 -2.03401 -0.02403 3.11101 -3.13380 0.00123 -3.11860 0.02681 0.01715 -3.12063 -0.00110 3.14143 3.13403 -0.00663 3.12258 -0.02284 -0.01248 3.12528 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 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 -0.00001 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 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00007 -0.00001 0.00002 0.00001 0.00003 -0.00003 0.00001 0.00002 0.00002 0.00004 -0.00002 0.00001 -0.00002 -0.00000 0.00002 -0.00002 -0.00000 -0.00000 -0.00004 0.00002 -0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00000 -0.00000 -0.00008 0.00003 -0.00003 -0.00000 -0.00004 0.00001 -0.00002 -0.00000 0.00002 0.00001 -0.00002 0.00002 0.00008 -0.00008 -0.00000 -0.00003 -0.00002 -0.00000 0.00004 0.00001 0.00000 0.00002 -0.00005 0.00003 0.00001 -0.00003 0.00002 0.00000 -0.00001 -0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00096 0.00105 0.00104 0.00002 0.00001 0.00002 -0.00184 -0.00207 -0.00189 -0.00211 0.00003 0.00004 0.00006 0.00007 -0.00004 -0.00002 -0.00008 -0.00005 -0.00034 -0.00008 0.00008 0.00004 0.00006 0.00003 -0.00001 0.00009 0.00043 0.00040 0.00040 0.00017 0.00015 0.00015 -0.00026 -0.00027 -0.00027 -0.00028 -0.00029 -0.00029 -0.00024 -0.00025 -0.00025 -0.00008 -0.00009 -0.00005 -0.00006 0.00006 0.00009 0.00002 0.00005 -0.00034 -0.00031 -0.00034 -0.00031 -0.00029 -0.00032 -0.00031 -0.00028 -0.00031 0.00003 0.00001 0.00004 0.00002 0.00001 0.00001 -0.00002 -0.00000 0.00001 -0.00003 0.00003 0.00000 -0.00000 -0.00003 0.00001 0.00001 0.00003 0.00003 -0.00003 -0.00014 -0.00005 -0.00015 -0.00004 -0.00004 -0.00002 -0.00002 0.00001 -0.00007 -0.00001 0.00002 0.00001 0.00003 -0.00003 0.00001 0.00002 0.00002 0.00004 -0.00002 0.00001 -0.00002 -0.00000 0.00002 -0.00002 -0.00000 -0.00000 -0.00004 0.00002 -0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00000 -0.00000 -0.00008 0.00003 -0.00003 -0.00000 -0.00004 0.00001 -0.00002 -0.00000 0.00002 0.00001 -0.00002 0.00002 0.00008 -0.00008 -0.00000 -0.00003 -0.00002 -0.00000 0.00004 0.00001 0.00000 0.00002 -0.00005 0.00003 0.00001 -0.00003 0.00002 0.00000 -0.00001 -0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00096 0.00105 0.00104 0.00002 0.00001 0.00002 -0.00184 -0.00207 -0.00189 -0.00211 0.00003 0.00004 0.00006 0.00007 -0.00004 -0.00002 -0.00008 -0.00005 -0.00034 -0.00008 0.00008 0.00004 0.00006 0.00003 -0.00001 0.00009 0.00043 0.00040 0.00040 0.00017 0.00015 0.00015 -0.00026 -0.00027 -0.00027 -0.00028 -0.00029 -0.00029 -0.00024 -0.00025 -0.00025 -0.00008 -0.00009 -0.00005 -0.00006 0.00006 0.00009 0.00002 0.00005 -0.00034 -0.00031 -0.00034 -0.00031 -0.00029 -0.00032 -0.00031 -0.00028 -0.00031 0.00003 0.00001 0.00004 0.00002 0.00001 0.00001 -0.00002 -0.00000 0.00001 -0.00003 0.00003 0.00000 -0.00000 -0.00003 0.00001 0.00001 0.00003 0.00003 -0.00003 -0.00014 -0.00005 -0.00015 -0.00004 -0.00004 -0.00002 -0.00002 3.32194 2.55145 2.55279 2.58430 2.63931 2.70002 2.66627 2.63993 2.62123 2.38976 2.63805 2.46226 2.61650 2.87410 2.07839 2.07911 2.87379 2.08035 2.07634 2.65887 2.64576 2.89257 2.06787 2.07030 2.63563 2.84111 2.62047 2.04611 2.62139 2.04253 2.57410 2.03147 2.06909 2.06195 2.06485 2.03536 2.63075 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-1.07699 1.01388 1.05374 -3.13307 -1.04220 0.01571 -3.12007 3.12361 -0.01216 -3.12424 -1.01173 1.07401 0.05089 2.16340 -2.03404 -0.02400 3.11101 -3.13381 0.00121 -3.11859 0.02682 0.01718 -3.12059 -0.00114 3.14128 3.13398 -0.00679 3.12254 -0.02288 -0.01250 3.12527 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.005643 0.001013 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.283176e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2209.2095677516 38 38 38 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 -0.0450235568 0.000000 5.176485 0.000000 6.135751 2.171431 0.000000 6.054964 2.172589 2.172501 0.000000 5.680422 4.641034 4.508512 3.053146 0.000000 8.153437 5.677398 4.097132 3.882235 3.652357 0.000000 5.948719 4.239083 2.904055 3.025917 2.799912 2.287170 0.000000 10.004749 7.212295 5.271998 5.646508 5.881049 2.229265 4.075537 0.000000 6.810886 4.738687 3.504333 2.994169 2.385652 1.410947 1.264593 3.578571 0.000000 6.857235 4.966097 4.331989 2.991819 1.396659 2.463291 2.509705 4.663604 1.520916 0.000000 5.940439 4.952183 5.338635 3.481971 1.428771 4.824568 4.152503 7.032481 3.671785 2.383335 0.000000 4.553792 3.674473 2.978486 3.003584 2.647185 3.631017 1.395976 5.465815 2.381290 3.048384 3.845844 0.000000 4.853435 5.026702 5.833802 4.169300 2.386212 6.013527 4.845619 8.239986 4.712516 3.677892 1.520753 4.101785 0.000000 4.023140 2.374011 2.376660 2.381320 3.132157 4.494451 2.451326 6.289489 3.272250 3.685549 3.940590 1.407033 3.974018 0.000000 4.019755 4.783804 4.283888 4.314894 3.159962 4.524244 2.413199 6.295276 3.319132 3.831038 4.302808 1.400066 4.240164 2.411222 0.000000 2.724317 2.704769 3.471997 3.427955 3.893555 5.840932 3.719796 7.658040 4.557966 4.769784 4.408472 2.432747 3.934659 1.394703 2.782476 0.000000 9.330696 6.653266 5.201206 4.664366 4.294121 1.396983 3.620338 2.260059 2.529919 2.922113 5.222507 4.895409 6.594037 5.689106 5.752710 7.020956 0.000000 4.666055 6.108194 6.694300 5.315093 2.933934 6.468410 5.188184 8.665424 5.165476 4.268255 2.548154 4.372287 1.530682 4.580865 4.013836 4.406320 7.100734 0.000000 8.708102 6.141718 4.217375 4.660284 4.865497 