Gaussian 16 GINC-DEPAZ12 PAULAPLA Optimization triflumizole_E CONF55 water EM64L-G16RevC.01 12-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-2950815/Gau-2208.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2950815/" chk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/water/CONF55/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 CONF55 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 1.7292 1.3431 1.3345 1.3373 1.3997 1.4181 1.3951 1.3813 1.3694 1.2651 1.3921 1.296 1.3766 1.5146 1.0928 1.0947 1.5127 1.0981 1.0992 1.3995 1.3924 1.5207 1.0927 1.0926 1.3883 1.4973 1.3826 1.0818 1.383 1.0807 1.3527 1.0748 1.0911 1.0895 1.0911 1.0762 1.3846 1.0812 1.0778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 113.7157 125.9888 127.5191 106.4714 122.2625 105.5756 117.1588 116.0724 126.7662 112.4981 107.6081 111.5845 109.0591 109.0056 106.8963 109.1299 109.9803 110.8283 110.2566 109.5064 107.1233 121.2318 119.9088 118.7025 111.172 109.4468 109.4002 109.8557 109.7625 107.1135 120.4312 119.6086 119.96 121.07 119.4428 119.4858 119.5952 120.8429 119.5619 105.4067 122.5486 132.0419 111.5435 110.9483 111.4713 107.4914 107.6805 107.5054 111.8089 123.3472 124.8321 106.6174 106.7017 111.8138 106.9019 112.2941 112.1329 119.3621 119.7979 120.84 119.3954 119.7678 120.8367 110.7346 121.6776 127.5878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 69.6104 -170.2396 -53.2725 176.9297 55.8623 -62.4 10.4619 -170.0858 -167.6587 11.7936 -178.6316 1.901 -0.1859 -179.6533 178.2551 -0.546 -0.1593 -178.9603 -177.0411 3.5729 -98.7086 85.904 0.4278 179.2076 -0.5525 179.4812 53.4496 -65.8583 177.7681 -127.1586 113.5334 -2.8402 179.5858 -58.8789 58.1984 -59.5154 62.0199 179.0973 58.1097 179.645 -63.2776 -175.7793 4.3444 -0.3376 179.7861 176.0387 -3.5289 0.5351 -179.0325 59.9615 179.7727 -60.4465 -61.3347 58.4765 178.2573 -178.8633 -59.0521 60.7287 0.1442 -179.7929 -179.9799 0.083 57.4698 177.2734 -62.3301 -122.4071 -2.6035 117.793 -0.5329 179.5056 179.0345 -0.927 179.9707 -0.139 -0.0914 179.7989 0.4545 -179.5817 179.8499 -0.1862 -179.7799 0.3303 0.1812 -179.7087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2143.6374599712 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 604 RedAO= T EigKep= 1.27D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 9.15D-07 NBFU= 602 Berny optimization. local minimum Step number 17 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00214 0.00328 0.00513 0.00789 0.00926 0.01292 0.01640 0.01688 0.01792 0.01929 0.02116 0.02243 0.02250 0.02275 0.02291 0.02299 0.02304 0.02307 0.02346 0.02453 0.02491 0.02537 0.03809 0.04064 0.04338 0.04997 0.05355 0.05460 0.05579 0.05610 0.05920 0.06564 0.07091 0.08178 0.10554 0.10930 0.11157 0.11941 0.12086 0.13715 0.14366 0.15538 0.15869 0.15993 0.15998 0.16000 0.16001 0.16013 0.16035 0.16088 0.19829 0.21850 0.21885 0.22041 0.22333 0.22894 0.23376 0.24072 0.24562 0.24842 0.24939 0.24998 0.25001 0.25015 0.25059 0.27128 0.29259 0.29624 0.30481 0.31194 0.31517 0.32135 0.33763 0.33832 0.34124 0.34387 0.34508 0.34533 0.34629 0.34686 0.34764 0.34990 0.35437 0.35849 0.35913 0.36129 0.36305 0.36704 0.36990 0.39389 0.43401 0.44317 0.44643 0.45253 0.46454 0.47034 0.47524 0.47927 0.48226 0.48857 0.50100 0.50749 0.53491 0.54229 0.57077 0.57546 0.66167 0.86903 -4.41010581e-10 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 3.33283 2.57419 2.55293 2.56742 2.68113 2.72441 2.66151 2.63439 2.60903 2.40511 2.65595 2.47308 2.63078 2.87621 2.06262 2.06502 2.86616 2.07337 2.07433 2.65802 2.64391 2.89181 2.06910 2.06905 2.63609 2.83929 2.62448 2.04543 2.62106 2.04278 2.56818 2.03187 2.06827 2.06531 2.06824 2.03378 2.62876 2.04566 2.03777 1.97872 2.20677 2.21858 1.85781 2.12527 1.84173 2.05101 2.02146 2.21071 1.96478 1.87081 1.93847 1.90256 1.89725 1.88817 1.89531 1.90349 1.91385 1.93824 1.92880 1.88400 2.12170 2.08836 2.07025 1.94451 1.90073 1.90020 1.92218 1.92248 1.87209 2.10703 2.09216 2.08385 2.11180 2.07599 2.09536 2.07954 2.10023 2.10340 1.84336 2.12755 2.31224 1.93971 1.93541 1.94010 1.88214 1.88198 1.88205 1.95007 2.14095 2.19215 1.85548 1.84976 1.95954 1.85681 1.96892 1.96448 2.08135 2.09680 2.10504 2.08083 2.08603 2.11632 1.93180 2.12164 2.22975 1.20786 -2.98344 -0.92424 3.09788 0.98345 -1.07615 0.17150 -2.97144 -2.96106 0.17919 -3.13454 0.01531 -0.00046 -3.13379 3.13122 -0.00359 -0.00280 -3.13761 -3.08383 0.05927 -1.67540 1.54882 0.00474 3.13931 -0.00505 3.13350 1.00433 -1.06909 -3.12364 -2.13876 2.07101 0.01646 -3.13774 -1.01414 1.02182 -1.04483 1.07878 3.11473 1.04554 -3.11404 -1.07809 -3.07099 0.08931 -0.01120 -3.13409 3.07473 -0.07605 0.01333 -3.13745 1.04798 3.14134 -1.04833 -1.06314 1.03023 3.12375 -3.12457 -1.03120 1.06232 0.00474 -3.13123 3.12772 -0.00825 1.00916 3.10530 -1.07641 -2.11399 -0.01784 2.08363 -0.00895 3.13039 -3.14125 -0.00191 -3.14117 -0.00015 -0.00521 3.13581 0.00336 -3.13496 3.13544 -0.00288 -3.13995 0.00221 0.00390 -3.13711 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 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-0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00008 -0.00008 -0.00008 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00002 0.00001 0.00003 0.00001 0.00001 0.00002 -0.00005 -0.00005 -0.00005 -0.00006 -0.00006 -0.00005 -0.00005 -0.00005 -0.00005 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 3.33283 2.57418 2.55292 2.56742 2.68112 2.72443 2.66151 2.63439 2.60904 2.40511 2.65595 2.47309 2.63078 2.87621 2.06262 2.06502 2.86615 2.07336 2.07433 2.65802 2.64391 2.89181 2.06910 2.06905 2.63609 2.83931 2.62448 2.04543 2.62105 2.04279 2.56818 2.03187 2.06827 2.06532 2.06824 2.03378 2.62876 2.04566 2.03777 1.97871 2.20677 2.21857 1.85781 2.12526 1.84173 2.05100 2.02146 2.21072 1.96478 1.87081 1.93847 1.90256 1.89724 1.88816 1.89531 1.90349 1.91384 