Gaussian 16 GINC-DEPAZ15 PAULAPLA Optimization triflumizole_E CONF302 water EM64L-G16RevC.01 13-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 scrf=(smd,Solvent=Water) 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-2950884/Gau-30928.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2950884/" chk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/water/CONF302/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization triflumizole_E CONF302 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 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 1.7303 1.3352 1.3415 1.3379 1.3969 1.4138 1.3944 1.3811 1.3687 1.264 1.3901 1.2962 1.3769 1.5045 1.1003 1.0955 1.5126 1.098 1.0988 1.4001 1.3925 1.5216 1.0924 1.0933 1.3884 1.498 1.3827 1.0816 1.383 1.0807 1.3532 1.0753 1.0904 1.0897 1.0916 1.0767 1.3849 1.0813 1.0779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 112.8415 125.9381 127.4811 106.5604 122.7013 105.6009 117.1407 115.9853 126.8738 108.1258 112.195 112.0654 108.7495 109.3522 106.286 109.1869 110.1456 110.1906 110.1668 110.1366 106.996 121.3162 119.7513 118.7508 113.7811 107.0366 109.4501 109.7899 110.2628 106.1992 120.3944 119.6121 119.992 121.0226 119.3125 119.6627 119.6004 120.828 119.5715 105.3649 122.4002 132.2255 110.7669 111.9997 111.2662 107.4786 107.4705 107.6514 111.7593 123.3083 124.9179 106.7167 106.8248 112.264 106.7413 111.7276 112.1929 119.3847 119.8632 120.7519 119.3925 119.7607 120.8465 110.7119 121.6501 127.6377 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -177.9808 -58.0579 61.4269 -179.6384 59.2654 -58.5513 12.9725 -167.2034 -165.1583 14.6659 -178.6844 2.3062 -0.2319 -179.2413 178.3263 -0.3459 -0.0949 -178.767 -178.3741 1.8235 94.1379 -90.8216 0.3741 179.0207 -0.5295 179.2874 53.0292 -69.0355 175.3 -127.1664 110.7689 -4.8956 61.0663 -177.4674 -62.7809 -177.8505 -56.3841 58.3024 -60.0537 61.4126 176.0991 175.2614 -5.1946 0.1725 179.7166 -175.3397 4.1075 -0.1722 179.275 177.7217 -62.3013 58.2414 57.7997 177.7766 -61.6806 -58.8725 61.1045 -178.3528 -0.1987 179.7093 -179.741 0.1669 178.7406 -61.4096 58.4225 -1.7135 118.1364 -122.0316 0.1965 -179.9424 -179.2488 0.6123 -179.5856 0.2234 0.5053 -179.6857 0.4696 -179.3336 179.3402 -0.4631 179.5868 -0.2215 -0.273 179.9187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2162.4803265483 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= 1.48D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 9.07D-07 NBFU= 602 Berny optimization. local minimum Step number 15 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00186 0.00388 0.00490 0.00576 0.00785 0.01237 0.01505 0.01652 0.01863 0.01964 0.02120 0.02128 0.02249 0.02262 0.02274 0.02280 0.02298 0.02302 0.02310 0.02464 0.02518 0.02700 0.02973 0.03662 0.04222 0.04348 0.04875 0.05423 0.05568 0.05626 0.05628 0.07229 0.07451 0.08541 0.10571 0.11081 0.11236 0.11410 0.12321 0.13724 0.13994 0.15605 0.15976 0.15997 0.16000 0.16002 0.16006 0.16014 0.16018 0.16123 0.20781 0.21851 0.22192 0.22389 0.22558 0.23361 0.23473 0.24075 0.24436 0.24858 0.24986 0.25001 0.25003 0.25073 0.25275 0.25467 0.27504 0.30148 0.30497 0.31464 0.31540 0.32348 0.33566 0.33847 0.33891 0.33949 0.34160 0.34448 0.34582 0.34674 0.34789 0.34902 0.35342 0.35809 0.35856 0.35972 0.36280 0.36597 0.36963 0.39070 0.43278 0.44385 0.44650 0.45333 0.46620 0.46973 0.47916 0.48189 0.48277 0.48682 0.50317 0.51257 0.53220 0.54681 0.57399 0.57716 0.65999 0.88710 -2.56683508e-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 3.33247 2.55470 2.57044 2.56807 2.68149 2.71759 2.66171 2.63433 2.60918 2.40498 2.65394 2.47276 2.63125 2.85622 2.07690 2.06568 2.86859 2.07437 2.07591 2.65879 2.64401 2.89221 2.06952 2.07015 2.63553 2.84046 2.62530 2.04650 2.62162 2.04264 2.56811 2.03180 2.06635 2.06561 2.06920 2.03418 2.62806 2.04569 2.03771 1.96164 2.20646 2.21835 1.85816 2.12485 1.84177 2.05142 2.02118 2.21055 1.88876 1.94063 1.93619 1.90561 1.90827 1.88412 1.89594 1.90152 1.90498 1.94085 1.93113 1.88898 2.11457 2.09559 2.07010 1.97704 1.87374 1.89929 1.92005 1.92610 1.86348 2.10607 2.09421 2.08277 2.11269 2.07559 2.09490 2.08060 2.09993 2.10265 1.84309 2.12713 2.31292 1.93671 1.94358 1.93371 1.88233 1.88351 1.88163 1.94987 2.13974 2.19357 1.85600 1.85502 1.96667 1.85161 1.96159 1.96419 2.08041 2.09739 2.10538 2.08008 2.08669 2.11641 1.93186 2.12152 2.22980 -3.06888 -0.97608 1.12091 -3.04113 1.12526 -0.93408 0.15075 -2.98189 -2.96580 0.18474 -3.12208 0.02759 -0.00131 -3.13483 3.11866 -0.02012 -0.00192 -3.14070 -3.13968 -0.00813 1.76661 -1.45828 0.00423 -3.14028 -0.00511 3.13355 1.01882 -1.09581 3.12963 -2.11288 2.05568 -0.00207 1.12105 -3.03893 -1.02818 -3.06967 -0.94646 1.06429 -0.96977 1.15343 -3.11900 3.07481 -0.08433 0.01533 3.13937 -3.07353 0.07308 -0.01313 3.13348 3.11250 -1.07363 1.02052 1.01546 3.11251 -1.07652 -1.03631 1.06075 -3.12829 -0.00939 3.12901 -3.13354 0.00486 -3.11905 -1.02238 1.06684 0.00522 2.10190 -2.09207 0.00498 -3.13317 3.14150 0.00335 -3.14084 0.00095 0.00395 -3.13744 0.00394 -3.13449 3.13623 -0.00220 -3.14013 0.00127 -0.00199 3.13940 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 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0.00002 0.00002 -0.00000 -0.00000 -0.00002 -0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00030 0.00029 0.00028 0.00001 0.00000 0.00001 0.00014 0.00008 0.00006 -0.00000 0.00001 -0.00003 0.00008 0.00004 -0.00001 0.00005 -0.00009 -0.00002 -0.00002 0.00005 -0.00005 -0.00005 0.00005 -0.00002 0.00001 -0.00001 -0.00005 -0.00005 -0.00003 -0.00012 -0.00011 -0.00009 0.00003 0.00005 0.00003 0.00002 0.00004 0.00002 0.00004 0.00006 0.00005 0.00002 0.00000 0.00002 -0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00010 0.00010 0.00010 0.00009 0.00009 0.00009 0.00010 0.00010 0.00009 -0.00001 -0.00000 0.00001 0.00001 -0.00004 -0.00003 -0.00006 -0.00006 -0.00005 -0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00006 -0.00004 -0.00001 0.00002 -0.00000 0.00001 -0.00000 0.00001 3.33247 2.55468 2.57043 2.56807 2.68149 2.71760 2.66171 2.63433 2.60919 2.40498 2.65395 2.47276 2.63126 2.85623 2.07691 2.06568 2.86858 2.07437 2.07592 2.65879 2.64401 2.89221 2.06952 2.07016 2.63552 2.84049 2.62530 2.04650 2.62163 2.04264 2.56812 2.03181 2.06635 2.06561 2.06920 2.03418 2.62807 2.04569 2.03771 1.96164 2.20646 2.21835 1.85817 2.12484 1.84177 2.05142 2.02118 2.21055 1.88877 1.94062 1.93621 1.90560 1.90827 1.88411 1.89592 1.90152 1.90497 1.94086 1.93115 1.88899 2.11456 2.09560 2.07010 1.97705 1.87374 1.89929 1.92006 1.92610 1.86347 2.10607 2.09422 2.08277 2.11268 2.07559 2.09490 2.08061 2.09993 2.10264 1.84309 2.12714 2.31292 1.93671 1.94358 1.93371 1.88233 1.88351 1.88163 1.94987 2.13974 2.19357 1.85601 1.85504 1.96667 1.85161 1.96157 1.96417 2.08041 2.09739 2.10538 2.08009 2.08670 2.11640 1.93187 2.12152 2.22980 -3.06858 -0.97579 1.12120 -3.04113 1.12527 -0.93408 0.15089 -2.98181 -2.96574 0.18474 -3.12207 0.02756 -0.00123 -3.13479 3.11865 -0.02007 -0.00201 -3.14072 -3.13970 -0.00808 1.76656 -1.45833 0.00428 -3.14030 -0.00511 3.13353 1.01876 -1.09586 3.12961 -2.11300 2.05556 -0.00216 1.12108 -3.03888 -1.02814 -3.06965 -0.94642 1.06432 -0.96973 1.15349 -3.11895 3.07483 -0.08433 0.01535 3.13937 -3.07354 0.07307 -0.01314 3.13348 3.11260 -1.07353 1.02062 1.01555 3.11260 -1.07643 -1.03621 1.06084 -3.12820 -0.00940 3.12901 -3.13353 0.00487 -3.11910 -1.02241 1.06678 0.00516 2.10185 -2.09214 0.00499 -3.13317 3.14150 0.00334 -3.14083 0.00095 0.00395 -3.13745 0.00389 -3.13452 3.13622 -0.00219 -3.14013 0.00127 -0.00199 3.13941 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000997 0.000205 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.870805e-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 1.7635 1.3519 1.3602 1.359 1.419 1.4381 1.4085 1.394 1.3807 1.2727 1.4044 1.3085 1.3924 1.5114 1.099 1.0931 1.518 1.0977 1.0985 1.407 1.3991 1.5305 1.0951 1.0955 1.3947 1.5031 1.3892 1.083 1.3873 1.0809 1.359 1.0752 1.0935 1.0931 1.095 1.0764 1.3907 1.0825 1.0783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 112.3935 126.421 127.102 106.4649 121.7452 105.5258 117.5377 115.805 126.655 108.2182 111.1898 110.9356 109.1835 109.3358 107.9519 108.6291 108.9489 109.1473 111.2024 110.6458 108.2309 121.1557 120.0685 118.6081 