1.387086 2.798071 1.302980 2.487415 3.794540 6.108274 4.179602 7.197472 5.036269 5.026903 6.389022 2.222242 7.597991 0.000000 5.220740 1.350208 1.350884 1.367545 3.650196 4.378096 2.903961 5.993218 3.417180 3.819609 4.273788 2.521973 4.602657 1.503437 3.794929 2.502492 5.430714 5.556416 4.871127 0.000000 2.731092 4.959325 4.976310 4.968486 3.910688 5.857777 3.690609 7.656923 4.586049 4.876935 4.730784 2.426924 4.201279 2.787609 1.386699 2.414729 7.065756 3.810815 6.376237 4.290984 0.000000 1.757891 4.091803 4.643638 4.598042 4.213568 6.405551 4.190951 8.248850 5.080524 5.261562 4.762589 2.796288 4.032616 2.405320 2.400615 1.387191 7.608023 4.006472 6.953722 3.778011 1.392123 0.000000 10.350554 7.485537 5.784504 5.640603 5.591029 2.198281 4.448983 1.384585 3.580558 4.242219 6.569228 5.818258 7.918451 6.622954 6.667533 7.993934 1.362157 8.398859 2.144498 6.279461 8.024221 8.601047 0.000000 7.632740 6.065446 5.353172 4.065938 2.065094 2.660119 3.246377 4.684523 2.150123 1.099839 2.838814 3.894407 4.179725 4.700814 4.439139 5.736651 2.717276 4.537105 4.015244 4.912035 5.517017 6.073320 4.048428 0.000000 7.364111 4.722933 4.219399 2.583717 2.073997 2.753581 3.131067 4.784390 2.126189 1.100210 2.544990 3.686286 3.954250 3.989756 4.677830 5.097722 2.940502 4.855565 4.057579 3.715041 5.647111 5.812477 4.231878 1.776672 0.000000 6.820037 6.017968 6.282153 4.408769 2.077291 5.131169 4.828588 7.280320 4.152497 2.701216 1.100876 4.693436 2.172163 4.966840 5.025336 5.459151 5.284221 2.802211 6.483084 5.297119 5.507062 5.693761 6.645442 2.722917 2.880384 0.000000 6.369333 4.488471 5.026517 2.949122 2.070303 4.892182 4.397898 7.019159 3.854412 2.604763 1.098751 4.192262 2.168217 4.016849 4.924427 4.562064 5.203662 3.498699 6.157317 3.959690 5.374925 5.196164 6.516175 3.215190 2.288575 1.782478 0.000000 4.026304 4.118911 5.130267 3.653641 2.613760 6.017222 4.551184 8.201132 4.656076 3.896319 2.133527 3.609158 1.094265 3.180654 3.845818 2.951898 6.769769 2.163826 7.079509 3.838939 3.659066 3.199151 8.036044 4.621596 4.125853 3.060100 2.473501 0.000000 5.422806 5.533970 6.590856 4.778179 3.322167 6.887075 5.854920 9.103596 5.642713 4.487206 2.129097 5.135004 1.095556 4.855607 5.315075 4.705999 7.346546 2.170389 8.113417 5.310364 5.177285 4.856815 8.688628 4.927276 4.576003 2.503092 2.446424 1.760380 0.000000 4.877619 5.752126 4.992192 5.042445 3.484929 4.389878 2.616828 6.025624 3.369741 3.960311 4.726466 2.140967 4.812347 3.388679 1.082757 3.865204 5.557991 4.364913 4.828633 4.659349 2.146734 3.385680 6.400646 4.326488 4.941863 5.260336 5.455070 4.621508 5.902570 0.000000 2.861421 2.336096 3.713093 3.646823 4.626267 6.605480 4.597830 8.380603 5.364503 5.488549 4.903563 3.411698 4.330725 2.150726 3.863304 1.080857 7.734526 4.993582 7.145258 2.700443 3.393673 2.145136 8.699740 6.502773 5.641669 5.986495 4.871895 3.252846 4.902471 4.946026 0.000000 9.446193 6.853454 5.690882 4.736345 4.037072 2.178477 4.104024 3.314158 2.870422 2.669621 4.729153 5.219780 6.186433 5.946384 6.039931 7.208163 1.075010 6.735369 3.253028 5.695458 7.278365 7.780848 2.223579 2.234117 2.552336 4.618432 4.689030 6.505504 6.834504 5.879450 7.888226 0.000000 5.706274 7.029275 7.513124 6.012877 3.351785 6.769216 5.793315 8.939392 5.579547 4.520578 2.823145 5.166446 2.179087 5.514759 4.795624 5.462039 7.222330 1.094915 7.968880 6.415236 4.730914 5.064848 8.535247 4.536969 5.109012 2.631897 3.818775 3.079333 2.525852 4.956884 6.061490 6.736340 0.000000 4.406850 5.959461 6.245614 5.138195 2.620999 5.851278 4.442830 7.988459 4.548397 3.904049 2.804450 3.628508 2.168992 4.095564 3.069606 4.036774 6.604445 1.091140 6.883522 5.238485 2.987130 3.501500 7.839754 4.174245 4.680535 3.147834 3.814559 2.516323 3.076174 3.311847 4.815270 6.372851 1.770689 0.000000 4.161475 6.444125 7.248745 5.985943 3.912204 7.426016 5.951519 9.611159 6.082293 5.283672 3.492961 4.958665 2.174924 5.007019 4.453877 4.523377 8.132202 1.092669 8.495254 6.062655 3.901922 3.927749 9.415162 5.611740 5.842804 3.806130 4.324977 2.500132 2.517375 4.882509 4.993317 7.802548 1.769459 1.767233 0.000000 8.202445 5.845186 3.810759 4.701381 5.096574 2.149996 2.568544 2.133440 2.770007 4.252468 6.413833 3.820150 7.327166 4.657997 4.610675 5.950236 3.246915 7.669872 1.077066 4.601511 5.908941 6.476363 3.198684 4.632451 4.605658 6.918822 6.503309 7.074263 8.295534 4.455843 6.713902 4.232091 8.156483 6.882057 8.476536 0.000000 2.868159 6.010901 6.031514 6.022627 4.652506 6.636247 4.560246 8.384118 5.410487 5.655207 5.409372 3.407801 4.751548 3.870127 2.148511 3.393308 7.810539 4.027656 7.130237 5.373478 1.082533 2.149125 8.753709 6.158341 6.505871 6.062782 6.169247 4.341961 5.679754 2.480830 4.284427 8.004979 4.845977 3.175876 3.949636 6.654584 0.000000 11.402910 8.422196 6.751177 6.542015 6.487866 3.253864 5.521099 2.154079 4.607688 5.110844 7.364706 6.882917 8.770748 7.665729 7.720368 9.037481 2.195373 9.265140 3.166784 7.258241 9.076906 9.657758 1.078630 4.796144 5.008149 7.337167 7.269790 8.950731 9.483484 7.421650 9.720573 2.733127 9.322500 8.750131 10.306028 4.184621 9.790121 0.000000 C15H15ClF3N3O 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 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3869769 0.1563378 0.1420593 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= 604 RedAO= T EigKep= 1.38D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.63D-07 NBFU= 602 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= 619 619 619 619 619 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.19085491086 -1580.19085491 1 1.574910536986e+03 -8.134683128449e+03 2.770417192357e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11766 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 114 IRICut= 285 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= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 80.48% of shell-pairs survive, threshold= 0.20 IRatSp=80. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 4.57D-14 1.00D-09 XBig12= 3.07D+02 7.64D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 4.57D-14 1.00D-09 XBig12= 5.94D+01 1.92D+00. 114 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 5.81D-01 6.84D-02. 114 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 2.92D-03 5.77D-03. 114 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 1.07D-05 3.98D-04. 108 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 1.84D-08 9.07D-06. 50 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 2.37D-11 3.33D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 3.10D-14 1.52D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 731 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 309.549 4.804 175.744 6.239 3.610 171.956 415.606 11.208 267.180 6.806 -1.676 283.063 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT91699.400S Fri Dec 10 18:34:07 2021 -3.82414360e-01 1.97145812e+00 3.58190333e-01 3.09549389e+02 4.80449547e+00 1.75744375e+02 6.23878223e+00 3.61010441e+00 1.71955982e+02 -3.2196 -0.9252 -0.0002 0.0010 0.0011 2.7837 23.3439 25.0451 36.3445 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.3220 25.0427 36.3409 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0.000000622 0.000001444 -0.000000579 0.000000650 0.000000334 -0.000001685 -0.000001039 -0.000000205 0.000000145 0.000000603 -0.000001572 0.000000296 0.000000506 0.000000503 0.000000370 0.000001551 -0.000002916 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 10-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] 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 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/gas/CONF18/opt #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 triflumizole_E CONF18 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 35 19 19 19 16 14 14 14 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 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 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 2 2 2 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 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 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 627 A 604 A 604 965 627 89 89 2209.2095677516 38 38 38 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 -0.0450235568 0.000000 5.176485 0.000000 6.135751 2.171431 0.000000 6.054964 2.172589 2.172501 0.000000 5.680422 4.641034 4.508512 3.053146 0.000000 8.153437 5.677398 4.097132 3.882235 3.652357 0.000000 5.948719 4.239083 2.904055 3.025917 2.799912 2.287170 0.000000 10.004749 7.212295 5.271998 5.646508 5.881049 2.229265 4.075537 0.000000 6.810886 4.738687 3.504333 2.994169 2.385652 1.410947 1.264593 3.578571 0.000000 6.857235 4.966097 4.331989 2.991819 1.396659 2.463291 2.509705 4.663604 1.520916 0.000000 5.940439 4.952183 5.338635 3.481971 1.428771 4.824568 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6.141718 4.217375 4.660284 4.865497 1.387086 2.798071 1.302980 2.487415 3.794540 6.108274 4.179602 7.197472 5.036269 5.026903 6.389022 2.222242 7.597991 0.000000 5.220740 1.350208 1.350884 1.367545 3.650196 4.378096 2.903961 5.993218 3.417180 3.819609 4.273788 2.521973 4.602657 1.503437 3.794929 2.502492 5.430714 5.556416 4.871127 0.000000 2.731092 4.959325 4.976310 4.968486 3.910688 5.857777 3.690609 7.656923 4.586049 4.876935 4.730784 2.426924 4.201279 2.787609 1.386699 2.414729 7.065756 3.810815 6.376237 4.290984 0.000000 1.757891 4.091803 4.643638 4.598042 4.213568 6.405551 4.190951 8.248850 5.080524 5.261562 4.762589 2.796288 4.032616 2.405320 2.400615 1.387191 7.608023 4.006472 6.953722 3.778011 1.392123 0.000000 10.350554 7.485537 5.784504 5.640603 5.591029 2.198281 4.448983 1.384585 3.580558 4.242219 6.569228 5.818258 7.918451 6.622954 6.667533 7.993934 1.362157 8.398859 2.144498 6.279461 8.024221 8.601047 0.000000 7.632740 6.065446 5.353172 4.065938 2.065094 2.660119 3.246377 4.684523 2.150123 1.099839 2.838814 3.894407 4.179725 4.700814 4.439139 5.736651 2.717276 4.537105 4.015244 4.912035 5.517017 6.073320 4.048428 0.000000 7.364111 4.722933 4.219399 2.583717 2.073997 2.753581 3.131067 4.784390 2.126189 1.100210 2.544990 3.686286 3.954250 3.989756 4.677830 5.097722 2.940502 4.855565 4.057579 3.715041 5.647111 5.812477 4.231878 1.776672 0.000000 6.820037 6.017968 6.282153 4.408769 2.077291 5.131169 4.828588 7.280320 4.152497 2.701216 1.100876 4.693436 2.172163 4.966840 5.025336 5.459151 5.284221 2.802211 6.483084 5.297119 5.507062 5.693761 6.645442 2.722917 2.880384 0.000000 6.369333 4.488471 5.026517 2.949122 2.070303 4.892182 4.397898 7.019159 3.854412 2.604763 1.098751 4.192262 2.168217 4.016849 4.924427 4.562064 5.203662 3.498699 6.157317 3.959690 5.374925 5.196164 6.516175 3.215190 2.288575 1.782478 0.000000 4.026304 4.118911 5.130267 3.653641 2.613760 6.017222 4.551184 8.201132 4.656076 