1.93824 1.92880 1.88400 2.12170 2.08836 2.07025 1.94450 1.90074 1.90020 1.92218 1.92248 1.87209 2.10703 2.09216 2.08385 2.11180 2.07598 2.09536 2.07955 2.10023 2.10340 1.84336 2.12755 2.31224 1.93971 1.93541 1.94009 1.88214 1.88198 1.88206 1.95007 2.14094 2.19215 1.85548 1.84976 1.95954 1.85681 1.96893 1.96447 2.08135 2.09680 2.10504 2.08083 2.08603 2.11632 1.93180 2.12163 2.22974 1.20785 -2.98344 -0.92425 3.09779 0.98337 -1.07623 0.17149 -2.97146 -2.96108 0.17916 -3.13455 0.01531 -0.00046 -3.13379 3.13123 -0.00359 -0.00279 -3.13761 -3.08385 0.05926 -1.67540 1.54883 0.00474 3.13932 -0.00505 3.13350 1.00434 -1.06907 -3.12362 -2.13874 2.07102 0.01648 -3.13779 -1.01419 1.02177 -1.04488 1.07872 3.11468 1.04549 -3.11409 -1.07814 -3.07099 0.08930 -0.01120 -3.13410 3.07473 -0.07606 0.01334 -3.13745 1.04794 3.14131 -1.04836 -1.06317 1.03020 3.12372 -3.12460 -1.03123 1.06228 0.00474 -3.13123 3.12772 -0.00825 1.00915 3.10530 -1.07641 -2.11400 -0.01784 2.08363 -0.00895 3.13039 -3.14125 -0.00191 -3.14117 -0.00015 -0.00521 3.13581 0.00337 -3.13495 3.13544 -0.00288 -3.13996 0.00221 0.00390 -3.13712 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000317 0.000061 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.080877e-10 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 1.7637 1.3622 1.351 1.3586 1.4188 1.4417 1.4084 1.3941 1.3806 1.2727 1.4055 1.3087 1.3921 1.522 1.0915 1.0928 1.5167 1.0972 1.0977 1.4066 1.3991 1.5303 1.0949 1.0949 1.395 1.5025 1.3888 1.0824 1.387 1.081 1.359 1.0752 1.0945 1.0929 1.0945 1.0762 1.3911 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 38 113.3721 126.4385 127.1151 106.4448 121.7688 105.5235 117.514 115.8214 126.6646 112.5733 107.1893 111.066 109.0087 108.7042 108.1843 108.5934 109.0622 109.6554 111.0528 110.5119 107.9454 121.5642 119.6542 118.6165 111.4119 108.9041 108.8734 110.1326 110.1501 107.2626 120.7241 119.8717 119.3956 120.9975 118.9452 120.0552 119.1491 120.3343 120.5158 105.6165 121.8995 132.4819 111.1373 110.8909 111.1593 107.8388 107.8297 107.8338 111.7305 122.6675 125.6007 106.311 105.9833 112.2735 106.3872 112.8111 112.5563 119.2526 120.1377 120.6097 119.2229 119.5209 121.2563 110.6838 121.5608 127.7551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 69.2051 -170.9386 -52.9551 177.4952 56.3477 -61.659 9.8264 -170.2509 -169.656 10.2667 -179.5961 0.8774 -0.0264 -179.5529 179.4056 -0.2059 -0.1602 -179.7718 -176.6907 3.3961 -95.9936 88.7409 0.2716 179.8694 -0.2896 179.5365 57.5437 -61.2541 -178.9716 -122.5418 118.6604 0.9429 -179.7792 -58.1057 58.5459 -59.8641 61.8094 178.461 59.9049 -178.4216 -61.77 -175.9546 5.1168 -0.6415 -179.5701 176.1689 -4.3576 0.764 -179.7624 60.0445 179.9858 -60.0647 -60.9132 59.0281 178.9776 -179.0246 -59.0833 60.8662 0.2714 -179.4064 179.2051 -0.4728 57.8203 177.9208 -61.6739 -121.1225 -1.0221 119.3832 -0.5128 179.3581 -179.9805 -0.1097 -179.9757 -0.0086 -0.2985 179.6686 0.1928 -179.6198 179.6477 -0.1648 -179.9061 0.1269 0.2236 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0412124713 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 6.061186 0.000000 5.150292 2.147045 0.000000 6.022528 2.150440 2.146353 0.000000 7.478027 4.616413 6.463292 5.921611 0.000000 8.049334 3.879581 5.750225 4.348976 2.899302 0.000000 5.899256 2.907168 4.186525 2.919972 3.487692 2.271120 0.000000 10.248678 5.567228 7.542535 6.072095 4.151799 2.207553 4.454369 0.000000 6.704948 3.031614 4.793241 3.710445 2.423952 1.395115 1.265074 3.553359 0.000000 6.631905 3.227557 5.073392 4.597464 1.399687 2.469360 2.487601 4.196389 1.514598 0.000000 7.149430 5.456494 7.061410 6.453177 1.418067 3.545306 3.708843 4.921174 2.979638 2.359374 0.000000 4.509437 2.937366 3.642772 2.977460 3.977924 3.583417 1.392072 5.787060 2.327745 2.915901 4.000405 0.000000 8.395164 6.870274 8.541758 7.927259 2.388536 4.603618 5.152637 5.458511 4.341862 3.671052 1.512695 5.501208 0.000000 3.984455 2.353781 2.353485 2.353510 4.914825 4.506578 2.432463 6.632245 3.281026 3.660405 5.148208 1.399527 6.655590 0.000000 3.981928 4.246931 4.754496 4.273528 4.205430 4.388655 2.410298 6.562747 3.169115 3.509398 3.759959 1.392380 5.148237 2.401904 0.000000 2.692676 3.441449 2.697655 3.410397 5.841215 5.825422 3.697269 7.977768 4.535390 4.685074 5.909877 2.419587 7.367627 1.388327 2.771541 0.000000 8.659463 4.677820 6.307007 4.537785 4.161629 1.381318 2.791782 2.245771 2.473705 3.787738 4.552436 4.174584 5.509776 5.110826 4.937528 6.440142 0.000000 8.497492 7.926944 9.403835 8.752067 3.740272 5.647476 5.891423 6.582868 5.329122 4.859255 2.502515 6.083258 1.520743 7.313209 5.407232 7.868733 6.345733 0.000000 9.162253 4.586094 6.633863 5.389838 2.963597 1.369361 3.565364 1.295970 2.479613 2.918446 3.888025 4.795581 4.612635 5.626690 5.574312 6.932149 2.203593 5.846224 0.000000 5.187093 1.343055 1.334495 1.337266 5.357479 4.467544 2.864828 6.350594 3.505550 3.973998 5.921323 2.504263 7.412752 1.497318 3.775041 2.499133 5.021376 8.273514 5.438411 0.000000 2.699082 4.934587 4.938666 4.938012 5.252626 5.730758 3.681044 7.915489 4.451696 4.563954 4.743189 2.416083 6.033488 2.778433 1.382627 2.406855 6.300031 6.130447 6.885128 4.275751 0.000000 1.729241 4.600379 4.080416 4.578609 5.977936 6.329499 4.170281 8.531877 4.998771 5.056821 5.730213 2.780199 7.087930 2.395099 2.388783 1.382964 6.935718 7.340562 7.467847 3.767773 1.384639 0.000000 9.972012 5.608978 7.364113 5.614313 4.735004 2.175039 4.080598 1.376590 3.531951 4.596583 5.250032 5.470019 5.939879 6.361660 6.228549 7.714106 1.352744 6.851422 2.128988 6.128166 7.600701 8.244557 0.000000 7.188705 2.928940 4.943009 4.642074 2.019569 2.784181 3.136803 4.155081 2.137542 1.092772 3.275468 3.606875 4.400078 4.033950 4.410632 5.080355 4.137250 5.722554 2.881864 3.979491 5.380875 5.661152 4.759624 0.000000 5.638558 3.128225 