113.2762 107.3572 108.8216 110.0105 110.3571 106.7695 120.6689 119.9896 119.3339 121.048 118.9225 120.0289 119.2098 120.3172 120.4728 105.6015 121.8757 132.5208 110.9651 111.3587 110.7932 107.8497 107.9174 107.8095 111.7195 122.5981 125.6822 106.3407 106.2845 112.6817 106.0896 112.3905 112.54 119.1988 120.1718 120.6292 119.18 119.5587 121.2612 110.6875 121.5539 127.7583 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -175.8337 -55.9252 64.2235 -174.2441 64.4729 -53.5191 8.6374 -170.8498 -169.9277 10.585 -178.882 1.5807 -0.0753 -179.6125 178.6861 -1.1528 -0.11 -179.9489 -179.8903 -0.4657 101.2194 -83.5533 0.2422 -179.9248 -0.2929 179.5391 58.374 -62.7852 179.3149 -121.0593 117.7815 -0.1184 64.2315 -174.1178 -58.9102 -175.879 -54.2283 60.9794 -55.5639 66.0868 -178.7056 176.1739 -4.8318 0.8786 179.8729 -176.1001 4.1873 -0.7521 179.5353 178.333 -61.5147 58.4712 58.1816 178.3339 -61.6801 -59.3761 60.7762 -179.2378 -0.5379 179.2793 -179.5388 0.2784 -178.7086 -58.5779 61.1257 0.2992 120.4299 -119.8666 0.2854 -179.5177 179.9948 0.1917 -179.9567 0.0546 0.2264 -179.7623 0.2259 -179.593 179.6928 -0.1262 -179.9162 0.0725 -0.114 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0402402576 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 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 5.151555 0.000000 6.025727 2.147772 0.000000 6.060292 2.146351 2.150207 0.000000 7.571080 5.135136 3.038603 4.685767 0.000000 8.057707 5.656077 3.846363 4.144504 2.799069 0.000000 5.897298 4.187930 2.977717 2.857812 3.418183 2.269387 0.000000 10.252234 7.591040 5.693234 5.996237 4.071904 2.206518 4.449412 0.000000 6.717254 4.749833 3.023752 3.563251 2.350035 1.394386 1.264022 3.551628 0.000000 6.664735 5.054959 3.175952 4.459760 1.396919 2.458909 2.478638 4.190307 1.504522 0.000000 7.982840 5.917235 3.960075 5.863967 1.413783 4.130060 4.669688 5.114270 3.645840 2.341676 0.000000 4.510218 3.644583 2.966421 2.949707 3.955472 3.583072 1.390107 5.783071 2.329970 2.918276 4.967547 0.000000 9.136715 6.419133 4.496452 6.458702 2.385877 4.938225 5.761821 5.515634 4.726687 3.659834 1.512608 6.155784 0.000000 3.985556 2.354218 2.351869 2.355351 4.335745 4.462243 2.432286 6.644409 3.254217 3.639887 5.236221 1.400130 6.236170 0.000000 3.983280 4.756730 4.263852 4.258404 4.806167 4.435907 2.406803 6.544429 3.204643 3.548051 5.631180 1.392523 6.979482 2.403146 0.000000 2.693569 2.698348 3.411905 3.440404 5.407314 5.794199 3.696060 7.989431 4.520277 4.680922 6.085806 2.419765 7.107961 1.388442 2.772516 0.000000 8.662301 5.940838 4.407459 4.073380 4.031797 1.381082 2.793100 2.246031 2.472286 3.772559 5.399345 4.173882 6.039194 4.962303 5.086294 6.324555 0.000000 8.947402 5.573960 3.883684 5.864422 2.938538 5.324295 5.876968 6.092613 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5.986807 1.075184 6.982631 3.246848 4.393773 6.170202 6.622386 2.231131 4.739831 4.901935 6.429845 6.628397 7.879929 6.593009 4.834813 6.686887 0.000000 9.419920 6.183819 4.726981 6.794414 3.958908 6.385982 6.813498 7.087555 6.079015 5.279335 3.491696 7.015012 2.176156 6.702173 7.966217 7.387968 7.282215 1.093463 6.296493 6.004050 8.554574 8.279724 7.644245 5.916325 5.438356 4.327329 3.775625 2.503476 2.516345 8.429399 7.437606 7.746308 0.000000 8.146106 4.680642 3.002776 5.072537 2.692660 4.894734 5.116517 5.945749 4.490856 3.912864 2.831928 5.356092 2.180781 5.057805 6.413259 5.889755 5.750361 1.093072 5.079846 4.321044 7.090714 6.847088 6.302853 4.743593 4.084434 3.849827 3.143535 3.081368 2.530787 6.912362 6.031618 6.109642 1.767256 0.000000 7.805038 5.280988 3.993228 6.158583 3.369713 6.059650 5.982100 7.234479 5.384443 4.401503 2.800916 5.882368 2.175135 5.518071 6.675292 6.005765 7.111233 1.094971 6.205771 5.112234 7.087701 6.771175 7.728812 5.090989 4.240036 3.790755 2.580552 2.523800 3.081649 7.212527 6.078165 7.475379 1.769554 1.768024 0.000000 9.241501 7.237643 5.145865 6.200069 2.577046 2.160217 4.057174 2.124654 2.818711 2.651855 3.298387 5.096798 4.110399 6.012770 5.657442 7.206553 3.253290 5.129310 1.076442 6.036286 6.908735 7.581970 3.200376 2.330159 3.728272 2.965015 4.167360 4.829654 3.705525 5.330631 7.991076 4.231501 5.893711 4.868029 5.759814 0.000000 2.875995 6.020402 6.024094 6.037126 6.434807 6.522103 4.574467 8.594952 5.249249 5.217060 6.952700 3.406619 8.277459 3.872282 2.147929 3.401533 7.239620 8.333715 7.506660 5.375318 1.082533 2.154063 8.446054 5.420058 4.384528 7.235305 6.337666 8.833799 8.926229 2.475278 4.293065 6.976163 9.398065 8.002706 7.879700 7.511034 0.000000 10.949388 7.995509 6.350843 6.102749 5.755169 3.248212 5.017549 2.161696 4.586536 5.690712 6.977324 6.417331 7.438241 7.203907 7.254000 8.579606 2.191856 7.889240 3.173764 6.817821 8.616917 9.191234 1.078309 5.818967 6.632570 7.001892 7.795015 8.378395 6.809064 6.970597 9.273389 2.746600 8.452548 7.151629 8.656987 4.184594 9.334441 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3180241 0.1444213 0.1316760 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= 621 620 621 621 621 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 2136.2632884254 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 -0.0393715020 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2150.8046914407 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 -0.0404015430 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2140.6849182265 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 -0.0397793547 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2142.8051882423 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 -0.0397898458 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2143.2991884912 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 -0.0398012830 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2143.1151898104 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 -0.0397797767 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2142.5260798917 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 -0.0397477909 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2141.9340826849 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 -0.0397305156 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2141.6255737800 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 -0.0397209188 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2141.5535279514 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 -0.0397185913 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2141.5396326429 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 -0.0397148505 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2141.5056839621 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 -0.0397119054 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2141.4771666924 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 -0.0397107547 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2141.4543307270 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 -0.0397101591 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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= 1.58D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.99D-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= 623 623 623 623 623 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1579.69244305484 -1579.89037531033 -0.197932255488 -1580.16823851783 -0.277863207500 -1580.19138804371 -0.023149525877 -1580.20239336408 -0.011005320370 -1580.20289026749 -0.000496903414 -1580.20294734545 -0.000057077965 -1580.20295369301 -0.000006347558 -1580.20295399732 -0.000000304305 -1580.20295406460 -0.000000067283 -1580.20295406903 -0.000000004432 -1580.20295406934 -0.000000000310 -1580.20295406956 -0.000000000223 -1580.20295406955 0.000000000011 -1580.20295406951 0.000000000040 -1580.20295407 15 1.575513437758e+03 -8.041642234686e+03 2.723475610729e+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. 