3.896319 2.133527 3.609158 1.094265 3.180654 3.845818 2.951898 6.769769 2.163826 7.079509 3.838939 3.659066 3.199151 8.036044 4.621596 4.125853 3.060100 2.473501 0.000000 5.422806 5.533970 6.590856 4.778179 3.322167 6.887075 5.854920 9.103596 5.642713 4.487206 2.129097 5.135004 1.095556 4.855607 5.315075 4.705999 7.346546 2.170389 8.113417 5.310364 5.177285 4.856815 8.688628 4.927276 4.576003 2.503092 2.446424 1.760380 0.000000 4.877619 5.752126 4.992192 5.042445 3.484929 4.389878 2.616828 6.025624 3.369741 3.960311 4.726466 2.140967 4.812347 3.388679 1.082757 3.865204 5.557991 4.364913 4.828633 4.659349 2.146734 3.385680 6.400646 4.326488 4.941863 5.260336 5.455070 4.621508 5.902570 0.000000 2.861421 2.336096 3.713093 3.646823 4.626267 6.605480 4.597830 8.380603 5.364503 5.488549 4.903563 3.411698 4.330725 2.150726 3.863304 1.080857 7.734526 4.993582 7.145258 2.700443 3.393673 2.145136 8.699740 6.502773 5.641669 5.986495 4.871895 3.252846 4.902471 4.946026 0.000000 9.446193 6.853454 5.690882 4.736345 4.037072 2.178477 4.104024 3.314158 2.870422 2.669621 4.729153 5.219780 6.186433 5.946384 6.039931 7.208163 1.075010 6.735369 3.253028 5.695458 7.278365 7.780848 2.223579 2.234117 2.552336 4.618432 4.689030 6.505504 6.834504 5.879450 7.888226 0.000000 5.706274 7.029275 7.513124 6.012877 3.351785 6.769216 5.793315 8.939392 5.579547 4.520578 2.823145 5.166446 2.179087 5.514759 4.795624 5.462039 7.222330 1.094915 7.968880 6.415236 4.730914 5.064848 8.535247 4.536969 5.109012 2.631897 3.818775 3.079333 2.525852 4.956884 6.061490 6.736340 0.000000 4.406850 5.959461 6.245614 5.138195 2.620999 5.851278 4.442830 7.988459 4.548397 3.904049 2.804450 3.628508 2.168992 4.095564 3.069606 4.036774 6.604445 1.091140 6.883522 5.238485 2.987130 3.501500 7.839754 4.174245 4.680535 3.147834 3.814559 2.516323 3.076174 3.311847 4.815270 6.372851 1.770689 0.000000 4.161475 6.444125 7.248745 5.985943 3.912204 7.426016 5.951519 9.611159 6.082293 5.283672 3.492961 4.958665 2.174924 5.007019 4.453877 4.523377 8.132202 1.092669 8.495254 6.062655 3.901922 3.927749 9.415162 5.611740 5.842804 3.806130 4.324977 2.500132 2.517375 4.882509 4.993317 7.802548 1.769459 1.767233 0.000000 8.202445 5.845186 3.810759 4.701381 5.096574 2.149996 2.568544 2.133440 2.770007 4.252468 6.413833 3.820150 7.327166 4.657997 4.610675 5.950236 3.246915 7.669872 1.077066 4.601511 5.908941 6.476363 3.198684 4.632451 4.605658 6.918822 6.503309 7.074263 8.295534 4.455843 6.713902 4.232091 8.156483 6.882057 8.476536 0.000000 2.868159 6.010901 6.031514 6.022627 4.652506 6.636247 4.560246 8.384118 5.410487 5.655207 5.409372 3.407801 4.751548 3.870127 2.148511 3.393308 7.810539 4.027656 7.130237 5.373478 1.082533 2.149125 8.753709 6.158341 6.505871 6.062782 6.169247 4.341961 5.679754 2.480830 4.284427 8.004979 4.845977 3.175876 3.949636 6.654584 0.000000 11.402910 8.422196 6.751177 6.542015 6.487866 3.253864 5.521099 2.154079 4.607688 5.110844 7.364706 6.882917 8.770748 7.665729 7.720368 9.037481 2.195373 9.265140 3.166784 7.258241 9.076906 9.657758 1.078630 4.796144 5.008149 7.337167 7.269790 8.950731 9.483484 7.421650 9.720573 2.733127 9.322500 8.750131 10.306028 4.184621 9.790121 0.000000 C15H15ClF3N3O 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 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3869769 0.1563378 0.1420593 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= 604 RedAO= T EigKep= 1.38D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.63D-07 NBFU= 602 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= 619 619 619 619 619 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.19085491077 -1580.19085491101 -0.000000000245 -1580.19085491 2 1.574910537405e+03 -8.134683132306e+03 2.770417195795e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 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. PT1579.100S Fri Dec 10 18:35:18 2021 GINC-DEPAZ09 PAULAPLA 10-Dec-2021 0 Wavefunction triflumizole_E CONF18 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.1908549 RMSD=7.100e-09 Dipole=0.7554927,1.751762,0.7223226 Quadrupole=2.8393488,-5.6718519,2.8325031,8.041092,7.5820555,-3.3802883 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.4070339781 2.177642777 -0.2013309613 0 -1.9110391921 -1.7844396485 2.0050035127 0 -0.7186250698 -2.6849866041 0.4294791808 0 0.1805316765 -1.2410633803 1.7809086668 0 1.1603759829 1.4087271836 0.6232319345 0 2.8907510131 -1.370570165 -0.9957244301 0 0.7068001351 -0.7092235685 -1.1510463792 0 3.9249138699 -3.0464424022 -2.0405130108 0 1.8335917726 -0.5198469621 -0.6091307653 0 2.2114249274 0.505713702 0.4485324839 0 1.1585647001 2.0994334619 1.8739552682 0 -0.4789095971 -0.022537877 -0.884020462 0 -0.1232659493 2.9133699709 1.9582675753 0 -1.3465303779 -0.4093958227 0.1539188442 0 -0.8883245483 1.0004729198 -1.7477413045 0 -2.5513154407 0.2630386258 0.3576865308 0 4.2161804318 -1.3688235535 -0.5543690806 0 -0.2360970225 3.9777449805 0.8640267165 0 2.7906060238 -2.4220395551 -1.8948295089 0 -0.9596812869 -1.5270370378 1.0821145439 0 -2.0832998534 1.6741921251 -1.54508037 0 -2.9044945539 1.3093734042 -0.4818056568 0 4.8219524732 -2.3991191701 -1.2078241379 0 3.1303902397 1.0239836708 0.1378168318 0 2.4344721131 -0.0452026297 1.374385277 0 2.0428078416 2.7519382074 1.939375576 0 1.2088958875 1.3682775184 2.6925706744 0 -0.9711748442 2.2243580112 1.8971947419 0 -0.159961107 3.3796143144 2.9489807 0 -0.2370184241 1.279024953 -2.5666260208 0 -3.203442629 -0.0269348546 1.1694112132 0 4.5944185977 -0.6633975185 0.163235228 0 0.5869524411 4.6970507548 0.927493918 0 -0.208770759 3.5151431504 -0.1238190136 0 -1.1744589767 4.5304380115 0.9530911227 0 1.8562197244 -2.6500853021 -2.3795851602 0 -2.3757729496 2.4824199897 -2.2031869306 0 5.8496527815 -2.7175056873 -1.1309875038 Gaussian 16 10-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] 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 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/gas/CONF18/opt #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 triflumizole_E CONF18 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 35 19 19 19 16 14 14 14 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 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 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 2 2 2 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 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 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 627 A 604 A 604 965 627 89 89 2209.2095677516 38 38 38 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 -0.0450235568 0.000000 5.176485 0.000000 6.135751 2.171431 0.000000 6.054964 2.172589 2.172501 0.000000 5.680422 4.641034 4.508512 3.053146 0.000000 8.153437 5.677398 4.097132 3.882235 3.652357 0.000000 5.948719 4.239083 2.904055 3.025917 2.799912 2.287170 0.000000 10.004749 7.212295 5.271998 5.646508 5.881049 2.229265 4.075537 0.000000 6.810886 4.738687 3.504333 2.994169 2.385652 1.410947 1.264593 3.578571 0.000000 6.857235 4.966097 4.331989 2.991819 1.396659 2.463291 2.509705 4.663604 1.520916 0.000000 5.940439 4.952183 5.338635 3.481971 1.428771 4.824568 4.152503 7.032481 3.671785 2.383335 0.000000 4.553792 3.674473 2.978486 3.003584 2.647185 3.631017 1.395976 5.465815 2.381290 3.048384 3.845844 0.000000 4.853435 5.026702 5.833802 4.169300 2.386212 6.013527 4.845619 8.239986 4.712516 3.677892 1.520753 4.101785 0.000000 4.023140 2.374011 2.376660 2.381320 3.132157 4.494451 2.451326 6.289489 3.272250 3.685549 3.940590 1.407033 3.974018 0.000000 4.019755 4.783804 4.283888 4.314894 3.159962 4.524244 2.413199 6.295276 3.319132 3.831038 4.302808 1.400066 4.240164 2.411222 0.000000 2.724317 2.704769 3.471997 3.427955 3.893555 5.840932 3.719796 7.658040 4.557966 4.769784 4.408472 2.432747 3.934659 1.394703 2.782476 0.000000 9.330696 6.653266 5.201206 4.664366 4.294121 1.396983 3.620338 2.260059 2.529919 2.922113 5.222507 4.895409 6.594037 5.689106 5.752710 7.020956 0.000000 4.666055 6.108194 6.694300 5.315093 2.933934 6.468410 5.188184 8.665424 5.165476 4.268255 2.548154 4.372287 1.530682 4.580865 4.013836 4.406320 7.100734 0.000000 8.708102 6.141718 4.217375 4.660284 4.865497 1.387086 2.798071 1.302980 2.487415 3.794540 6.108274 4.179602 7.197472 5.036269 5.026903 6.389022 2.222242 7.597991 0.000000 5.220740 1.350208 1.350884 1.367545 3.650196 4.378096 2.903961 5.993218 3.417180 3.819609 4.273788 2.521973 4.602657 1.503437 3.794929 2.502492 5.430714 5.556416 4.871127 0.000000 2.731092 4.959325 4.976310 4.968486 3.910688 5.857777 3.690609 7.656923 4.586049 4.876935 4.730784 2.426924 4.201279 2.787609 1.386699 2.414729 7.065756 3.810815 6.376237 4.290984 0.000000 1.757891 4.091803 4.643638 4.598042 4.213568 6.405551 4.190951 8.248850 5.080524 5.261562 4.762589 2.796288 4.032616 2.405320 2.400615 1.387191 7.608023 4.006472 6.953722 3.778011 1.392123 0.000000 10.350554 7.485537 5.784504 5.640603 5.591029 2.198281 4.448983 1.384585 3.580558 4.242219 6.569228 5.818258 7.918451 6.622954 6.667533 7.993934 1.362157 8.398859 2.144498 6.279461 8.024221 8.601047 0.000000 7.632740 6.065446 5.353172 4.065938 2.065094 2.660119 3.246377 4.684523 2.150123 1.099839 2.838814 3.894407 4.179725 4.700814 4.439139 5.736651 2.717276 4.537105 4.015244 4.912035 5.517017 6.073320 4.048428 0.000000 7.364111 4.722933 4.219399 2.583717 2.073997 2.753581 3.131067 4.784390 2.126189 1.100210 2.544990 3.686286 3.954250 3.989756 4.677830 5.097722 2.940502 4.855565 4.057579 3.715041 5.647111 5.812477 4.231878 1.776672 0.000000 6.820037 6.017968 6.282153 4.408769 2.077291 5.131169 4.828588 7.280320 4.152497 2.701216 1.100876 4.693436 2.172163 4.966840 5.025336 5.459151 5.284221 2.802211 6.483084 5.297119 5.507062 5.693761 6.645442 2.722917 2.880384 0.000000 6.369333 4.488471 5.026517 2.949122 2.070303 4.892182 4.397898 7.019159 3.854412 2.604763 1.098751 4.192262 2.168217 4.016849 4.924427 4.562064 5.203662 3.498699 6.157317 3.959690 5.374925 5.196164 6.516175 3.215190 2.288575 1.782478 0.000000 4.026304 4.118911 5.130267 3.653641 2.613760 6.017222 4.551184 8.201132 4.656076 3.896319 2.133527 3.609158 1.094265 3.180654 3.845818 2.951898 6.769769 2.163826 7.079509 3.838939 3.659066 3.199151 8.036044 4.621596 4.125853 3.060100 2.473501 0.000000 5.422806 5.533970 6.590856 4.778179 3.322167 6.887075 5.854920 9.103596 5.642713 4.487206 2.129097 5.135004 1.095556 4.855607 5.315075 4.705999 7.346546 2.170389 8.113417 5.310364 5.177285 4.856815 8.688628 4.927276 4.576003 2.503092 2.446424 1.760380 0.000000 4.877619 5.752126 4.992192 5.042445 3.484929 4.389878 2.616828 6.025624 3.369741 3.960311 4.726466 2.140967 4.812347 3.388679 1.082757 3.865204 5.557991 4.364913 4.828633 4.659349 2.146734 3.385680 6.400646 4.326488 4.941863 5.260336 5.455070 