4.639855 4.525429 2.069966 3.377157 2.628883 5.257592 2.138275 1.094679 2.602117 2.485822 3.989391 3.076063 2.914149 3.869915 4.594080 4.992832 3.992384 3.663993 3.739155 4.143182 5.547044 1.757219 0.000000 6.260443 5.411002 6.774385 6.431179 2.069021 4.250950 3.841670 5.865333 3.365310 2.602830 1.098081 3.734918 2.155047 4.777989 3.254419 5.311667 5.273864 2.748449 4.757024 5.740003 3.990726 4.969739 6.124165 3.545108 2.361788 0.000000 7.112670 5.463827 6.994983 6.100891 2.080326 3.119304 3.205809 4.604280 2.677348 2.665257 1.099238 3.656395 2.146400 4.960992 3.379022 5.803877 3.866212 2.726182 3.717816 5.767545 4.520337 5.612473 4.662055 3.678408 2.983368 1.767736 0.000000 8.627195 7.115331 8.796551 8.410680 2.628836 5.247898 5.788448 6.028908 4.905184 3.931311 2.140725 6.030269 1.092652 7.046824 5.716308 7.679784 6.295198 2.152977 5.109055 7.760802 6.473565 7.417246 6.679911 4.482313 4.158356 2.493863 3.050183 0.000000 9.259362 7.138424 8.952171 8.148465 2.622795 4.371662 5.379741 4.800854 4.450423 3.957281 2.140122 5.974679 1.092637 7.161657 5.786044 8.018661 5.168034 2.151784 4.145219 7.767145 6.810996 7.856755 5.365648 4.568640 4.526340 3.055353 2.490981 1.757946 0.000000 4.833003 4.967760 5.725187 5.001973 3.942340 4.213946 2.632394 6.268299 3.186650 3.579077 3.205049 2.142354 4.464674 3.383401 1.081753 3.853229 4.680101 4.553249 5.357488 4.643900 2.134057 3.368111 5.909745 4.609509 3.194997 2.820656 2.636134 5.167910 5.072072 0.000000 2.822374 3.701765 2.354518 3.649659 6.691067 6.630361 4.580412 8.719857 5.379433 5.473035 6.873002 3.403776 8.325529 2.152639 3.852158 1.080716 7.243131 8.878131 7.681821 2.715389 3.380488 2.134313 8.482001 5.706267 4.660479 6.265653 6.824802 8.569202 8.974984 4.933818 0.000000 8.226898 4.789377 6.115245 4.198321 4.760694 2.158863 2.606808 3.301928 2.788498 4.259879 4.938531 3.882136 5.994638 4.819665 4.581174 6.087868 1.074783 6.643499 3.230609 4.838157 5.898229 6.534183 2.220892 4.739588 4.875722 5.517912 4.109221 6.849431 5.772566 4.345218 6.901770 0.000000 7.805496 7.950691 9.245695 8.786967 4.075178 6.154734 6.021626 7.346491 5.599969 5.031857 2.770585 5.960144 2.172929 7.109068 5.111359 7.480345 6.915572 1.091057 6.493500 8.198564 5.609308 6.808804 7.571773 5.931774 4.924819 2.564222 3.088688 2.518147 3.069500 4.327318 8.468521 7.117932 0.000000 9.495950 8.910020 10.443629 9.792180 4.545183 6.490843 6.924778 7.167726 6.293157 5.772018 3.454035 7.162567 2.164338 8.385403 6.494436 8.937119 7.158615 1.089488 6.529343 9.315793 7.185232 8.392845 7.519345 6.554479 5.959780 3.747990 3.729796 2.490519 2.492708 5.632904 9.936261 7.516682 1.758392 0.000000 8.508278 7.975362 9.399460 8.541275 4.072324 5.427912 5.634789 6.374989 5.209405 5.054885 2.773321 5.910575 2.172074 7.229534 5.197618 7.835518 5.908833 1.091111 5.764628 8.209892 6.004845 7.293860 6.440909 5.998910 5.243660 3.118851 2.542431 3.069699 2.511872 4.221228 8.886391 6.091010 1.761828 1.758593 0.000000 9.230753 4.621448 6.749824 5.818240 2.548887 2.157205 4.042120 2.104982 2.818282 2.670057 3.728220 5.091233 4.339103 5.830660 5.836746 7.062436 3.237111 5.729891 1.076186 5.642328 7.062648 7.593974 3.175050 2.385121 3.750877 4.562149 3.868821 4.615814 3.913888 5.672859 7.769983 4.221027 6.342813 6.355103 5.850067 0.000000 2.855470 5.985396 5.992991 5.990758 5.746570 6.467074 4.545190 8.601996 5.240330 5.276072 5.003683 3.391464 6.116217 3.859575 2.136884 3.389267 7.005397 5.955882 7.590667 5.356890 1.081163 2.149654 8.281843 6.164579 4.457465 4.165428 4.786342 6.554732 6.967561 2.452399 4.274913 6.588239 5.303971 6.958313 5.816491 7.755259 0.000000 10.826084 6.515889 8.166046 6.295788 5.770907 3.229240 4.970047 2.148203 4.552678 5.667885 6.203813 6.352673 6.800109 7.230882 7.082117 8.577844 2.184050 7.610801 3.152167 6.957144 8.448945 9.106286 1.077755 5.829931 6.602737 7.094953 5.546039 7.581407 6.152859 6.724306 9.332549 2.730476 8.378789 8.219284 7.110585 4.157611 9.104791 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2998687 0.1607995 0.1169188 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 6.102874 0.000000 5.187039 2.171254 0.000000 6.095660 2.172709 2.169464 0.000000 7.440360 4.562746 6.424395 5.895130 0.000000 8.119035 3.912175 5.793617 4.362834 2.953629 0.000000 5.956126 2.959037 4.233679 2.944469 3.491046 2.293389 0.000000 10.334682 5.634492 7.626370 6.128955 4.221568 2.226387 4.499959 0.000000 6.757125 3.029802 4.804332 3.694872 2.446915 1.408411 1.272731 3.583469 0.000000 6.666294 3.149407 5.030193 4.544261 1.418792 2.483460 2.499967 4.216214 1.522024 0.000000 7.009615 5.378703 6.973193 6.404971 1.441698 3.632217 3.682294 5.048376 3.006064 2.390470 0.000000 4.552825 2.972183 3.675534 3.005142 3.949938 3.614082 1.405467 5.838868 2.340671 2.922537 3.909898 0.000000 8.216645 6.802731 8.459065 7.890276 2.402771 4.691408 5.125714 5.602742 4.367123 3.700596 1.516707 5.409645 0.000000 4.021685 2.380035 2.378321 2.381046 4.866465 4.536387 2.454256 6.691487 3.283949 3.634174 5.035534 1.406564 6.543925 0.000000 4.022314 4.283150 4.789921 4.311763 4.187592 4.427980 2.424584 6.612708 3.201857 3.555642 3.657836 1.399097 5.028802 2.412664 0.000000 2.724475 3.458141 2.711194 3.447149 5.784239 5.862754 3.726624 8.040616 4.548885 4.668926 5.772832 2.435000 7.220877 1.394958 2.789529 0.000000 8.758349 4.766609 6.403182 4.608820 4.220413 1.394058 2.830960 2.263081 2.501877 3.817053 4.644462 4.227948 5.601512 5.177730 4.985754 6.514391 0.000000 8.248272 7.856358 9.300204 8.717854 3.770512 5.765383 5.870807 6.768670 5.373307 4.904443 2.517302 5.979401 1.530281 7.180534 5.259361 7.684690 6.475587 0.000000 9.226945 4.611278 6.676797 5.406516 3.026852 1.380642 3.596840 1.308698 2.497298 2.925165 4.001302 4.829778 4.738706 5.658202 5.615943 6.967644 2.222454 6.003623 0.000000 