1.08292150e+00 7.57219483e-01 -2.19103103e+00 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 -0.014217401 0.005116283 0.000350694 -0.008562878 0.003916888 -0.012828431 0.013617167 0.008727742 -0.001990546 0.005882816 -0.015630182 -0.004082733 0.005230645 -0.002851654 -0.007065427 -0.001440399 0.001277527 -0.000048480 -0.002380993 -0.009335791 -0.000931733 0.015821818 -0.002159606 0.001965262 0.000146382 0.006036383 0.002763728 -0.009429217 -0.003015337 0.009178407 0.001834481 0.012899568 0.002296366 -0.001808783 0.001626485 0.000838021 0.002577967 0.001821525 0.000220989 -0.001675359 -0.000379762 0.000590470 0.000774534 -0.001361208 0.004617966 -0.002861934 0.001658034 -0.004707186 -0.004444718 -0.008810482 -0.004363293 -0.000749177 0.000134427 -0.003408647 0.000777136 0.015342508 0.006639511 -0.009019046 0.002989757 0.011521644 -0.001216932 -0.000026764 0.005140571 0.007318135 -0.002436946 -0.000498960 0.003177415 -0.012413261 -0.003956091 0.002345395 0.000089583 -0.000044303 0.000216220 -0.000235588 -0.001898749 0.000434930 -0.001679380 0.001241864 -0.001793411 -0.001216848 -0.000764764 0.000180309 0.002037123 0.000267500 0.000849685 -0.001776421 0.000486043 0.001177141 -0.000183773 0.000468041 0.000905128 -0.000214652 -0.001288226 -0.000213111 0.000548212 0.000144292 0.001485754 0.000796948 -0.001527947 -0.000199364 -0.002450604 0.000359527 -0.002253408 0.000993742 0.000428789 -0.001777801 0.000411187 -0.000622326 -0.000832035 0.000299091 0.000741213 0.000122908 -0.000544753 -0.000233058 0.015821818 0.005058297 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1580.20704707099 -1580.20704741470 -0.000000343715 -1580.20704741639 -0.000000001687 -1580.20704741891 -0.000000002517 -1580.20704741887 0.000000000035 -1580.20704741899 -0.000000000116 -1580.20704741893 0.000000000054 -1580.20704742 7 1.574845845639e+03 -7.999160993501e+03 2.702683153603e+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) PT108903.600S Mon Dec 13 08:31:43 2021 1.05256866e+00 8.44477774e-01 -2.37659503e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1580.2070474 5.443E-9 4.194E-6 -17.5001206,9.7356897,7.7644309,9.7868385,-2.9255554,3.0194468 C01 [X(C15H15Cl1F3N3O1)] -0.9465973 1.7226608 1.8988525 0.000002107 0.000000094 0.000002063 0.000000238 0.000002368 0.000004552 -0.000000397 0.000001268 0.000002085 0.000000955 -0.000002822 0.000002119 -0.000004156 -0.000001479 0.000002439 -0.000003705 -0.000009031 0.000003321 0.000007235 -0.000000449 0.000002381 0.000011614 -0.000006719 0.000000162 -0.000008813 0.000000145 -0.000005395 0.000004322 0.000006256 -0.000007290 0.000004613 -0.000000208 0.000001304 0.000001851 0.000001126 -0.000002064 -0.000003492 -0.000003117 -0.000001704 -0.000008982 0.000001609 0.000011635 -0.000000341 -0.000001509 0.000001411 0.000011489 -0.000002041 -0.000002352 -0.000006394 -0.000003175 -0.000009383 0.000002089 0.000001668 0.000003940 0.000000807 0.000010968 -0.000003202 -0.000001966 0.000006540 -0.000017242 0.000004218 -0.000001749 0.000001526 -0.000010702 0.000005285 0.000002942 0.000000564 0.000000051 -0.000001762 0.000000894 -0.000001090 0.000002169 -0.000001113 -0.000002572 -0.000000171 0.000001534 -0.000001208 0.000002085 -0.000001306 -0.000000081 0.000003000 0.000000980 0.000001224 0.000003674 0.000001875 -0.000000264 0.000000280 0.000000706 -0.000001472 -0.000000095 -0.000001392 0.000001923 0.000000160 -0.000001052 -0.000000829 -0.000003226 0.000000663 0.000001579 0.000000056 -0.000001592 -0.000000443 0.000001132 -0.000001407 0.000002300 0.000002197 -0.000000760 -0.000001935 -0.000001202 0.000000907 -0.000001068 0.000002334 -0.000002091 -0.000001143 -0.000003882 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-DEPAZ15 PAULAPLA Optimization triflumizole_E CONF302 water 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 CONF302 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 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/water/CONF302/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 1.7635 1.3519 1.3602 1.359 1.419 1.4381 1.4085 1.394 1.3807 1.2727 1.4044 1.3085 1.3924 1.5114 1.099 1.0931 1.518 1.0977 1.0985 1.407 1.3991 1.5305 1.0951 1.0955 1.3947 1.5031 1.3892 1.083 1.3873 1.0809 1.359 1.0752 1.0935 1.0931 1.095 1.0764 1.3907 1.0825 1.0783 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 38 112.3935 126.421 127.102 106.4649 121.7452 105.5258 117.5377 115.805 126.655 108.2182 111.1898 110.9356 109.1835 109.3358 107.9519 108.6291 108.9489 109.1473 111.2024 110.6458 108.2309 121.1557 120.0685 118.6081 113.2762 107.3572 108.8216 110.0105 110.3571 106.7695 120.6689 119.9896 119.3339 121.048 118.9225 120.0289 119.2098 120.3172 120.4728 105.6015 121.8757 132.5208 110.9651 111.3587 110.7932 107.8497 107.9174 107.8095 111.7195 122.5981 125.6822 106.3407 106.2845 112.6817 106.0896 112.3905 112.54 119.1988 120.1718 120.6292 119.18 119.5587 121.2612 110.6875 121.5539 127.7583 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -175.8337 -55.9252 64.2235 -174.2441 64.4729 -53.5191 8.6374 -170.8498 -169.9277 10.585 -178.882 1.5807 -0.0753 -179.6125 178.6861 -1.1528 -0.11 -179.9489 -179.8903 -0.4657 101.2194 -83.5533 0.2422 -179.9248 -0.2929 179.5391 58.374 -62.7852 179.3149 -121.0593 117.7815 -0.1184 64.2315 -174.1178 -58.9102 -175.879 -54.2283 60.9794 -55.5639 66.0868 -178.7056 176.1739 -4.8318 0.8786 179.8729 -176.1001 4.1873 -0.7521 179.5353 178.333 -61.5147 58.4712 58.1816 178.3339 -61.6801 -59.3761 60.7762 -179.2378 -0.5379 179.2793 -179.5388 0.2784 -178.7086 -58.5779 61.1257 0.2992 120.4299 -119.8666 0.2854 -179.5177 179.9948 0.1917 -179.9567 0.0546 0.2264 -179.7623 0.2259 -179.593 179.6928 -0.1262 -179.9162 0.0725 -0.114 179.8746 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00192 0.00198 0.00230 0.00356 0.00370 0.00508 0.00623 0.00787 0.01150 0.01217 0.01638 0.01793 0.01861 0.01969 0.02084 0.02324 0.02587 0.02634 0.02700 0.02747 0.03022 0.03493 0.03765 0.03838 0.04463 0.04495 0.04775 0.05043 0.05232 0.05900 0.06010 0.06264 0.07092 0.07621 0.09696 0.09812 0.10438 0.10713 0.10756 0.11239 0.11263 0.11940 0.11992 0.12036 0.12074 0.12465 0.13005 0.13831 0.14008 0.15463 0.15559 0.16732 0.18177 0.18938 0.19394 0.19480 0.20261 0.21158 0.21424 0.22076 0.22486 0.23168 0.23374 0.23564 0.23829 0.23975 0.24613 0.25279 0.26904 0.28670 0.29340 0.30373 0.31249 0.31382 0.31499 0.31697 0.32253 0.32454 0.32630 0.32954 0.33266 0.33372 0.33584 0.34162 0.34409 0.35130 0.35995 0.36172 0.36453 0.37149 0.37324 0.37806 0.38226 0.38805 0.39237 0.39476 0.41071 0.42053 0.44115 0.45043 0.46513 0.46658 0.47243 0.48969 0.50381 0.51132 0.57879 0.86890 Angle between quadratic step and forces= 74.46 degrees. 1 2 0.00102421 0.00000071 0.00000049 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 3.33247 2.55470 2.57044 2.56807 2.68149 2.71759 2.66171 2.63433 2.60918 2.40498 2.65394 2.47276 2.63125 2.85622 2.07690 2.06568 2.86859 2.07437 2.07591 2.65879 2.64401 2.89221 2.06952 2.07015 2.63553 2.84046 2.62530 2.04650 2.62162 2.04264 2.56811 2.03180 2.06635 2.06561 2.06920 2.03418 2.62806 2.04569 2.03771 1.96164 2.20646 2.21835 1.85816 2.12485 1.84177 2.05142 2.02118 2.21055 1.88876 1.94063 1.93619 1.90561 1.90827 1.88412 1.89594 1.90152 1.90498 1.94085 1.93113 1.88898 2.11457 2.09559 2.07010 1.97704 1.87374 1.89929 1.92005 1.92610 1.86348 2.10607 2.09421 2.08277 2.11269 2.07559 2.09490 2.08060 2.09993 2.10265 1.84309 2.12713 2.31292 1.93671 1.94358 1.93371 1.88233 1.88351 1.88163 1.94987 2.13974 2.19357 1.85600 1.85502 1.96667 1.85161 1.96159 1.96419 2.08041 2.09739 2.10538 2.08008 2.08669 2.11641 1.93186 2.12152 2.22980 -3.06888 -0.97608 1.12091 -3.04113 1.12526 -0.93408 0.15075 -2.98189 -2.96580 0.18474 -3.12208 0.02759 -0.00131 -3.13483 3.11866 -0.02012 -0.00192 -3.14070 -3.13968 -0.00813 1.76661 -1.45828 0.00423 -3.14028 -0.00511 3.13355 1.01882 -1.09581 3.12963 -2.11288 2.05568 -0.00207 1.12105 -3.03893 -1.02818 -3.06967 -0.94646 1.06429 -0.96977 1.15343 -3.11900 3.07481 -0.08433 0.01533 3.13937 -3.07353 0.07308 -0.01313 3.13348 3.11250 -1.07363 1.02052 1.01546 3.11251 -1.07652 -1.03631 1.06075 -3.12829 -0.00939 3.12901 -3.13354 0.00486 -3.11905 -1.02238 1.06684 0.00522 2.10190 -2.09207 0.00498 -3.13317 3.14150 0.00335 -3.14084 0.00095 0.00395 -3.13744 0.00394 -3.13449 3.13623 -0.00220 -3.14013 0.00127 -0.00199 3.13940 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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0.00023 0.00024 0.00034 0.00020 0.00030 0.00015 0.00000 -0.00000 0.00004 0.00004 -0.00002 0.00004 -0.00005 0.00000 0.00010 0.00026 -0.00037 -0.00037 