4.621508 5.902570 0.000000 2.861421 2.336096 3.713093 3.646823 4.626267 6.605480 4.597830 8.380603 5.364503 5.488549 4.903563 3.411698 4.330725 2.150726 3.863304 1.080857 7.734526 4.993582 7.145258 2.700443 3.393673 2.145136 8.699740 6.502773 5.641669 5.986495 4.871895 3.252846 4.902471 4.946026 0.000000 9.446193 6.853454 5.690882 4.736345 4.037072 2.178477 4.104024 3.314158 2.870422 2.669621 4.729153 5.219780 6.186433 5.946384 6.039931 7.208163 1.075010 6.735369 3.253028 5.695458 7.278365 7.780848 2.223579 2.234117 2.552336 4.618432 4.689030 6.505504 6.834504 5.879450 7.888226 0.000000 5.706274 7.029275 7.513124 6.012877 3.351785 6.769216 5.793315 8.939392 5.579547 4.520578 2.823145 5.166446 2.179087 5.514759 4.795624 5.462039 7.222330 1.094915 7.968880 6.415236 4.730914 5.064848 8.535247 4.536969 5.109012 2.631897 3.818775 3.079333 2.525852 4.956884 6.061490 6.736340 0.000000 4.406850 5.959461 6.245614 5.138195 2.620999 5.851278 4.442830 7.988459 4.548397 3.904049 2.804450 3.628508 2.168992 4.095564 3.069606 4.036774 6.604445 1.091140 6.883522 5.238485 2.987130 3.501500 7.839754 4.174245 4.680535 3.147834 3.814559 2.516323 3.076174 3.311847 4.815270 6.372851 1.770689 0.000000 4.161475 6.444125 7.248745 5.985943 3.912204 7.426016 5.951519 9.611159 6.082293 5.283672 3.492961 4.958665 2.174924 5.007019 4.453877 4.523377 8.132202 1.092669 8.495254 6.062655 3.901922 3.927749 9.415162 5.611740 5.842804 3.806130 4.324977 2.500132 2.517375 4.882509 4.993317 7.802548 1.769459 1.767233 0.000000 8.202445 5.845186 3.810759 4.701381 5.096574 2.149996 2.568544 2.133440 2.770007 4.252468 6.413833 3.820150 7.327166 4.657997 4.610675 5.950236 3.246915 7.669872 1.077066 4.601511 5.908941 6.476363 3.198684 4.632451 4.605658 6.918822 6.503309 7.074263 8.295534 4.455843 6.713902 4.232091 8.156483 6.882057 8.476536 0.000000 2.868159 6.010901 6.031514 6.022627 4.652506 6.636247 4.560246 8.384118 5.410487 5.655207 5.409372 3.407801 4.751548 3.870127 2.148511 3.393308 7.810539 4.027656 7.130237 5.373478 1.082533 2.149125 8.753709 6.158341 6.505871 6.062782 6.169247 4.341961 5.679754 2.480830 4.284427 8.004979 4.845977 3.175876 3.949636 6.654584 0.000000 11.402910 8.422196 6.751177 6.542015 6.487866 3.253864 5.521099 2.154079 4.607688 5.110844 7.364706 6.882917 8.770748 7.665729 7.720368 9.037481 2.195373 9.265140 3.166784 7.258241 9.076906 9.657758 1.078630 4.796144 5.008149 7.337167 7.269790 8.950731 9.483484 7.421650 9.720573 2.733127 9.322500 8.750131 10.306028 4.184621 9.790121 0.000000 C15H15ClF3N3O 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 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3869769 0.1563378 0.1420593 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= 604 RedAO= T EigKep= 1.38D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.63D-07 NBFU= 602 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= 619 619 619 619 619 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.19085491077 -1580.19085491083 -0.000000000066 -1580.19085491 2 1.574910537405e+03 -8.134683132306e+03 2.770417195795e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.8790 319.63 0.0087 0.000 89 90 0.69419 -1580.04830586 2 Singlet-A 4.4802 276.74 0.0768 0.000 87 92 -0.15522 88 90 0.21683 89 91 0.63665 3 Singlet-A 4.5341 273.45 0.0432 0.000 88 90 0.66436 89 91 -0.19719 4 Singlet-A 5.0136 247.29 0.0009 0.000 88 91 0.70186 5 Singlet-A 5.0881 243.67 0.0062 0.000 86 90 0.68433 6 Singlet-A 5.1388 241.27 0.3470 0.000 85 90 -0.14915 87 91 0.16702 89 92 0.64802 7 Singlet-A 5.3302 232.61 0.0343 0.000 84 90 -0.21146 85 90 0.17338 87 90 0.63715 8 Singlet-A 5.4545 227.30 0.0026 0.000 88 92 0.69672 9 Singlet-A 5.5217 224.54 0.0057 0.000 84 90 0.44486 85 90 -0.42973 87 90 0.25304 89 93 0.16374 10 Singlet-A 5.5326 224.10 0.0047 0.000 84 90 -0.15860 89 93 0.54721 89 94 -0.36696 89 96 -0.11003 PT35811.300S Fri Dec 10 19:02:01 2021 GINC-DEPAZ09 PAULAPLA 10-Dec-2021 0 Electronic spectrum triflumizole_E CONF18 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.1908549 RMSD=7.023e-09 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.4070339781 2.177642777 -0.2013309613 0 -1.9110391921 -1.7844396485 2.0050035127 0 -0.7186250698 -2.6849866041 0.4294791808 0 0.1805316765 -1.2410633803 1.7809086668 0 1.1603759829 1.4087271836 0.6232319345 0 2.8907510131 -1.370570165 -0.9957244301 0 0.7068001351 -0.7092235685 -1.1510463792 0 3.9249138699 -3.0464424022 -2.0405130108 0 1.8335917726 -0.5198469621 -0.6091307653 0 2.2114249274 0.505713702 0.4485324839 0 1.1585647001 2.0994334619 1.8739552682 0 -0.4789095971 -0.022537877 -0.884020462 0 -0.1232659493 2.9133699709 1.9582675753 0 -1.3465303779 -0.4093958227 0.1539188442 0 -0.8883245483 1.0004729198 -1.7477413045 0 -2.5513154407 0.2630386258 0.3576865308 0 4.2161804318 -1.3688235535 -0.5543690806 0 -0.2360970225 3.9777449805 0.8640267165 0 2.7906060238 -2.4220395551 -1.8948295089 0 -0.9596812869 -1.5270370378 1.0821145439 0 -2.0832998534 1.6741921251 -1.54508037 0 -2.9044945539 1.3093734042 -0.4818056568 0 4.8219524732 -2.3991191701 -1.2078241379 0 3.1303902397 1.0239836708 0.1378168318 0 2.4344721131 -0.0452026297 1.374385277 0 2.0428078416 2.7519382074 1.939375576 0 1.2088958875 1.3682775184 2.6925706744 0 -0.9711748442 2.2243580112 1.8971947419 0 -0.159961107 3.3796143144 2.9489807 0 -0.2370184241 1.279024953 -2.5666260208 0 -3.203442629 -0.0269348546 