5.221466 1.362201 1.350951 1.358623 5.307778 4.495345 2.894657 6.418991 3.497232 3.914166 5.829504 2.518141 7.329347 1.502487 3.792982 2.502174 5.102595 8.178722 5.467102 0.000000 2.731912 4.964550 4.968508 4.982373 5.218039 5.773125 3.702038 7.968874 4.484026 4.602092 4.610422 2.426450 5.872378 2.788402 1.388815 2.420973 6.356860 5.917889 6.927142 4.290799 0.000000 1.763656 4.617692 4.097988 4.618880 5.920857 6.366177 4.192704 8.586368 5.017963 5.062304 5.578571 2.789173 6.913730 2.398858 2.398341 1.387003 6.999790 7.115587 7.502193 3.773202 1.391079 0.000000 10.072751 5.705168 7.472428 5.696320 4.804239 2.193253 4.126017 1.392148 3.564320 4.625885 5.367254 5.527557 6.066448 6.435095 6.278348 7.793403 1.359022 7.023063 2.150807 6.219952 7.658322 8.311039 0.000000 7.291380 2.899806 4.961193 4.617243 2.029688 2.760232 3.174010 4.116578 2.142451 1.091489 3.303854 3.663389 4.426065 4.075140 4.495716 5.135434 4.131196 5.762817 2.829261 3.977139 5.470735 5.732694 4.741390 0.000000 5.669634 2.975941 4.528315 4.424547 2.078859 3.388568 2.632531 5.275263 2.139487 1.092760 2.616546 2.481998 4.008120 3.006848 2.987931 3.820335 4.624725 5.025233 3.995472 3.538579 3.800189 4.143977 5.576414 1.769157 0.000000 6.093827 5.274176 6.622915 6.339776 2.077380 4.321993 3.811046 5.969982 3.382639 2.618754 1.097178 3.630844 2.167898 4.624968 3.166270 5.130958 5.360760 2.777015 4.842193 5.593888 3.857975 4.791048 6.229604 3.560021 2.365946 0.000000 6.963642 5.382300 6.899192 6.042351 2.085192 3.196086 3.142963 4.733689 2.676726 2.668570 1.097688 3.530903 2.161497 4.827897 3.232567 5.652307 3.955236 2.769358 3.825532 5.665097 4.358443 5.443269 4.782553 3.677500 2.973188 1.775069 0.000000 8.459131 7.022073 8.695162 8.354956 2.622716 5.310858 5.762043 6.134986 4.918666 3.946146 2.138998 5.947039 1.094919 6.933805 5.622711 7.533984 6.364153 2.166569 5.199019 7.661220 6.338552 7.255778 6.775350 4.493897 4.168616 2.500440 3.057612 0.000000 9.096182 7.095462 8.897998 8.125036 2.625763 4.443602 5.339866 4.945340 4.459504 3.973509 2.138586 5.880338 1.094893 7.062666 5.654705 7.889054 5.238217 2.166772 4.270495 7.705186 6.647951 7.693273 5.479823 4.581150 4.532844 3.061537 2.491993 1.763276 0.000000 4.878019 4.997837 5.758547 5.035366 3.939105 4.245531 2.633913 6.303608 3.218479 3.639772 3.132394 2.143571 4.363543 3.391640 1.082397 3.871917 4.709733 4.434406 5.392010 4.658883 2.146194 3.382379 5.939525 4.687161 3.300900 2.807159 2.506101 5.101632 4.939187 0.000000 2.862248 3.699139 2.347274 3.674494 6.618358 6.656062 4.603783 8.773827 5.379331 5.434179 6.724962 3.414925 8.167507 2.153512 3.870512 1.080994 7.312556 8.681905 7.703745 2.704671 3.399930 2.148251 8.557386 5.739791 4.579001 6.066835 6.667840 8.405777 8.839298 4.952902 0.000000 8.331327 4.886463 6.220287 4.285575 4.803607 2.164174 2.636834 3.321295 2.807471 4.284651 5.002487 3.933333 6.054736 4.890519 4.623927 6.168430 1.075221 6.740047 3.246708 4.928238 5.953637 6.602288 2.230867 4.740403 4.904783 5.586463 4.166643 6.894327 5.806034 4.366427 6.981171 0.000000 7.526883 7.848765 9.104426 8.731427 4.101182 6.271122 6.006157 7.520853 5.646294 5.074678 2.782117 5.855513 2.178892 6.957484 4.976487 7.270694 7.050577 1.094480 6.638549 8.075086 5.394605 6.564480 7.741435 5.969618 4.956647 2.592122 3.133889 2.525266 3.081676 4.249288 8.240073 7.227086 0.000000 9.240443 8.844509 10.345899 9.763537 4.571293 6.603397 6.904383 7.352073 6.334708 5.815401 3.469752 7.062734 2.174626 8.258103 6.350045 8.756623 7.281443 1.092917 6.684122 9.227043 6.974972 8.169399 7.686763 6.592025 5.993476 3.779608 3.771355 2.508912 2.509509 5.513649 9.742481 7.605894 1.767831 0.000000 8.239385 7.915741 9.300024 8.512048 4.103908 5.554291 5.602114 6.583919 5.250828 5.096979 2.782599 5.788599 2.179154 7.087382 5.013729 7.640181 6.051073 1.094463 5.937881 8.118016 5.757018 7.047469 6.634116 6.036666 5.268572 3.139263 2.584007 3.081713 2.525534 4.053158 8.684270 6.194814 1.768978 1.767761 0.000000 9.264728 4.606452 6.757395 5.802999 2.600012 2.160669 4.056945 2.123860 2.819782 2.655856 3.826009 5.103015 4.459062 5.833284 5.860381 7.066742 3.253118 5.871342 1.076228 5.636068 7.083051 7.600496 3.199764 2.309245 3.730527 4.623692 3.952836 4.701488 4.044244 5.694403 7.757604 4.231763 6.464883 6.498574 6.003060 0.000000 2.875255 6.016515 6.021737 6.038247 5.725014 6.516960 4.569756 8.658221 5.283336 5.333821 4.882542 3.405551 5.951278 3.870913 2.147165 3.401350 7.063487 5.724880 7.640069 5.373284 1.082517 2.154176 8.339383 6.266738 4.550993 4.065801 4.637474 6.424242 6.794133 2.474426 4.293380 6.643145 5.077221 6.725454 5.540042 7.785426 0.000000 10.936860 6.630028 8.296044 6.401643 5.838583 3.248477 5.019064 2.161565 4.586795 5.698250 6.321610 6.416158 6.928854 7.316643 7.132928 8.670240 2.191884 7.790920 3.173765 7.068587 8.509696 9.181678 1.078339 5.812544 6.634518 7.204918 5.670355 7.678982 6.268328 6.751285 9.424888 2.746081 8.558993 8.396323 7.316277 4.183931 9.162688 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2932606 0.1614332 0.1168190 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= 621 618 620 621 621 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 2127.4026065371 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 -0.0409897105 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 2130.8551821013 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 -0.0413434401 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 2130.8595266275 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 -0.0412649307 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 2131.1767243886 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 -0.0413116524 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 2131.9420015318 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 -0.0413633962 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 2132.0564190761 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 -0.0413671093 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 2132.1593182753 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 -0.0413703331 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 2132.4057236189 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 -0.0413852278 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 2132.0938944463 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 -0.0413704416 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 2132.3538244051 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 -0.0413842633 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 2132.4087223310 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 -0.0413883035 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 2132.1278464873 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 -0.0413719172 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 2132.4004731186 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 -0.0413889666 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 2132.3846915965 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 -0.0413879949 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 2132.1577788954 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 -0.0413742684 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 2132.3776734040 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 -0.0413874094 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= 1.38D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 9.85D-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= 622 621 622 622 622 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1579.69732680541 -1579.89536628521 -0.198039479806 -1580.17033175127 -0.274965466063 -1580.19367308316 -0.023341331883 -1580.20457267377 -0.010899590614 -1580.20505438197 -0.000481708202 -1580.20511298459 -0.000058602613 -1580.20511966519 -0.000006680599 -1580.20511994423 -0.000000279048 -1580.20512001041 -0.000000066178 -1580.20512001500 -0.000000004584 -1580.20512001537 -0.000000000376 -1580.20512001562 -0.000000000244 -1580.20512001561 0.000000000009 -1580.20512001555 0.000000000058 -1580.20512002 15 1.575505958656e+03 -8.002878027094e+03 2.703560722601e+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. -8.22552495e-01 2.19425532e+00 -2.82033687e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014261905 0.006230829 0.001733970 0.012140777 -0.001894576 0.010823992 -0.012495226 -0.007810014 0.006717811 0.004928368 -0.011368526 -0.012581601 0.009315107 0.001366207 0.007731202 -0.001898712 0.001090313 0.000887242 -0.002037006 -0.003921563 -0.007782423 0.015337287 -0.004813284 0.001779334 -0.000277741 0.001791169 0.005280336 -0.009586392 -0.007540787 0.004393849 -0.002244256 0.009762911 -0.007484158 -0.000900511 0.001641410 0.000297973 0.001701424 0.000101742 0.001323888 -0.001446582 0.000858200 -0.000727042 0.002457886 0.004276528 -0.003363817 -0.004556443 -0.002959605 0.002186055 -0.003200258 -0.001750453 -0.010045234 0.000302834 0.003416054 -0.001853914 -0.001442439 0.004999330 0.016184567 -0.004386736 0.014348255 -0.001907686 0.000701359 0.004616217 -0.002045544 0.007194367 -0.003247550 -0.000239205 0.004323566 -0.005760415 -0.011491156 0.001264354 -0.000875945 -0.000753427 0.000396276 0.000513646 -0.001277072 -0.000645828 -0.000910814 0.000985023 -0.000100633 -0.001830142 0.000375986 -0.000434257 -0.000392081 0.001812962 0.001061666 -0.001679173 -0.000113657 0.001424267 -0.000301377 0.000407861 0.000588730 -0.001413982 0.000448275 -0.000562639 0.000385554 0.000308672 -0.002296272 0.000657006 0.000632659 0.001856610 0.001615356 0.000462940 -0.000054836 -0.000982263 -0.002190959 -0.001707542 0.001032648 -0.000092682 -0.000738408 0.000984561 -0.000241737 0.000279746 -0.000235386 -0.000583282 0.016184567 0.005119265 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1580.20875569418 -1580.20883738812 -0.000081693945 -1580.20883677298 0.000000615141 -1580.20883865066 -0.000001877680 -1580.20883868448 -0.000000033818 -1580.20883870258 -0.000000018102 -1580.20883870296 -0.000000000377 -1580.20883870322 -0.000000000262 -1580.20883870317 0.000000000051 -1580.20883870307 0.000000000100 -1580.20883870324 -0.000000000168 -1580.20883870 11 1.574848554226e+03 -7.979823627083e+03 2.692419980219e+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) PT131420.400S Sun Dec 12 14:52:10 2021 -9.55702566e-01 2.17108872e+00 -3.55133089e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1580.2088387 1.712E-9 5.847E-6 -17.1845903,5.9918567,11.1927336,7.1528446,-3.1129197,-1.6234253 C01 [X(C15H15Cl1F3N3O1)] -0.8993217 2.2079346 -0.2633598 0.000000537 0.000007331 -0.000015701 -0.000008415 0.000005872 0.000001607 -0.000001912 0.000009176 -0.000002044 -0.000003243 0.000001665 0.000004231 -0.000001539 -0.000004815 0.000004117 -0.000004561 -0.000002627 0.000007634 0.000004198 -0.000002252 0.000002744 0.000002254 -0.000006275 0.000014568 -0.000005220 0.000000121 0.000002820 -0.000000430 0.000007159 0.000002649 -0.000000387 0.000005932 -0.000005090 -0.000001425 -0.000001421 0.000000550 0.000000281 -0.000001805 -0.000001994 -0.000002243 0.000010368 -0.000005427 0.000003245 0.000000269 -0.000006456 0.000001382 0.000004854 -0.000007392 0.000000268 -0.000006778 0.000008414 0.000004952 -0.000002812 -0.000006089 -0.000003256 -0.000002404 0.000013294 -0.000006274 -0.000002702 0.000008653 0.000004933 0.000001670 -0.000010623 0.000000349 0.000002824 -0.000009512 -0.000000080 -0.000008411 0.000013884 -0.000006524 0.000004254 0.000005138 -0.000003920 0.000003523 -0.000000724 0.000000756 0.000001472 -0.000004921 0.000002717 -0.000002896 -0.000001376 -0.000000356 