0.00004 -0.00002 -0.00001 -0.00002 -0.00030 -0.00028 -0.00021 -0.00046 -0.00044 -0.00038 0.00011 0.00013 0.00012 0.00008 0.00010 0.00009 0.00010 0.00012 0.00010 0.00005 0.00003 0.00004 0.00002 -0.00005 -0.00002 -0.00004 -0.00002 0.00027 0.00027 0.00026 0.00025 0.00026 0.00025 0.00025 0.00026 0.00024 -0.00002 -0.00000 0.00001 0.00002 -0.00013 -0.00012 -0.00015 -0.00015 -0.00014 -0.00017 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00001 0.00002 3.33246 2.55467 2.57044 2.56808 2.68145 2.71759 2.66172 2.63433 2.60919 2.40497 2.65395 2.47278 2.63126 2.85623 2.07691 2.06568 2.86858 2.07437 2.07592 2.65879 2.64401 2.89220 2.06952 2.07016 2.63551 2.84049 2.62530 2.04650 2.62164 2.04264 2.56812 2.03181 2.06635 2.06562 2.06920 2.03418 2.62807 2.04569 2.03771 1.96167 2.20646 2.21834 1.85817 2.12482 1.84176 2.05141 2.02117 2.21056 1.88883 1.94063 1.93623 1.90551 1.90828 1.88411 1.89591 1.90150 1.90500 1.94086 1.93115 1.88898 2.11457 2.09559 2.07010 1.97704 1.87374 1.89928 1.92006 1.92610 1.86347 2.10608 2.09421 2.08276 2.11268 2.07559 2.09490 2.08061 2.09993 2.10264 1.84308 2.12714 2.31293 1.93672 1.94357 1.93370 1.88233 1.88352 1.88163 1.94987 2.13974 2.19357 1.85601 1.85504 1.96667 1.85161 1.96158 1.96417 2.08042 2.09738 2.10538 2.08009 2.08671 2.11639 1.93188 2.12152 2.22979 -3.06726 -0.97455 1.12245 -3.04091 1.12550 -0.93385 0.15110 -2.98169 -2.96550 0.18490 -3.12208 0.02759 -0.00127 -3.13479 3.11864 -0.02008 -0.00197 -3.14070 -3.13958 -0.00787 1.76624 -1.45865 0.00427 -3.14030 -0.00513 3.13353 1.01852 -1.09608 3.12942 -2.11335 2.05524 -0.00244 1.12116 -3.03880 -1.02806 -3.06959 -0.94636 1.06438 -0.96968 1.15355 -3.11890 3.07486 -0.08430 0.01538 3.13940 -3.07357 0.07306 -0.01317 3.13346 3.11277 -1.07336 1.02078 1.01571 3.11277 -1.07628 -1.03606 1.06100 -3.12805 -0.00940 3.12901 -3.13354 0.00488 -3.11919 -1.02250 1.06669 0.00507 2.10176 -2.09224 0.00499 -3.13317 3.14149 0.00333 -3.14084 0.00094 0.00393 -3.13747 0.00392 -3.13450 3.13622 -0.00221 -3.14012 0.00128 -0.00198 3.13942 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.004811 0.001024 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.215836e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2141.4543307270 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 -0.0397101591 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.180950 0.000000 6.097894 2.170832 0.000000 6.097319 2.169030 2.172911 0.000000 7.493890 5.258511 3.198847 4.914063 0.000000 8.119073 5.795940 3.925056 4.352791 2.868438 0.000000 5.955258 4.228031 2.964930 2.932355 3.413137 2.293709 0.000000 10.328598 7.746540 5.769992 6.224843 4.161578 2.226165 4.499590 0.000000 6.754164 4.874163 3.123881 3.750189 2.374665 1.408514 1.272663 3.583212 0.000000 6.657230 5.232373 3.396787 4.692111 1.418986 2.474235 2.490152 4.210616 1.511447 0.000000 7.908832 6.123448 4.225805 6.150443 1.438084 4.193066 4.696037 5.175896 3.686120 2.374115 0.000000 4.552824 3.676993 2.981883 3.003561 3.914040 3.613838 1.404405 5.836473 2.339404 2.913981 4.960136 0.000000 8.911165 6.467231 4.604781 6.662965 2.401472 5.059762 5.751060 5.712492 4.769060 3.689864 1.517992 6.072600 0.000000 4.021488 2.377831 2.380573 2.381624 4.353268 4.533968 2.448778 6.732283 3.313439 3.717866 5.308841 1.406972 6.184262 0.000000 4.022232 4.789783 4.292686 4.309668 4.694467 4.431066 2.428788 6.565731 3.169228 3.453121 5.523202 1.399150 6.814621 2.412954 0.000000 2.723968 2.707843 3.452990 3.450061 5.388318 5.860085 3.722117 8.071920 4.568005 4.730382 6.113118 2.434428 6.987888 1.394660 2.788500 0.000000 8.771115 6.094454 4.455433 4.279184 4.126600 1.394028 2.829647 2.263311 2.501750 3.807848 5.493689 4.230220 6.200899 5.052176 5.122542 6.419483 0.000000 8.490679 5.518744 3.929432 6.062465 2.972452 5.540446 5.836459 6.465330 5.103645 4.235440 2.546147 5.994627 1.530494 5.757788 6.900214 6.464337 6.531062 0.000000 9.215956 6.921367 4.890788 5.614164 2.970870 1.380717 3.597360 1.308526 2.497317 2.919698 4.013501 4.826717 4.757151 5.749047 5.514399 7.036820 2.222781 5.545646 0.000000 5.220234 1.351889 1.360216 1.358962 4.278912 4.493863 2.888540 6.515515 3.560969 4.088687 5.328857 2.520528 5.874514 1.503107 3.794832 2.501675 4.826587 5.201542 5.672868 0.000000 2.731957 4.967380 4.970977 4.981999 5.666812 5.776601 3.705254 7.928847 4.460822 4.522701 6.300187 2.427478 7.552672 2.789750 1.389249 2.420972 6.470587 7.502862 6.842060 4.292798 0.000000 1.763469 4.095063 4.617271 4.620516 5.953630 6.366428 4.191973 8.581520 5.015632 5.053651 6.554931 2.789362 7.619567 2.399603 2.397738 1.387302 7.010238 7.294485 7.493492 3.773832 1.390711 0.000000 10.080022 7.288902 5.530757 5.506548 4.722009 2.192983 4.124793 1.392399 3.564040 4.618252 5.953988 5.527887 6.509320 6.362898 6.355618 7.736218 1.358988 7.005967 2.150909 6.061679 7.725528 8.316677 0.000000 7.208551 6.300355 4.493495 5.680424 2.085388 2.767738 3.168153 4.128759 2.141046 1.099050 2.623022 3.633169 4.051325 4.625477 3.836327 5.553877 4.134998 4.903732 2.844010 5.138268 4.911954 5.661063 4.748630 0.000000 5.659998 4.803349 3.289966 4.622988 2.077712 3.386788 2.633175 5.273742 2.138561 1.093109 2.680881 2.481173 4.020523 3.139219 2.844687 3.919329 4.622648 4.348400 3.994231 3.779913 3.686178 4.136388 5.574505 1.772956 0.000000 8.503584 7.092937 5.158499 6.946807 2.073227 4.338913 5.122101 5.018794 4.000371 2.660453 1.097709 5.483727 2.171303 6.046470 5.868686 6.859909 5.681318 3.499079 3.886754 6.203244 6.702416 7.146103 5.982418 2.436485 3.112925 0.000000 7.117452 5.871223 4.240172 6.197611 2.076336 4.802912 4.809812 6.070264 3.999124 2.578775 1.098526 4.755858 2.164945 4.988661 5.169265 5.571138 6.121700 2.774799 4.838601 5.193058 5.734380 5.908764 6.746690 2.883359 2.413214 1.779389 0.000000 9.441174 7.350430 5.594196 7.689627 3.330514 6.013738 6.695925 6.547722 5.698594 4.481939 2.120265 6.930035 1.095141 7.045813 7.544919 7.732086 7.200802 2.165375 5.602839 6.827245 8.190863 8.266986 7.451185 4.675510 4.717490 2.431984 2.502036 0.000000 9.712436 6.931381 4.934511 6.849311 2.627838 4.827190 5.923953 5.080642 4.849898 3.985176 2.139478 6.476907 1.095478 6.682792 7.298285 7.633039 5.854282 2.170018 4.311089 6.253630 8.177754 8.316528 5.954218 4.273161 4.560382 2.497728 3.060247 1.758320 0.000000 4.878625 5.759551 5.011220 5.031979 4.845658 4.251153 2.641306 6.219158 3.162772 3.468967 5.657237 2.143833 7.047303 3.392346 1.082959 3.871450 4.956519 7.350415 5.208742 4.661459 2.146771 3.382249 6.080092 3.553240 3.073783 5.805769 5.405557 7.744225 7.447653 0.000000 2.860632 2.341924 3.688345 3.679488 5.994228 6.652374 4.598107 8.827608 5.409466 5.532759 6.648341 3.414407 7.343677 2.152998 3.869405 1.080917 7.158382 6.611025 7.818840 2.703126 3.399502 2.148006 8.463303 6.424595 4.727947 7.490966 6.072085 8.065601 8.023891 4.952358 0.000000 8.355801 5.624212 4.305329 3.622181 4.702935 2.163871 2.634205 3.321603 2.806867 4.274250 6.124249 3.938322 6.844373 4.647395 4.886617 5.986807 1.075184 6.982631 3.246848 4.393773 6.170202 6.622386 2.231131 4.739831 4.901935 6.429845 6.628397 7.879929 6.593009 4.834813 6.686887 0.000000 9.419920 6.183819 4.726981 6.794414 3.958908 6.385982 6.813498 7.087555 6.079015 5.279335 3.491696 7.015012 2.176156 6.702173 7.966217 7.387968 7.282215 1.093463 6.296493 6.004050 8.554574 8.279724 7.644245 5.916325 5.438356 4.327329 3.775625 2.503476 2.516345 8.429399 7.437606 7.746308 0.000000 8.146106 4.680642 3.002776 5.072537 2.692660 4.894734 5.116517 5.945749 4.490856 3.912864 2.831928 5.356092 2.180781 5.057805 6.413259 5.889755 5.750361 1.093072 5.079846 4.321044 7.090714 6.847088 6.302853 4.743593 4.084434 3.849827 3.143535 3.081368 2.530787 6.912362 6.031618 6.109642 1.767256 0.000000 7.805038 5.280988 3.993228 6.158583 3.369713 6.059650 5.982100 7.234479 5.384443 4.401503 2.800916 5.882368 2.175135 5.518071 6.675292 6.005765 7.111233 1.094971 6.205771 5.112234 7.087701 6.771175 7.728812 5.090989 4.240036 3.790755 2.580552 2.523800 3.081649 7.212527 6.078165 7.475379 1.769554 1.768024 0.000000 9.241501 7.237643 5.145865 6.200069 2.577046 2.160217 4.057174 2.124654 2.818711 2.651855 3.298387 5.096798 4.110399 6.012770 5.657442 7.206553 3.253290 5.129310 1.076442 6.036286 6.908735 7.581970 3.200376 2.330159 