1.1694112132 0 4.5944185977 -0.6633975185 0.163235228 0 0.5869524411 4.6970507548 0.927493918 0 -0.208770759 3.5151431504 -0.1238190136 0 -1.1744589767 4.5304380115 0.9530911227 0 1.8562197244 -2.6500853021 -2.3795851602 0 -2.3757729496 2.4824199897 -2.2031869306 0 5.8496527815 -2.7175056873 -1.1309875038 Gaussian 16 10-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] 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 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/gas/CONF18/opt #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 triflumizole_E CONF18 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 35 19 19 19 16 14 14 14 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 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 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 2 2 2 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 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 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 1178 A 1040 A 1040 1516 1178 89 89 2209.2095677516 38 38 38 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 -0.0450235568 0.000000 5.176485 0.000000 6.135751 2.171431 0.000000 6.054964 2.172589 2.172501 0.000000 5.680422 4.641034 4.508512 3.053146 0.000000 8.153437 5.677398 4.097132 3.882235 3.652357 0.000000 5.948719 4.239083 2.904055 3.025917 2.799912 2.287170 0.000000 10.004749 7.212295 5.271998 5.646508 5.881049 2.229265 4.075537 0.000000 6.810886 4.738687 3.504333 2.994169 2.385652 1.410947 1.264593 3.578571 0.000000 6.857235 4.966097 4.331989 2.991819 1.396659 2.463291 2.509705 4.663604 1.520916 0.000000 5.940439 4.952183 5.338635 3.481971 1.428771 4.824568 4.152503 7.032481 3.671785 2.383335 0.000000 4.553792 3.674473 2.978486 3.003584 2.647185 3.631017 1.395976 5.465815 2.381290 3.048384 3.845844 0.000000 4.853435 5.026702 5.833802 4.169300 2.386212 6.013527 4.845619 8.239986 4.712516 3.677892 1.520753 4.101785 0.000000 4.023140 2.374011 2.376660 2.381320 3.132157 4.494451 2.451326 6.289489 3.272250 3.685549 3.940590 1.407033 3.974018 0.000000 4.019755 4.783804 4.283888 4.314894 3.159962 4.524244 2.413199 6.295276 3.319132 3.831038 4.302808 1.400066 4.240164 2.411222 0.000000 2.724317 2.704769 3.471997 3.427955 3.893555 5.840932 3.719796 7.658040 4.557966 4.769784 4.408472 2.432747 3.934659 1.394703 2.782476 0.000000 9.330696 6.653266 5.201206 4.664366 4.294121 1.396983 3.620338 2.260059 2.529919 2.922113 5.222507 4.895409 6.594037 5.689106 5.752710 7.020956 0.000000 4.666055 6.108194 6.694300 5.315093 2.933934 6.468410 5.188184 8.665424 5.165476 4.268255 2.548154 4.372287 1.530682 4.580865 4.013836 4.406320 7.100734 0.000000 8.708102 6.141718 4.217375 4.660284 4.865497 1.387086 2.798071 1.302980 2.487415 3.794540 6.108274 4.179602 7.197472 5.036269 5.026903 6.389022 2.222242 7.597991 0.000000 5.220740 1.350208 1.350884 1.367545 3.650196 4.378096 2.903961 5.993218 3.417180 3.819609 4.273788 2.521973 4.602657 1.503437 3.794929 2.502492 5.430714 5.556416 4.871127 0.000000 2.731092 4.959325 4.976310 4.968486 3.910688 5.857777 3.690609 7.656923 4.586049 4.876935 4.730784 2.426924 4.201279 2.787609 1.386699 2.414729 7.065756 3.810815 6.376237 4.290984 0.000000 1.757891 4.091803 4.643638 4.598042 4.213568 6.405551 4.190951 8.248850 5.080524 5.261562 4.762589 2.796288 4.032616 2.405320 2.400615 1.387191 7.608023 4.006472 6.953722 3.778011 1.392123 0.000000 10.350554 7.485537 5.784504 5.640603 5.591029 2.198281 4.448983 1.384585 3.580558 4.242219 6.569228 5.818258 7.918451 6.622954 6.667533 7.993934 1.362157 8.398859 2.144498 6.279461 8.024221 8.601047 0.000000 7.632740 6.065446 5.353172 4.065938 2.065094 2.660119 3.246377 4.684523 2.150123 1.099839 2.838814 3.894407 4.179725 4.700814 4.439139 5.736651 2.717276 4.537105 4.015244 4.912035 5.517017 6.073320 4.048428 0.000000 7.364111 4.722933 4.219399 2.583717 2.073997 2.753581 3.131067 4.784390 2.126189 1.100210 2.544990 3.686286 3.954250 3.989756 4.677830 5.097722 2.940502 4.855565 4.057579 3.715041 5.647111 5.812477 4.231878 1.776672 0.000000 6.820037 6.017968 6.282153 4.408769 2.077291 5.131169 4.828588 7.280320 4.152497 2.701216 1.100876 4.693436 2.172163 4.966840 5.025336 5.459151 5.284221 2.802211 6.483084 5.297119 5.507062 5.693761 6.645442 2.722917 2.880384 0.000000 6.369333 4.488471 5.026517 2.949122 2.070303 4.892182 4.397898 7.019159 3.854412 2.604763 1.098751 4.192262 2.168217 4.016849 4.924427 4.562064 5.203662 3.498699 6.157317 3.959690 5.374925 5.196164 6.516175 3.215190 2.288575 1.782478 0.000000 4.026304 4.118911 5.130267 3.653641 2.613760 6.017222 4.551184 8.201132 4.656076 3.896319 2.133527 3.609158 1.094265 3.180654 3.845818 2.951898 6.769769 2.163826 7.079509 3.838939 3.659066 3.199151 8.036044 4.621596 4.125853 3.060100 2.473501 0.000000 5.422806 5.533970 6.590856 4.778179 3.322167 6.887075 5.854920 9.103596 5.642713 4.487206 2.129097 5.135004 1.095556 4.855607 5.315075 4.705999 7.346546 2.170389 8.113417 5.310364 5.177285 4.856815 8.688628 4.927276 4.576003 2.503092 2.446424 1.760380 0.000000 4.877619 5.752126 4.992192 5.042445 3.484929 4.389878 2.616828 6.025624 3.369741 3.960311 4.726466 2.140967 4.812347 3.388679 1.082757 3.865204 5.557991 4.364913 4.828633 4.659349 2.146734 3.385680 6.400646 4.326488 4.941863 5.260336 5.455070 4.621508 5.902570 0.000000 2.861421 2.336096 3.713093 3.646823 4.626267 6.605480 4.597830 8.380603 