0.000002406 -0.000002749 0.000001929 -0.000002647 0.000000916 0.000004714 -0.000002731 -0.000005284 -0.000003378 0.000006826 -0.000006734 0.000002841 -0.000007718 0.000008520 0.000004317 -0.000000671 -0.000009262 0.000005906 -0.000002439 -0.000005969 0.000006983 -0.000005429 -0.000005824 -0.000005861 0.000000403 0.000010051 0.000005342 0.000001238 -0.000013190 0.000001117 -0.000010529 0.000016570 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-DEPAZ12 PAULAPLA Optimization triflumizole_E CONF55 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 CONF55 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/CONF55/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 1.7637 1.3622 1.351 1.3586 1.4188 1.4417 1.4084 1.3941 1.3806 1.2727 1.4055 1.3087 1.3921 1.522 1.0915 1.0928 1.5167 1.0972 1.0977 1.4066 1.3991 1.5303 1.0949 1.0949 1.395 1.5025 1.3888 1.0824 1.387 1.081 1.359 1.0752 1.0945 1.0929 1.0945 1.0762 1.3911 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 38 113.3721 126.4385 127.1151 106.4448 121.7688 105.5235 117.514 115.8214 126.6646 112.5733 107.1893 111.066 109.0087 108.7042 108.1843 108.5934 109.0622 109.6554 111.0528 110.5119 107.9454 121.5642 119.6542 118.6165 111.4119 108.9041 108.8734 110.1326 110.1501 107.2626 120.7241 119.8717 119.3956 120.9975 118.9452 120.0552 119.1491 120.3343 120.5158 105.6165 121.8995 132.4819 111.1373 110.8909 111.1593 107.8388 107.8297 107.8338 111.7305 122.6675 125.6007 106.311 105.9833 112.2735 106.3872 112.8111 112.5563 119.2526 120.1377 120.6097 119.2229 119.5209 121.2563 110.6838 121.5608 127.7551 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 69.2051 -170.9386 -52.9551 177.4952 56.3477 -61.659 9.8264 -170.2509 -169.656 10.2667 -179.5961 0.8774 -0.0264 -179.5529 179.4056 -0.2059 -0.1602 -179.7718 -176.6907 3.3961 -95.9936 88.7409 0.2716 179.8694 -0.2896 179.5365 57.5437 -61.2541 -178.9716 -122.5418 118.6604 0.9429 -179.7792 -58.1057 58.5459 -59.8641 61.8094 178.461 59.9049 -178.4216 -61.77 -175.9546 5.1168 -0.6415 -179.5701 176.1689 -4.3576 0.764 -179.7624 60.0445 179.9858 -60.0647 -60.9132 59.0281 178.9776 -179.0246 -59.0833 60.8662 0.2714 -179.4064 179.2051 -0.4728 57.8203 177.9208 -61.6739 -121.1225 -1.0221 119.3832 -0.5128 179.3581 -179.9805 -0.1097 -179.9757 -0.0086 -0.2985 179.6686 0.1928 -179.6198 179.6477 -0.1648 -179.9061 0.1269 0.2236 -179.7434 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00190 0.00258 0.00290 0.00423 0.00513 0.00625 0.00763 0.00969 0.01174 0.01372 0.01678 0.01783 0.01829 0.01972 0.02098 0.02290 0.02598 0.02645 0.02717 0.02759 0.03137 0.03588 0.03756 0.03826 0.04483 0.04510 0.04768 0.05027 0.05232 0.05809 0.05907 0.06189 0.06728 0.07647 0.09805 0.09984 0.10284 0.10574 0.10736 0.11209 0.11288 0.11976 0.12016 0.12100 0.12139 0.12507 0.13731 0.14055 0.14118 0.15445 0.15854 0.16630 0.17860 0.18271 0.18922 0.19482 0.19550 0.20461 0.21629 0.22140 0.23020 0.23448 0.23571 0.23784 0.24031 0.24303 0.24677 0.25152 0.27075 0.28692 0.28879 0.30052 0.31071 0.31389 0.31816 0.31904 0.32325 0.32552 0.32941 0.33172 0.33436 0.33729 0.33803 0.34144 0.34858 0.35157 0.36074 0.36189 0.36428 0.36746 0.37169 0.37849 0.38368 0.38926 0.39217 0.39881 0.41889 0.42245 0.44083 0.45196 0.46708 0.46752 0.47614 0.49512 0.50416 0.51452 0.57845 0.87582 Angle between quadratic step and forces= 77.66 degrees. 1 2 0.00010357 0.00000001 0.00000001 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 3.33283 2.57419 2.55293 2.56742 2.68113 2.72441 2.66151 2.63439 2.60903 2.40511 2.65595 2.47308 2.63078 2.87621 2.06262 2.06502 2.86616 2.07337 2.07433 2.65802 2.64391 2.89181 2.06910 2.06905 2.63609 2.83929 2.62448 2.04543 2.62106 2.04278 2.56818 2.03187 2.06827 2.06531 2.06824 2.03378 2.62876 2.04566 2.03777 1.97872 2.20677 2.21858 1.85781 2.12527 1.84173 2.05101 2.02146 2.21071 1.96478 1.87081 1.93847 1.90256 1.89725 1.88817 1.89531 1.90349 1.91385 1.93824 1.92880 1.88400 2.12170 2.08836 2.07025 1.94451 1.90073 1.90020 1.92218 1.92248 1.87209 2.10703 2.09216 2.08385 2.11180 2.07599 2.09536 2.07954 2.10023 2.10340 1.84336 2.12755 2.31224 1.93971 1.93541 1.94010 1.88214 1.88198 1.88205 1.95007 2.14095 2.19215 1.85548 1.84976 1.95954 1.85681 1.96892 1.96448 2.08135 2.09680 2.10504 2.08083 2.08603 2.11632 1.93180 2.12164 2.22975 1.20786 -2.98344 -0.92424 3.09788 0.98345 -1.07615 0.17150 -2.97144 -2.96106 0.17919 -3.13454 0.01531 -0.00046 -3.13379 3.13122 -0.00359 -0.00280 -3.13761 -3.08383 0.05927 -1.67540 1.54882 0.00474 3.13931 -0.00505 3.13350 1.00433 -1.06909 -3.12364 -2.13876 2.07101 0.01646 -3.13774 -1.01414 1.02182 -1.04483 1.07878 3.11473 1.04554 -3.11404 -1.07809 -3.07099 0.08931 -0.01120 -3.13409 3.07473 -0.07605 0.01333 -3.13745 1.04798 3.14134 -1.04833 -1.06314 1.03023 3.12375 -3.12457 -1.03120 1.06232 0.00474 -3.13123 3.12772 -0.00825 1.00916 3.10530 -1.07641 -2.11399 -0.01784 2.08363 -0.00895 3.13039 -3.14125 -0.00191 -3.14117 -0.00015 -0.00521 3.13581 0.00336 -3.13496 3.13544 -0.00288 -3.13995 0.00221 0.00390 -3.13711 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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-0.00000 -0.00001 -0.00014 -0.00014 -0.00014 0.00006 0.00007 0.00005 0.00005 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00002 0.00002 0.00001 0.00003 -0.00008 -0.00008 -0.00008 -0.00009 -0.00009 -0.00009 -0.00007 -0.00007 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 3.33283 2.57418 2.55291 2.56743 2.68112 2.72444 2.66151 2.63439 2.60904 2.40511 2.65595 2.47309 2.63078 2.87621 2.06262 2.06502 2.86615 2.07336 2.07433 2.65801 2.64391 2.89181 2.06910 2.06905 2.63608 2.83931 2.62448 2.04543 2.62105 2.04279 2.56818 2.03187 2.06827 2.06532 2.06824 2.03378 2.62876 2.04566 2.03777 1.97871 2.20677 2.21857 1.85781 2.12526 1.84173 2.05100 2.02146 2.21072 1.96478 1.87081 1.93848 