3.728272 2.965015 4.167360 4.829654 3.705525 5.330631 7.991076 4.231501 5.893711 4.868029 5.759814 0.000000 2.875995 6.020402 6.024094 6.037126 6.434807 6.522103 4.574467 8.594952 5.249249 5.217060 6.952700 3.406619 8.277459 3.872282 2.147929 3.401533 7.239620 8.333715 7.506660 5.375318 1.082533 2.154063 8.446054 5.420058 4.384528 7.235305 6.337666 8.833799 8.926229 2.475278 4.293065 6.976163 9.398065 8.002706 7.879700 7.511034 0.000000 10.949388 7.995509 6.350843 6.102749 5.755169 3.248212 5.017549 2.161696 4.586536 5.690712 6.977324 6.417331 7.438241 7.203907 7.254000 8.579606 2.191856 7.889240 3.173764 6.817821 8.616917 9.191234 1.078309 5.818967 6.632570 7.001892 7.795015 8.378395 6.809064 6.970597 9.273389 2.746600 8.452548 7.151629 8.656987 4.184594 9.334441 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3180241 0.1444213 0.1316760 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= 1.58D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.99D-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= 623 623 623 623 623 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20704741894 -1580.20704742 1 1.574845845049e+03 -7.999160991938e+03 2.702683152630e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 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= 780000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. 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= 2.99D+02 7.00D+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= 4.41D+01 9.95D-01. 114 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 4.77D-01 4.91D-02. 114 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 3.20D-03 5.18D-03. 114 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 8.94D-06 2.40D-04. 101 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 1.98D-08 1.11D-05. 52 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 3.14D-11 5.24D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 4.46D-14 1.92D-08. 1 vectors produced by pass 8 Test12= 4.57D-14 1.00D-09 XBig12= 7.21D-17 1.21D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 727 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 308.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 403.500 31.174 252.418 -8.463 -0.967 270.592 404.383 30.274 263.493 -6.207 -1.109 290.315 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT86842.500S Mon Dec 13 09:32:06 2021 1.05256851e+00 8.44478658e-01 -2.37659496e+00 4.03499991e+02 3.11737394e+01 2.52418353e+02 -8.46337732e+00 -9.66679034e-01 2.70591956e+02 -6.8203 0.0005 0.0022 0.0024 3.5393 9.6961 20.8012 22.2738 32.5377 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 20.4635 22.1467 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0.000000663 0.000001580 0.000000054 -0.000001593 -0.000000444 0.000001132 -0.000001407 0.000002300 0.000002197 -0.000000761 -0.000001942 -0.000001204 0.000000906 -0.000001067 0.000002342 -0.000002092 -0.000001142 -0.000003883 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 13-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 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 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/water/CONF302/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction triflumizole_E CONF302 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 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 2141.4543307270 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 -0.0397101591 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.180950 0.000000 6.097894 2.170832 0.000000 6.097319 2.169030 2.172911 0.000000 7.493890 5.258511 3.198847 4.914063 0.000000 8.119073 5.795940 3.925056 4.352791 2.868438 0.000000 5.955258 4.228031 2.964930 2.932355 3.413137 2.293709 0.000000 10.328598 7.746540 5.769992 6.224843 4.161578 2.226165 4.499590 0.000000 6.754164 4.874163 3.123881 3.750189 2.374665 1.408514 1.272663 3.583212 0.000000 6.657230 5.232373 3.396787 4.692111 1.418986 2.474235 2.490152 4.210616 1.511447 0.000000 7.908832 6.123448 4.225805 6.150443 1.438084 4.193066 4.696037 5.175896 3.686120 2.374115 0.000000 4.552824 3.676993 2.981883 3.003561 3.914040 3.613838 1.404405 5.836473 2.339404 2.913981 4.960136 0.000000 8.911165 6.467231 4.604781 6.662965 2.401472 5.059762 5.751060 5.712492 4.769060 3.689864 1.517992 6.072600 0.000000 4.021488 2.377831 2.380573 2.381624 4.353268 4.533968 2.448778 6.732283 3.313439 3.717866 5.308841 1.406972 6.184262 0.000000 4.022232 4.789783 4.292686 4.309668 4.694467 4.431066 2.428788 6.565731 3.169228 3.453121 5.523202 1.399150 6.814621 2.412954 0.000000 2.723968 2.707843 3.452990 3.450061 5.388318 5.860085 3.722117 8.071920 4.568005 4.730382 6.113118 2.434428 6.987888 1.394660 2.788500 0.000000 8.771115 6.094454 4.455433 4.279184 4.126600 1.394028 2.829647 2.263311 2.501750 3.807848 5.493689 4.230220 6.200899 5.052176 5.122542 6.419483 0.000000 8.490679 5.518744 3.929432 6.062465 2.972452 5.540446 5.836459 6.465330 5.103645 4.235440 2.546147 5.994627 1.530494 5.757788 6.900214 6.464337 6.531062 0.000000 9.215956 6.921367 4.890788 5.614164 2.970870 1.380717 3.597360 1.308526 2.497317 2.919698 4.013501 4.826717 4.757151 5.749047 5.514399 7.036820 2.222781 5.545646 0.000000 5.220234 1.351889 1.360216 1.358962 4.278912 4.493863 2.888540 6.515515 3.560969 4.088687 5.328857 2.520528 5.874514 1.503107 3.794832 2.501675 4.826587 5.201542 5.672868 0.000000 2.731957 4.967380 4.970977 4.981999 5.666812 5.776601 3.705254 7.928847 4.460822 4.522701 6.300187 2.427478 7.552672 2.789750 1.389249 2.420972 6.470587 7.502862 6.842060 4.292798 0.000000 1.763469 4.095063 4.617271 4.620516 5.953630 6.366428 4.191973 8.581520 5.015632 5.053651 6.554931 2.789362 7.619567 2.399603 2.397738 1.387302 7.010238 7.294485 7.493492 3.773832 1.390711 0.000000 10.080022 7.288902 5.530757 5.506548 4.722009 2.192983 4.124793 1.392399 3.564040 4.618252 5.953988 5.527887 6.509320 6.362898 6.355618 7.736218 1.358988 7.005967 2.150909 6.061679 7.725528 8.316677 0.000000 7.208551 6.300355 4.493495 5.680424 2.085388 2.767738 3.168153 4.128759 2.141046 1.099050 2.623022 3.633169 4.051325 4.625477 3.836327 5.553877 4.134998 4.903732 2.844010 5.138268 4.911954 5.661063 4.748630 0.000000 5.659998 4.803349 3.289966 4.622988 2.077712 3.386788 2.633175 5.273742 2.138561 1.093109 2.680881 2.481173 4.020523 3.139219 2.844687 3.919329 4.622648 4.348400 3.994231 3.779913 3.686178 4.136388 5.574505 1.772956 0.000000 8.503584 7.092937 5.158499 6.946807 2.073227 4.338913 5.122101 5.018794 4.000371 2.660453 1.097709 5.483727 2.171303 6.046470 5.868686 6.859909 5.681318 3.499079 3.886754 6.203244 6.702416 7.146103 5.982418 2.436485 3.112925 0.000000 7.117452 5.871223 4.240172 6.197611 2.076336 4.802912 4.809812 6.070264 3.999124 2.578775 1.098526 4.755858 2.164945 4.988661 5.169265 5.571138 6.121700 2.774799 4.838601 5.193058 5.734380 5.908764 6.746690 2.883359 2.413214 1.779389 0.000000 9.441174 7.350430 5.594196 7.689627 3.330514 6.013738 6.695925 6.547722 5.698594 4.481939 2.120265 6.930035 1.095141 7.045813 7.544919 7.732086 7.200802 2.165375 5.602839 6.827245 8.190863 8.266986 7.451185 4.675510 4.717490 2.431984 2.502036 0.000000 9.712436 6.931381 4.934511 6.849311 2.627838 4.827190 5.923953 5.080642 4.849898 3.985176 2.139478 6.476907 1.095478 6.682792 7.298285 7.633039 5.854282 2.170018 4.311089 6.253630 8.177754 8.316528 5.954218 4.273161 4.560382 2.497728 3.060247 1.758320 0.000000 4.878625 5.759551 5.011220 5.031979 4.845658 4.251153 2.641306 6.219158 3.162772 3.468967 5.657237 2.143833 7.047303 3.392346 1.082959 3.871450 4.956519 7.350415 5.208742 4.661459 2.146771 3.382249 6.080092 3.553240 3.073783 5.805769 5.405557 7.744225 7.447653 0.000000 2.860632 2.341924 3.688345 3.679488 5.994228 6.652374 4.598107 8.827608 5.409466 5.532759 6.648341 3.414407 7.343677 2.152998 3.869405 1.080917 7.158382 6.611025 7.818840 2.703126 3.399502 2.148006 8.463303 6.424595 4.727947 7.490966 6.072085 8.065601 8.023891 4.952358 0.000000 8.355801 5.624212 4.305329 3.622181 4.702935 2.163871 2.634205 3.321603 2.806867 4.274250 6.124249 3.938322 6.844373 4.647395 4.886617 5.986807 1.075184 6.982631 3.246848 4.393773 6.170202 6.622386 2.231131 4.739831 4.901935 6.429845 6.628397 7.879929 6.593009 