5.364503 5.488549 4.903563 3.411698 4.330725 2.150726 3.863304 1.080857 7.734526 4.993582 7.145258 2.700443 3.393673 2.145136 8.699740 6.502773 5.641669 5.986495 4.871895 3.252846 4.902471 4.946026 0.000000 9.446193 6.853454 5.690882 4.736345 4.037072 2.178477 4.104024 3.314158 2.870422 2.669621 4.729153 5.219780 6.186433 5.946384 6.039931 7.208163 1.075010 6.735369 3.253028 5.695458 7.278365 7.780848 2.223579 2.234117 2.552336 4.618432 4.689030 6.505504 6.834504 5.879450 7.888226 0.000000 5.706274 7.029275 7.513124 6.012877 3.351785 6.769216 5.793315 8.939392 5.579547 4.520578 2.823145 5.166446 2.179087 5.514759 4.795624 5.462039 7.222330 1.094915 7.968880 6.415236 4.730914 5.064848 8.535247 4.536969 5.109012 2.631897 3.818775 3.079333 2.525852 4.956884 6.061490 6.736340 0.000000 4.406850 5.959461 6.245614 5.138195 2.620999 5.851278 4.442830 7.988459 4.548397 3.904049 2.804450 3.628508 2.168992 4.095564 3.069606 4.036774 6.604445 1.091140 6.883522 5.238485 2.987130 3.501500 7.839754 4.174245 4.680535 3.147834 3.814559 2.516323 3.076174 3.311847 4.815270 6.372851 1.770689 0.000000 4.161475 6.444125 7.248745 5.985943 3.912204 7.426016 5.951519 9.611159 6.082293 5.283672 3.492961 4.958665 2.174924 5.007019 4.453877 4.523377 8.132202 1.092669 8.495254 6.062655 3.901922 3.927749 9.415162 5.611740 5.842804 3.806130 4.324977 2.500132 2.517375 4.882509 4.993317 7.802548 1.769459 1.767233 0.000000 8.202445 5.845186 3.810759 4.701381 5.096574 2.149996 2.568544 2.133440 2.770007 4.252468 6.413833 3.820150 7.327166 4.657997 4.610675 5.950236 3.246915 7.669872 1.077066 4.601511 5.908941 6.476363 3.198684 4.632451 4.605658 6.918822 6.503309 7.074263 8.295534 4.455843 6.713902 4.232091 8.156483 6.882057 8.476536 0.000000 2.868159 6.010901 6.031514 6.022627 4.652506 6.636247 4.560246 8.384118 5.410487 5.655207 5.409372 3.407801 4.751548 3.870127 2.148511 3.393308 7.810539 4.027656 7.130237 5.373478 1.082533 2.149125 8.753709 6.158341 6.505871 6.062782 6.169247 4.341961 5.679754 2.480830 4.284427 8.004979 4.845977 3.175876 3.949636 6.654584 0.000000 11.402910 8.422196 6.751177 6.542015 6.487866 3.253864 5.521099 2.154079 4.607688 5.110844 7.364706 6.882917 8.770748 7.665729 7.720368 9.037481 2.195373 9.265140 3.166784 7.258241 9.076906 9.657758 1.078630 4.796144 5.008149 7.337167 7.269790 8.950731 9.483484 7.421650 9.720573 2.733127 9.322500 8.750131 10.306028 4.184621 9.790121 0.000000 C15H15ClF3N3O 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 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3869769 0.1563378 0.1420593 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= 1040 RedAO= T EigKep= 1.37D-06 NBF= 1040 NBsUse= 1036 1.00D-06 EigRej= 9.25D-07 NBFU= 1036 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= 1154 1151 1151 1154 1154 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.19494901902 -1580.23369813937 -0.038749120346 -1580.27244308604 -0.038744946668 -1580.27314630855 -0.000703222513 -1580.27321634849 -0.000070039937 -1580.27322559124 -0.000009242749 -1580.27322747791 -0.000001886671 -1580.27322756236 -0.000000084457 -1580.27322758920 -0.000000026834 -1580.27322759000 -0.000000000807 -1580.27322759007 -0.000000000064 -1580.27322759016 -0.000000000097 -1580.27322759 12 1.574533378628e+03 -8.134864532314e+03 2.770893381900e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243918545 LenY= 4242529683 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. PT40573.700S Fri Dec 10 19:32:22 2021 GINC-DEPAZ09 PAULAPLA 10-Dec-2021 0 Single Point triflumizole_E CONF18 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2732276 RMSD=4.480e-09 Dipole=0.7394918,1.6834945,0.7017172 Quadrupole=2.4869564,-5.351302,2.8643456,8.0222552,7.3365265,-3.2494531 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.4070339781 2.177642777 -0.2013309613 0 -1.9110391921 -1.7844396485 2.0050035127 0 -0.7186250698 -2.6849866041 0.4294791808 0 0.1805316765 -1.2410633803 1.7809086668 0 1.1603759829 1.4087271836 0.6232319345 0 2.8907510131 -1.370570165 -0.9957244301 0 0.7068001351 -0.7092235685 -1.1510463792 0 3.9249138699 -3.0464424022 -2.0405130108 0 1.8335917726 -0.5198469621 -0.6091307653 0 2.2114249274 0.505713702 0.4485324839 0 1.1585647001 2.0994334619 1.8739552682 0 -0.4789095971 -0.022537877 -0.884020462 0 -0.1232659493 2.9133699709 1.9582675753 0 -1.3465303779 -0.4093958227 0.1539188442 0 -0.8883245483 1.0004729198 -1.7477413045 0 -2.5513154407 0.2630386258 0.3576865308 0 4.2161804318 -1.3688235535 -0.5543690806 0 -0.2360970225 3.9777449805 0.8640267165 0 2.7906060238 -2.4220395551 -1.8948295089 0 -0.9596812869 -1.5270370378 1.0821145439 0 -2.0832998534 1.6741921251 -1.54508037 0 -2.9044945539 1.3093734042 -0.4818056568 0 4.8219524732 -2.3991191701 -1.2078241379 0 3.1303902397 1.0239836708 0.1378168318 0 2.4344721131 -0.0452026297 1.374385277 0 2.0428078416 2.7519382074 1.939375576 0 1.2088958875 1.3682775184 2.6925706744 0 -0.9711748442 2.2243580112 1.8971947419 0 -0.159961107 3.3796143144 2.9489807 0 -0.2370184241 1.279024953 -2.5666260208 0 -3.203442629 -0.0269348546 1.1694112132 0 4.5944185977 -0.6633975185 0.163235228 0 0.5869524411 4.6970507548 0.927493918 0 -0.208770759 3.5151431504 -0.1238190136 0 -1.1744589767 4.5304380115 0.9530911227 0 1.8562197244 -2.6500853021 -2.3795851602 0 -2.3757729496 2.4824199897 -2.2031869306 0 5.8496527815 -2.7175056873 -1.1309875038