1.90256 1.89724 1.88816 1.89531 1.90349 1.91384 1.93824 1.92881 1.88401 2.12170 2.08835 2.07025 1.94450 1.90074 1.90020 1.92218 1.92248 1.87209 2.10704 2.09215 2.08384 2.11180 2.07598 2.09536 2.07954 2.10023 2.10340 1.84335 2.12755 2.31224 1.93971 1.93541 1.94009 1.88214 1.88198 1.88206 1.95007 2.14094 2.19215 1.85549 1.84976 1.95954 1.85681 1.96893 1.96447 2.08135 2.09680 2.10504 2.08083 2.08603 2.11632 1.93180 2.12164 2.22974 1.20785 -2.98344 -0.92425 3.09773 0.98331 -1.07629 0.17157 -2.97137 -2.96101 0.17924 -3.13455 0.01531 -0.00046 -3.13378 3.13123 -0.00358 -0.00280 -3.13761 -3.08383 0.05927 -1.67540 1.54883 0.00474 3.13931 -0.00505 3.13350 1.00434 -1.06908 -3.12362 -2.13874 2.07102 0.01649 -3.13782 -1.01422 1.02174 -1.04491 1.07869 3.11465 1.04546 -3.11412 -1.07816 -3.07099 0.08930 -0.01120 -3.13409 3.07473 -0.07606 0.01334 -3.13745 1.04792 3.14129 -1.04838 -1.06320 1.03017 3.12369 -3.12463 -1.03126 1.06226 0.00474 -3.13123 3.12772 -0.00825 1.00914 3.10530 -1.07642 -2.11400 -0.01785 2.08362 -0.00895 3.13039 -3.14125 -0.00191 -3.14117 -0.00015 -0.00521 3.13581 0.00336 -3.13495 3.13543 -0.00289 -3.13995 0.00221 0.00390 -3.13711 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000541 0.000104 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.175794e-10 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 1.7637 1.3622 1.351 1.3586 1.4188 1.4417 1.4084 1.3941 1.3806 1.2727 1.4055 1.3087 1.3921 1.522 1.0915 1.0928 1.5167 1.0972 1.0977 1.4066 1.3991 1.5303 1.0949 1.0949 1.395 1.5025 1.3888 1.0824 1.387 1.081 1.359 1.0752 1.0945 1.0929 1.0945 1.0762 1.3911 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 38 113.3721 126.4385 127.1151 106.4448 121.7688 105.5235 117.514 115.8214 126.6646 112.5733 107.1893 111.066 109.0087 108.7042 108.1843 108.5934 109.0622 109.6554 111.0528 110.5119 107.9454 121.5642 119.6542 118.6165 111.4119 108.9041 108.8734 110.1326 110.1501 107.2626 120.7241 119.8717 119.3956 120.9975 118.9452 120.0552 119.1491 120.3343 120.5158 105.6165 121.8995 132.4819 111.1373 110.8909 111.1593 107.8388 107.8297 107.8338 111.7305 122.6675 125.6007 106.311 105.9833 112.2735 106.3872 112.8111 112.5563 119.2526 120.1377 120.6097 119.2229 119.5209 121.2563 110.6838 121.5608 127.7551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 69.2051 -170.9386 -52.9551 177.4952 56.3477 -61.659 9.8264 -170.2509 -169.656 10.2667 -179.5961 0.8774 -0.0264 -179.5529 179.4056 -0.2059 -0.1602 -179.7718 -176.6907 3.3961 -95.9936 88.7409 0.2716 179.8694 -0.2896 179.5365 57.5437 -61.2541 -178.9716 -122.5418 118.6604 0.9429 -179.7792 -58.1057 58.5459 -59.8641 61.8094 178.461 59.9049 -178.4216 -61.77 -175.9546 5.1168 -0.6415 -179.5701 176.1689 -4.3576 0.764 -179.7624 60.0445 179.9858 -60.0647 -60.9132 59.0281 178.9776 -179.0246 -59.0833 60.8662 0.2714 -179.4064 179.2051 -0.4728 57.8203 177.9208 -61.6739 -121.1225 -1.0221 119.3832 -0.5128 179.3581 -179.9805 -0.1097 -179.9757 -0.0086 -0.2985 179.6686 0.1928 -179.6198 179.6477 -0.1648 -179.9061 0.1269 0.2236 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2132.3776734040 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 -0.0413874094 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.102874 0.000000 5.187039 2.171254 0.000000 6.095660 2.172709 2.169464 0.000000 7.440360 4.562746 6.424395 5.895130 0.000000 8.119035 3.912175 5.793617 4.362834 2.953629 0.000000 5.956126 2.959037 4.233679 2.944469 3.491046 2.293389 0.000000 10.334682 5.634492 7.626370 6.128955 4.221568 2.226387 4.499959 0.000000 6.757125 3.029802 4.804332 3.694872 2.446915 1.408411 1.272731 3.583469 0.000000 6.666294 3.149407 5.030193 4.544261 1.418792 2.483460 2.499967 4.216214 1.522024 0.000000 7.009615 5.378703 6.973193 6.404971 1.441698 3.632217 3.682294 5.048376 3.006064 2.390470 0.000000 4.552825 2.972183 3.675534 3.005142 3.949938 3.614082 1.405467 5.838868 2.340671 2.922537 3.909898 0.000000 8.216645 6.802731 8.459065 7.890276 2.402771 4.691408 5.125714 5.602742 4.367123 3.700596 1.516707 5.409645 0.000000 4.021685 2.380035 2.378321 2.381046 4.866465 4.536387 2.454256 6.691487 3.283949 3.634174 5.035534 1.406564 6.543925 0.000000 4.022314 4.283150 4.789921 4.311763 4.187592 4.427980 2.424584 6.612708 3.201857 3.555642 3.657836 1.399097 5.028802 2.412664 0.000000 2.724475 3.458141 2.711194 3.447149 5.784239 5.862754 3.726624 8.040616 4.548885 4.668926 5.772832 2.435000 7.220877 1.394958 2.789529 0.000000 8.758349 4.766609 6.403182 4.608820 4.220413 1.394058 2.830960 2.263081 2.501877 3.817053 4.644462 4.227948 5.601512 5.177730 4.985754 6.514391 0.000000 8.248272 7.856358 9.300204 8.717854 3.770512 5.765383 5.870807 6.768670 5.373307 4.904443 2.517302 5.979401 1.530281 7.180534 5.259361 7.684690 6.475587 0.000000 9.226945 4.611278 6.676797 5.406516 3.026852 1.380642 3.596840 1.308698 2.497298 2.925165 4.001302 4.829778 4.738706 5.658202 5.615943 6.967644 2.222454 6.003623 0.000000 5.221466 1.362201 1.350951 1.358623 5.307778 4.495345 2.894657 6.418991 3.497232 3.914166 5.829504 2.518141 7.329347 1.502487 3.792982 2.502174 5.102595 8.178722 5.467102 0.000000 2.731912 4.964550 4.968508 4.982373 5.218039 5.773125 3.702038 7.968874 4.484026 4.602092 4.610422 2.426450 5.872378 2.788402 1.388815 2.420973 6.356860 5.917889 6.927142 4.290799 0.000000 1.763656 4.617692 4.097988 4.618880 5.920857 6.366177 4.192704 8.586368 5.017963 5.062304 5.578571 2.789173 6.913730 2.398858 2.398341 1.387003 6.999790 7.115587 7.502193 3.773202 1.391079 0.000000 10.072751 5.705168 7.472428 5.696320 4.804239 2.193253 4.126017 1.392148 3.564320 4.625885 5.367254 5.527557 6.066448 6.435095 6.278348 7.793403 1.359022 7.023063 2.150807 6.219952 7.658322 8.311039 0.000000 7.291380 2.899806 4.961193 4.617243 2.029688 2.760232 3.174010 4.116578 2.142451 1.091489 3.303854 3.663389 