4.834813 6.686887 0.000000 9.419920 6.183819 4.726981 6.794414 3.958908 6.385982 6.813498 7.087555 6.079015 5.279335 3.491696 7.015012 2.176156 6.702173 7.966217 7.387968 7.282215 1.093463 6.296493 6.004050 8.554574 8.279724 7.644245 5.916325 5.438356 4.327329 3.775625 2.503476 2.516345 8.429399 7.437606 7.746308 0.000000 8.146106 4.680642 3.002776 5.072537 2.692660 4.894734 5.116517 5.945749 4.490856 3.912864 2.831928 5.356092 2.180781 5.057805 6.413259 5.889755 5.750361 1.093072 5.079846 4.321044 7.090714 6.847088 6.302853 4.743593 4.084434 3.849827 3.143535 3.081368 2.530787 6.912362 6.031618 6.109642 1.767256 0.000000 7.805038 5.280988 3.993228 6.158583 3.369713 6.059650 5.982100 7.234479 5.384443 4.401503 2.800916 5.882368 2.175135 5.518071 6.675292 6.005765 7.111233 1.094971 6.205771 5.112234 7.087701 6.771175 7.728812 5.090989 4.240036 3.790755 2.580552 2.523800 3.081649 7.212527 6.078165 7.475379 1.769554 1.768024 0.000000 9.241501 7.237643 5.145865 6.200069 2.577046 2.160217 4.057174 2.124654 2.818711 2.651855 3.298387 5.096798 4.110399 6.012770 5.657442 7.206553 3.253290 5.129310 1.076442 6.036286 6.908735 7.581970 3.200376 2.330159 3.728272 2.965015 4.167360 4.829654 3.705525 5.330631 7.991076 4.231501 5.893711 4.868029 5.759814 0.000000 2.875995 6.020402 6.024094 6.037126 6.434807 6.522103 4.574467 8.594952 5.249249 5.217060 6.952700 3.406619 8.277459 3.872282 2.147929 3.401533 7.239620 8.333715 7.506660 5.375318 1.082533 2.154063 8.446054 5.420058 4.384528 7.235305 6.337666 8.833799 8.926229 2.475278 4.293065 6.976163 9.398065 8.002706 7.879700 7.511034 0.000000 10.949388 7.995509 6.350843 6.102749 5.755169 3.248212 5.017549 2.161696 4.586536 5.690712 6.977324 6.417331 7.438241 7.203907 7.254000 8.579606 2.191856 7.889240 3.173764 6.817821 8.616917 9.191234 1.078309 5.818967 6.632570 7.001892 7.795015 8.378395 6.809064 6.970597 9.273389 2.746600 8.452548 7.151629 8.656987 4.184594 9.334441 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3180241 0.1444213 0.1316760 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= 1.58D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.99D-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= 623 623 623 623 623 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20704741882 -1580.20704741892 -0.000000000101 -1580.20704742 2 1.574845845521e+03 -7.999160991777e+03 2.702683151998e+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. PT1308S Mon Dec 13 09:33:04 2021 GINC-DEPAZ15 PAULAPLA 13-Dec-2021 0 Wavefunction triflumizole_E CONF302 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2070474 RMSD=4.084e-09 Dipole=-0.9465972,1.7226611,1.8988525 Quadrupole=-17.5001184,9.735688,7.7644305,9.7868376,-2.9255538,3.0194469 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.2370981993 1.0431870866 0.7601136134 0 -1.7695531756 -0.2256473562 -2.8742267753 0 0.1556692526 0.1007405023 -1.9258058344 0 -0.6831807194 -1.9011486239 -2.0273618214 0 2.2199924556 1.4279359905 0.1259605761 0 2.5271055509 -1.329006571 0.8559526925 0 0.2397407723 -1.2943915812 0.6890264677 0 4.6945833271 -1.7715434433 1.104973051 0 1.3058869673 -0.6278295804 0.8857446146 0 1.4067280579 0.8586792852 1.1398980534 0 2.4553062252 2.8310434775 0.3357302652 0 -1.02522998 -0.6843631505 0.6973055091 0 3.2074172987 3.3810659341 -0.8626458117 0 -1.6921469521 -0.3752039119 -0.5023664939 0 -1.6891153298 -0.4635659968 1.9089673035 0 -2.9809006222 0.1575374448 -0.4829472468 0 2.7108121053 -2.655120849 0.4673831082 0 2.4038531123 3.3147085266 -2.1635271513 0 3.7691405344 -0.8547366707 1.2285083443 0 -1.0070213878 -0.5974652893 -1.8216587306 0 -2.9738756929 0.0643165391 1.9362191071 0 -3.6070979635 0.370606192 0.7365139863 0 4.0380372016 -2.9014631518 0.6243446362 0 1.8388164323 1.0261813221 2.1364686864 0 0.4051837687 1.2964898104 1.1289944744 0 3.0321886603 2.9613786922 1.2604920185 0 1.4914139842 3.3438926145 0.4567998099 0 3.4682184458 4.4202411327 -0.6358586561 0 4.1507889633 2.8344582732 -0.9691429459 0 -1.1834093287 -0.7068715708 2.8351768552 0 -3.4835046439 0.4038038199 -1.4076767564 0 1.8946763863 -3.2637315 0.1216419799 0 2.9683898481 3.7463833546 -2.9945609823 0 2.15662575 2.2829618334 -2.4265541411 0 1.4651048915 3.8704419581 -2.0693236658 0 3.9249611601 0.1517374399 1.5770163445 0 -3.4713309967 0.2366395112 2.8821156361 0 4.5680564283 -3.8181760163 0.4207101208 Gaussian 16 13-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 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 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/water/CONF302/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum triflumizole_E CONF302 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 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 2141.4543307270 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 -0.0397101591 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.180950 0.000000 6.097894 2.170832 0.000000 6.097319 2.169030 2.172911 0.000000 7.493890 5.258511 3.198847 4.914063 0.000000 8.119073 5.795940 3.925056 4.352791 2.868438 0.000000 5.955258 4.228031 2.964930 2.932355 3.413137 2.293709 0.000000 10.328598 7.746540 5.769992 6.224843 4.161578 2.226165 4.499590 0.000000 6.754164 4.874163 3.123881 3.750189 2.374665 1.408514 1.272663 3.583212 0.000000 6.657230 5.232373 3.396787 4.692111 1.418986 2.474235 2.490152 4.210616 1.511447 0.000000 7.908832 6.123448 4.225805 6.150443 1.438084 4.193066 4.696037 5.175896 3.686120 2.374115 0.000000 4.552824 3.676993 2.981883 3.003561 3.914040 3.613838 1.404405 5.836473 2.339404 2.913981 4.960136 0.000000 8.911165 6.467231 4.604781 6.662965 2.401472 5.059762 5.751060 5.712492 4.769060 3.689864 1.517992 6.072600 0.000000 4.021488 2.377831 2.380573 2.381624 4.353268 4.533968 2.448778 6.732283 3.313439 3.717866 5.308841 1.406972 6.184262 0.000000 4.022232 4.789783 4.292686 4.309668 4.694467 4.431066 2.428788 6.565731 3.169228 3.453121 5.523202 1.399150 6.814621 2.412954 0.000000 2.723968 2.707843 3.452990 3.450061 5.388318 5.860085 3.722117 8.071920 4.568005 4.730382 6.113118 2.434428 6.987888 1.394660 2.788500 0.000000 8.771115 6.094454 4.455433 4.279184 4.126600 1.394028 2.829647 2.263311 2.501750 3.807848 5.493689 4.230220 6.200899 5.052176 5.122542 6.419483 0.000000 8.490679 5.518744 3.929432 6.062465 2.972452 5.540446 5.836459 6.465330 5.103645 4.235440 2.546147 5.994627 1.530494 5.757788 6.900214 6.464337 6.531062 0.000000 9.215956 6.921367 4.890788 5.614164 2.970870 1.380717 3.597360 1.308526 2.497317 2.919698 4.013501 4.826717 4.757151 5.749047 5.514399 7.036820 2.222781 5.545646 0.000000 5.220234 1.351889 1.360216 1.358962 4.278912 4.493863 2.888540 6.515515 3.560969 4.088687 5.328857 2.520528 5.874514 1.503107 3.794832 2.501675 4.826587 5.201542 5.672868 0.000000 2.731957 4.967380 4.970977 4.981999 5.666812 5.776601 3.705254 7.928847 4.460822 4.522701 6.300187 2.427478 7.552672 2.789750 1.389249 2.420972 6.470587 7.502862 6.842060 4.292798 0.000000 1.763469 4.095063 4.617271 4.620516 5.953630 6.366428 4.191973 8.581520 5.015632 5.053651 6.554931 2.789362 7.619567 2.399603 2.397738 1.387302 7.010238 7.294485 7.493492 3.773832 1.390711 0.000000 10.080022 7.288902 5.530757 5.506548 4.722009 2.192983 4.124793 1.392399 3.564040 4.618252 5.953988 5.527887 6.509320 6.362898 6.355618 7.736218 1.358988 7.005967 2.150909 6.061679 7.725528 8.316677 0.000000 7.208551 6.300355 4.493495 5.680424 2.085388 2.767738 3.168153 4.128759 2.141046 1.099050 2.623022 3.633169 4.051325 4.625477 3.836327 5.553877 4.134998 4.903732 2.844010 5.138268 4.911954 5.661063 4.748630 0.000000 5.659998 4.803349 3.289966 4.622988 2.077712 3.386788 2.633175 5.273742 2.138561 1.093109 2.680881 2.481173 4.020523 3.139219 2.844687 3.919329 4.622648 4.348400 3.994231 3.779913 3.686178 4.136388 5.574505 1.772956 0.000000 8.503584 7.092937 5.158499 6.946807 2.073227 4.338913 5.122101 5.018794 4.000371 2.660453 1.097709 5.483727 2.171303 6.046470 5.868686 6.859909 5.681318 3.499079 3.886754 6.203244 6.702416 7.146103 5.982418 2.436485 3.112925 0.000000 7.117452 5.871223 4.240172 6.197611 2.076336 4.802912 4.809812 6.070264 3.999124 2.578775 1.098526 4.755858 2.164945 4.988661 5.169265 5.571138 6.121700 2.774799 4.838601 5.193058 5.734380 5.908764 6.746690 2.883359 2.413214 1.779389 0.000000 9.441174 7.350430 5.594196 7.689627 3.330514 6.013738 6.695925 6.547722 5.698594 4.481939 2.120265 6.930035 1.095141 7.045813 7.544919 7.732086 7.200802 2.165375 5.602839 6.827245 8.190863 8.266986 7.451185 4.675510 4.717490 2.431984 2.502036 0.000000 9.712436 6.931381 4.934511 6.849311 2.627838 4.827190 5.923953 5.080642 4.849898 3.985176 2.139478 6.476907 1.095478 6.682792 7.298285 7.633039 5.854282 2.170018 4.311089 6.253630 8.177754 8.316528 5.954218 4.273161 4.560382 2.497728 3.060247 1.758320 0.000000 4.878625 5.759551 5.011220 5.031979 4.845658 4.251153 2.641306 6.219158 3.162772 3.468967 5.657237 2.143833 7.047303 3.392346 1.082959 3.871450 4.956519 7.350415 5.208742 4.661459 2.146771 3.382249 6.080092 3.553240 3.073783 5.805769 5.405557 7.744225 7.447653 0.000000 2.860632 2.341924 3.688345 3.679488 5.994228 6.652374 4.598107 8.827608 5.409466 5.532759 6.648341 3.414407 7.343677 2.152998 3.869405 1.080917 7.158382 6.611025 7.818840 2.703126 3.399502 2.148006 8.463303 6.424595 4.727947 7.490966 6.072085 8.065601 8.023891 4.952358 0.000000 8.355801 5.624212 4.305329 3.622181 4.702935 2.163871 2.634205 3.321603 2.806867 4.274250 6.124249 3.938322 6.844373 4.647395 4.886617 5.986807 1.075184 6.982631 3.246848 4.393773 6.170202 6.622386 2.231131 4.739831 4.901935 6.429845 6.628397 7.879929 6.593009 4.834813 6.686887 0.000000 9.419920 6.183819 4.726981 6.794414 3.958908 6.385982 6.813498 7.087555 6.079015 5.279335 3.491696 7.015012 2.176156 6.702173 7.966217 7.387968 7.282215 1.093463 6.296493 6.004050 8.554574 8.279724 7.644245 5.916325 5.438356 4.327329 3.775625 2.503476 2.516345 8.429399 7.437606 7.746308 0.000000 8.146106 4.680642 3.002776 5.072537 2.692660 4.894734 5.116517 5.945749 4.490856 3.912864 2.831928 5.356092 2.180781 5.057805 6.413259 5.889755 5.750361 1.093072 5.079846 4.321044 7.090714 6.847088 6.302853 4.743593 4.084434 3.849827 3.143535 3.081368 2.530787 6.912362 6.031618 6.109642 1.767256 0.000000 7.805038 5.280988 3.993228 6.158583 3.369713 6.059650 5.982100 7.234479 5.384443 4.401503 2.800916 5.882368 2.175135 5.518071 6.675292 6.005765 7.111233 1.094971 6.205771 5.112234 7.087701 6.771175 7.728812 5.090989 4.240036 3.790755 2.580552 2.523800 3.081649 7.212527 6.078165 7.475379 1.769554 1.768024 0.000000 9.241501 7.237643 5.145865 6.200069 2.577046 2.160217 4.057174 2.124654 2.818711 2.651855 3.298387 5.096798 4.110399 6.012770 5.657442 7.206553 3.253290 5.129310 1.076442 6.036286 6.908735 7.581970 3.200376 2.330159 3.728272 2.965015 4.167360 4.829654 3.705525 5.330631 7.991076 4.231501 5.893711 4.868029 5.759814 0.000000 2.875995 6.020402 6.024094 6.037126 6.434807 6.522103 4.574467 8.594952 5.249249 5.217060 6.952700 3.406619 8.277459 3.872282 2.147929 3.401533 7.239620 8.333715 7.506660 5.375318 1.082533 2.154063 8.446054 5.420058 4.384528 7.235305 6.337666 8.833799 8.926229 2.475278 4.293065 6.976163 9.398065 8.002706 7.879700 7.511034 0.000000 10.949388 7.995509 6.350843 6.102749 5.755169 3.248212 5.017549 2.161696 4.586536 5.690712 6.977324 6.417331 7.438241 7.203907 7.254000 8.579606 2.191856 7.889240 3.173764 6.817821 8.616917 9.191234 1.078309 5.818967 6.632570 7.001892 7.795015 8.378395 6.809064 6.970597 9.273389 2.746600 8.452548 7.151629 8.656987 4.184594 9.334441 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3180241 0.1444213 0.1316760 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= 1.58D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.99D-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= 623 623 623 623 623 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20704741881 -1580.20704741878 0.000000000032 -1580.20704742 2 1.574845845521e+03 -7.999160991777e+03 2.702683151998e+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 4.0865 303.40 0.0390 0.000 89 90 0.68099 89 91 0.11360 -1580.05687107 2 Singlet-A 4.4507 278.57 0.0727 0.000 88 90 0.68713 3 Singlet-A 4.6937 264.15 0.0467 0.000 85 92 0.19432 89 91 0.64867 4 Singlet-A 4.9888 248.53 0.0062 0.000 87 90 0.67145 87 91 0.12863 88 91 0.12251 5 Singlet-A 5.0686 244.61 0.0274 0.000 87 90 -0.13463 88 91 0.67738 6 Singlet-A 5.2019 238.35 0.4931 0.000 85 90 0.13639 86 90 0.33724 89 92 0.57987 7 Singlet-A 5.3924 229.92 0.0005 0.000 88 92 0.69869 8 Singlet-A 5.4464 227.64 0.0828 0.000 84 90 0.48492 84 91 0.16508 85 90 -0.34972 86 90 0.29412 9 Singlet-A 5.4716 226.60 0.1590 0.000 84 90 0.39304 84 91 0.12041 85 90 0.53791 85 91 0.10741 10 Singlet-A 5.5766 222.33 0.0081 0.000 84 90 -0.21688 85 90 0.17582 85 91 0.25445 86 90 0.49019 89 92 -0.28288 PT34922.200S Mon Dec 13 09:57:26 2021 GINC-DEPAZ15 PAULAPLA 13-Dec-2021 0 Electronic spectrum triflumizole_E CONF302 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2070474 RMSD=4.088e-09 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.2370981993 1.0431870866 0.7601136134 0 -1.7695531756 -0.2256473562 -2.8742267753 0 0.1556692526 0.1007405023 -1.9258058344 0 -0.6831807194 -1.9011486239 -2.0273618214 0 2.2199924556 1.4279359905 0.1259605761 0 2.5271055509 -1.329006571 0.8559526925 0 0.2397407723 -1.2943915812 0.6890264677 0 4.6945833271 -1.7715434433 1.104973051 0 1.3058869673 -0.6278295804 0.8857446146 0 1.4067280579 0.8586792852 1.1398980534 0 2.4553062252 2.8310434775 0.3357302652 0 -1.02522998 -0.6843631505 0.6973055091 0 3.2074172987 3.3810659341 -0.8626458117 0 -1.6921469521 -0.3752039119 -0.5023664939 0 -1.6891153298 -0.4635659968 1.9089673035 0 -2.9809006222 0.1575374448 -0.4829472468 0 2.7108121053 -2.655120849 0.4673831082 0 2.4038531123 3.3147085266 -2.1635271513 0 3.7691405344 -0.8547366707 1.2285083443 0 -1.0070213878 -0.5974652893 -1.8216587306 0 -2.9738756929 0.0643165391 1.9362191071 0 -3.6070979635 0.370606192 0.7365139863 0 4.0380372016 -2.9014631518 0.6243446362 0 1.8388164323 1.0261813221 2.1364686864 0 0.4051837687 1.2964898104 1.1289944744 0 3.0321886603 2.9613786922 1.2604920185 0 1.4914139842 3.3438926145 0.4567998099 0 3.4682184458 4.4202411327 -0.6358586561 0 4.1507889633 2.8344582732 -0.9691429459 0 -1.1834093287 -0.7068715708 2.8351768552 0 -3.4835046439 0.4038038199 -1.4076767564 0 1.8946763863 -3.2637315 0.1216419799 0 2.9683898481 3.7463833546 -2.9945609823 0 2.15662575 2.2829618334 -2.4265541411 0 1.4651048915 3.8704419581 -2.0693236658 0 3.9249611601 0.1517374399 1.5770163445 0 -3.4713309967 0.2366395112 2.8821156361 0 4.5680564283 -3.8181760163 0.4207101208 Gaussian 16 13-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 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 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/water/CONF302/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point triflumizole_E CONF302 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 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 2141.4543307270 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 -0.0397101591 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.180950 0.000000 6.097894 2.170832 0.000000 6.097319 2.169030 2.172911 0.000000 7.493890 5.258511 3.198847 4.914063 0.000000 8.119073 5.795940 3.925056 4.352791 2.868438 0.000000 5.955258 4.228031 2.964930 2.932355 3.413137 2.293709 0.000000 10.328598 7.746540 5.769992 6.224843 4.161578 2.226165 4.499590 0.000000 6.754164 4.874163 3.123881 3.750189 2.374665 1.408514 1.272663 3.583212 0.000000 6.657230 5.232373 3.396787 4.692111 1.418986 2.474235 2.490152 4.210616 1.511447 0.000000 7.908832 6.123448 4.225805 6.150443 1.438084 4.193066 4.696037 5.175896 3.686120 2.374115 0.000000 4.552824 3.676993 2.981883 3.003561 3.914040 3.613838 1.404405 5.836473 2.339404 2.913981 4.960136 0.000000 8.911165 6.467231 4.604781 6.662965 2.401472 5.059762 5.751060 5.712492 4.769060 3.689864 1.517992 6.072600 0.000000 4.021488 2.377831 2.380573 2.381624 4.353268 4.533968 2.448778 6.732283 3.313439 3.717866 5.308841 1.406972 6.184262 0.000000 4.022232 4.789783 4.292686 4.309668 4.694467 4.431066 2.428788 6.565731 3.169228 3.453121 5.523202 1.399150 6.814621 2.412954 0.000000 2.723968 2.707843 3.452990 3.450061 5.388318 5.860085 3.722117 8.071920 4.568005 4.730382 6.113118 2.434428 6.987888 1.394660 2.788500 0.000000 8.771115 6.094454 4.455433 4.279184 4.126600 1.394028 2.829647 2.263311 2.501750 3.807848 5.493689 4.230220 6.200899 5.052176 5.122542 6.419483 0.000000 8.490679 5.518744 3.929432 6.062465 2.972452 5.540446 5.836459 6.465330 5.103645 4.235440 2.546147 5.994627 1.530494 5.757788 6.900214 6.464337 6.531062 0.000000 9.215956 6.921367 4.890788 5.614164 2.970870 1.380717 3.597360 1.308526 2.497317 2.919698 4.013501 4.826717 4.757151 5.749047 5.514399 7.036820 2.222781 5.545646 0.000000 5.220234 1.351889 1.360216 1.358962 4.278912 4.493863 2.888540 6.515515 3.560969 4.088687 5.328857 2.520528 5.874514 1.503107 3.794832 2.501675 4.826587 5.201542 5.672868 0.000000 2.731957 4.967380 4.970977 4.981999 5.666812 5.776601 3.705254 7.928847 4.460822 4.522701 6.300187 2.427478 7.552672 2.789750 1.389249 2.420972 6.470587 7.502862 6.842060 4.292798 0.000000 1.763469 4.095063 4.617271 4.620516 5.953630 6.366428 4.191973 8.581520 5.015632 5.053651 6.554931 2.789362 7.619567 2.399603 2.397738 1.387302 7.010238 7.294485 7.493492 3.773832 1.390711 0.000000 10.080022 7.288902 5.530757 5.506548 4.722009 2.192983 4.124793 1.392399 3.564040 4.618252 5.953988 5.527887 6.509320 6.362898 6.355618 7.736218 1.358988 7.005967 2.150909 6.061679 7.725528 8.316677 0.000000 7.208551 6.300355 4.493495 5.680424 2.085388 2.767738 3.168153 4.128759 2.141046 1.099050 2.623022 3.633169 4.051325 4.625477 3.836327 5.553877 4.134998 4.903732 2.844010 5.138268 4.911954 5.661063 4.748630 0.000000 5.659998 4.803349 3.289966 4.622988 2.077712 3.386788 2.633175 5.273742 2.138561 1.093109 2.680881 2.481173 4.020523 3.139219 2.844687 3.919329 4.622648 4.348400 3.994231 3.779913 3.686178 4.136388 5.574505 1.772956 0.000000 8.503584 7.092937 5.158499 6.946807 2.073227 4.338913 5.122101 5.018794 4.000371 2.660453 1.097709 5.483727 2.171303 6.046470 5.868686 6.859909 5.681318 3.499079 3.886754 6.203244 6.702416 7.146103 5.982418 2.436485 3.112925 0.000000 7.117452 5.871223 4.240172 6.197611 2.076336 4.802912 4.809812 6.070264 3.999124 2.578775 1.098526 4.755858 2.164945 4.988661 5.169265 5.571138 6.121700 2.774799 4.838601 5.193058 5.734380 5.908764 6.746690 2.883359 2.413214 1.779389 0.000000 9.441174 7.350430 5.594196 7.689627 3.330514 6.013738 6.695925 6.547722 5.698594 4.481939 2.120265 6.930035 1.095141 7.045813 7.544919 7.732086 7.200802 2.165375 5.602839 6.827245 8.190863 8.266986 7.451185 4.675510 4.717490 2.431984 2.502036 0.000000 9.712436 6.931381 4.934511 6.849311 2.627838 4.827190 5.923953 5.080642 4.849898 3.985176 2.139478 6.476907 1.095478 6.682792 7.298285 7.633039 5.854282 2.170018 4.311089 6.253630 8.177754 8.316528 5.954218 4.273161 4.560382 2.497728 3.060247 1.758320 0.000000 4.878625 5.759551 5.011220 5.031979 4.845658 4.251153 2.641306 6.219158 3.162772 3.468967 5.657237 2.143833 7.047303 3.392346 1.082959 3.871450 4.956519 7.350415 5.208742 4.661459 2.146771 3.382249 6.080092 3.553240 3.073783 5.805769 5.405557 7.744225 7.447653 0.000000 2.860632 2.341924 3.688345 3.679488 5.994228 6.652374 4.598107 8.827608 5.409466 5.532759 6.648341 3.414407 7.343677 2.152998 3.869405 1.080917 7.158382 6.611025 7.818840 2.703126 3.399502 2.148006 8.463303 6.424595 4.727947 7.490966 6.072085 8.065601 8.023891 4.952358 0.000000 8.355801 5.624212 4.305329 3.622181 4.702935 2.163871 2.634205 3.321603 2.806867 4.274250 6.124249 3.938322 6.844373 4.647395 4.886617 5.986807 1.075184 6.982631 3.246848 4.393773 6.170202 6.622386 2.231131 4.739831 4.901935 6.429845 6.628397 7.879929 6.593009 4.834813 6.686887 0.000000 9.419920 6.183819 4.726981 6.794414 3.958908 6.385982 6.813498 7.087555 6.079015 5.279335 3.491696 7.015012 2.176156 6.702173 7.966217 7.387968 7.282215 1.093463 6.296493 6.004050 8.554574 8.279724 7.644245 5.916325 5.438356 4.327329 3.775625 2.503476 2.516345 8.429399 7.437606 7.746308 0.000000 8.146106 4.680642 3.002776 5.072537 2.692660 4.894734 5.116517 5.945749 4.490856 3.912864 2.831928 5.356092 2.180781 5.057805 6.413259 5.889755 5.750361 1.093072 5.079846 4.321044 7.090714 6.847088 6.302853 4.743593 4.084434 3.849827 3.143535 3.081368 2.530787 6.912362 6.031618 6.109642 1.767256 0.000000 7.805038 5.280988 3.993228 6.158583 3.369713 6.059650 5.982100 7.234479 5.384443 4.401503 2.800916 5.882368 2.175135 5.518071 6.675292 6.005765 7.111233 1.094971 6.205771 5.112234 7.087701 6.771175 7.728812 5.090989 4.240036 3.790755 2.580552 2.523800 3.081649 7.212527 6.078165 7.475379 1.769554 1.768024 0.000000 9.241501 7.237643 5.145865 6.200069 2.577046 2.160217 4.057174 2.124654 2.818711 2.651855 3.298387 5.096798 4.110399 6.012770 5.657442 7.206553 3.253290 5.129310 1.076442 6.036286 6.908735 7.581970 3.200376 2.330159 3.728272 2.965015 4.167360 4.829654 3.705525 5.330631 7.991076 4.231501 5.893711 4.868029 5.759814 0.000000 2.875995 6.020402 6.024094 6.037126 6.434807 6.522103 4.574467 8.594952 5.249249 5.217060 6.952700 3.406619 8.277459 3.872282 2.147929 3.401533 7.239620 8.333715 7.506660 5.375318 1.082533 2.154063 8.446054 5.420058 4.384528 7.235305 6.337666 8.833799 8.926229 2.475278 4.293065 6.976163 9.398065 8.002706 7.879700 7.511034 0.000000 10.949388 7.995509 6.350843 6.102749 5.755169 3.248212 5.017549 2.161696 4.586536 5.690712 6.977324 6.417331 7.438241 7.203907 7.254000 8.579606 2.191856 7.889240 3.173764 6.817821 8.616917 9.191234 1.078309 5.818967 6.632570 7.001892 7.795015 8.378395 6.809064 6.970597 9.273389 2.746600 8.452548 7.151629 8.656987 4.184594 9.334441 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3180241 0.1444213 0.1316760 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= 1.06D-06 NBF= 1040 NBsUse= 1037 1.00D-06 EigRej= 8.55D-07 NBFU= 1037 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= 1162 1162 1162 1162 1162 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21126848323 -1580.24901538600 -0.037746902771 -1580.28693616471 -0.037920778704 -1580.28748537832 -0.000549213612 -1580.28752512925 -0.000039750936 -1580.28752836673 -0.000003237476 -1580.28752952617 -0.000001159437 -1580.28752956272 -0.000000036554 -1580.28752956947 -0.000000006745 -1580.28752956971 -0.000000000242 -1580.28752956995 -0.000000000246 -1580.28752956986 0.000000000095 -1580.28752957003 -0.000000000176 -1580.28752957 13 1.574462673815e+03 -7.999302371015e+03 2.703127220790e+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. PT38160.300S Mon Dec 13 10:24:11 2021 GINC-DEPAZ15 PAULAPLA 13-Dec-2021 0 Single Point triflumizole_E CONF302 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2875296 RMSD=1.513e-09 Dipole=-0.8558721,1.6717228,1.8290093 Quadrupole=-17.3992886,9.696809,7.7024796,9.8210137,-2.8378301,2.9067646 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.2370981993 1.0431870866 0.7601136134 0 -1.7695531756 -0.2256473562 -2.8742267753 0 0.1556692526 0.1007405023 -1.9258058344 0 -0.6831807194 -1.9011486239 -2.0273618214 0 2.2199924556 1.4279359905 0.1259605761 0 2.5271055509 -1.329006571 0.8559526925 0 0.2397407723 -1.2943915812 0.6890264677 0 4.6945833271 -1.7715434433 1.104973051 0 1.3058869673 -0.6278295804 0.8857446146 0 1.4067280579 0.8586792852 1.1398980534 0 2.4553062252 2.8310434775 0.3357302652 0 -1.02522998 -0.6843631505 0.6973055091 0 3.2074172987 3.3810659341 -0.8626458117 0 -1.6921469521 -0.3752039119 -0.5023664939 0 -1.6891153298 -0.4635659968 1.9089673035 0 -2.9809006222 0.1575374448 -0.4829472468 0 2.7108121053 -2.655120849 0.4673831082 0 2.4038531123 3.3147085266 -2.1635271513 0 3.7691405344 -0.8547366707 1.2285083443 0 -1.0070213878 -0.5974652893 -1.8216587306 0 -2.9738756929 0.0643165391 1.9362191071 0 -3.6070979635 0.370606192 0.7365139863 0 4.0380372016 -2.9014631518 0.6243446362 0 1.8388164323 1.0261813221 2.1364686864 0 0.4051837687 1.2964898104 1.1289944744 0 3.0321886603 2.9613786922 1.2604920185 0 1.4914139842 3.3438926145 0.4567998099 0 3.4682184458 4.4202411327 -0.6358586561 0 4.1507889633 2.8344582732 -0.9691429459 0 -1.1834093287 -0.7068715708 2.8351768552 0 -3.4835046439 0.4038038199 -1.4076767564 0 1.8946763863 -3.2637315 0.1216419799 0 2.9683898481 3.7463833546 -2.9945609823 0 2.15662575 2.2829618334 -2.4265541411 0 1.4651048915 3.8704419581 -2.0693236658 0 3.9249611601 0.1517374399 1.5770163445 0 -3.4713309967 0.2366395112 2.8821156361 0 4.5680564283 -3.8181760163 0.4207101208