4.426065 4.075140 4.495716 5.135434 4.131196 5.762817 2.829261 3.977139 5.470735 5.732694 4.741390 0.000000 5.669634 2.975941 4.528315 4.424547 2.078859 3.388568 2.632531 5.275263 2.139487 1.092760 2.616546 2.481998 4.008120 3.006848 2.987931 3.820335 4.624725 5.025233 3.995472 3.538579 3.800189 4.143977 5.576414 1.769157 0.000000 6.093827 5.274176 6.622915 6.339776 2.077380 4.321993 3.811046 5.969982 3.382639 2.618754 1.097178 3.630844 2.167898 4.624968 3.166270 5.130958 5.360760 2.777015 4.842193 5.593888 3.857975 4.791048 6.229604 3.560021 2.365946 0.000000 6.963642 5.382300 6.899192 6.042351 2.085192 3.196086 3.142963 4.733689 2.676726 2.668570 1.097688 3.530903 2.161497 4.827897 3.232567 5.652307 3.955236 2.769358 3.825532 5.665097 4.358443 5.443269 4.782553 3.677500 2.973188 1.775069 0.000000 8.459131 7.022073 8.695162 8.354956 2.622716 5.310858 5.762043 6.134986 4.918666 3.946146 2.138998 5.947039 1.094919 6.933805 5.622711 7.533984 6.364153 2.166569 5.199019 7.661220 6.338552 7.255778 6.775350 4.493897 4.168616 2.500440 3.057612 0.000000 9.096182 7.095462 8.897998 8.125036 2.625763 4.443602 5.339866 4.945340 4.459504 3.973509 2.138586 5.880338 1.094893 7.062666 5.654705 7.889054 5.238217 2.166772 4.270495 7.705186 6.647951 7.693273 5.479823 4.581150 4.532844 3.061537 2.491993 1.763276 0.000000 4.878019 4.997837 5.758547 5.035366 3.939105 4.245531 2.633913 6.303608 3.218479 3.639772 3.132394 2.143571 4.363543 3.391640 1.082397 3.871917 4.709733 4.434406 5.392010 4.658883 2.146194 3.382379 5.939525 4.687161 3.300900 2.807159 2.506101 5.101632 4.939187 0.000000 2.862248 3.699139 2.347274 3.674494 6.618358 6.656062 4.603783 8.773827 5.379331 5.434179 6.724962 3.414925 8.167507 2.153512 3.870512 1.080994 7.312556 8.681905 7.703745 2.704671 3.399930 2.148251 8.557386 5.739791 4.579001 6.066835 6.667840 8.405777 8.839298 4.952902 0.000000 8.331327 4.886463 6.220287 4.285575 4.803607 2.164174 2.636834 3.321295 2.807471 4.284651 5.002487 3.933333 6.054736 4.890519 4.623927 6.168430 1.075221 6.740047 3.246708 4.928238 5.953637 6.602288 2.230867 4.740403 4.904783 5.586463 4.166643 6.894327 5.806034 4.366427 6.981171 0.000000 7.526883 7.848765 9.104426 8.731427 4.101182 6.271122 6.006157 7.520853 5.646294 5.074678 2.782117 5.855513 2.178892 6.957484 4.976487 7.270694 7.050577 1.094480 6.638549 8.075086 5.394605 6.564480 7.741435 5.969618 4.956647 2.592122 3.133889 2.525266 3.081676 4.249288 8.240073 7.227086 0.000000 9.240443 8.844509 10.345899 9.763537 4.571293 6.603397 6.904383 7.352073 6.334708 5.815401 3.469752 7.062734 2.174626 8.258103 6.350045 8.756623 7.281443 1.092917 6.684122 9.227043 6.974972 8.169399 7.686763 6.592025 5.993476 3.779608 3.771355 2.508912 2.509509 5.513649 9.742481 7.605894 1.767831 0.000000 8.239385 7.915741 9.300024 8.512048 4.103908 5.554291 5.602114 6.583919 5.250828 5.096979 2.782599 5.788599 2.179154 7.087382 5.013729 7.640181 6.051073 1.094463 5.937881 8.118016 5.757018 7.047469 6.634116 6.036666 5.268572 3.139263 2.584007 3.081713 2.525534 4.053158 8.684270 6.194814 1.768978 1.767761 0.000000 9.264728 4.606452 6.757395 5.802999 2.600012 2.160669 4.056945 2.123860 2.819782 2.655856 3.826009 5.103015 4.459062 5.833284 5.860381 7.066742 3.253118 5.871342 1.076228 5.636068 7.083051 7.600496 3.199764 2.309245 3.730527 4.623692 3.952836 4.701488 4.044244 5.694403 7.757604 4.231763 6.464883 6.498574 6.003060 0.000000 2.875255 6.016515 6.021737 6.038247 5.725014 6.516960 4.569756 8.658221 5.283336 5.333821 4.882542 3.405551 5.951278 3.870913 2.147165 3.401350 7.063487 5.724880 7.640069 5.373284 1.082517 2.154176 8.339383 6.266738 4.550993 4.065801 4.637474 6.424242 6.794133 2.474426 4.293380 6.643145 5.077221 6.725454 5.540042 7.785426 0.000000 10.936860 6.630028 8.296044 6.401643 5.838583 3.248477 5.019064 2.161565 4.586795 5.698250 6.321610 6.416158 6.928854 7.316643 7.132928 8.670240 2.191884 7.790920 3.173765 7.068587 8.509696 9.181678 1.078339 5.812544 6.634518 7.204918 5.670355 7.678982 6.268328 6.751285 9.424888 2.746081 8.558993 8.396323 7.316277 4.183931 9.162688 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2932606 0.1614332 0.1168190 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 604 RedAO= T EigKep= 1.38D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 9.85D-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= 623 621 622 623 623 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20883870308 -1580.20883870 1 1.574848553595e+03 -7.979823627421e+03 2.692419981187e+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. 11773 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= 790000000 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= 2.89D+02 5.78D+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= 4.32D+01 1.18D+00. 114 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 4.56D-01 5.06D-02. 114 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 2.71D-03 4.70D-03. 114 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 7.86D-06 2.18D-04. 103 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 1.71D-08 1.12D-05. 45 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 2.60D-11 4.01D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 3.86D-14 2.25D-08. 1 vectors produced by pass 8 Test12= 4.57D-14 1.00D-09 XBig12= 6.80D-17 1.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 722 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 307.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 393.304 -44.390 281.399 -2.771 -9.494 248.154 396.358 -40.481 293.127 -2.109 -10.824 267.793 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT89002.800S Sun Dec 12 15:54:07 2021 -9.55702574e-01 2.17108865e+00 -3.55133043e-01 3.93303861e+02 -4.43899758e+01 2.81399165e+02 -2.77135696e+00 -9.49413694e+00 2.48153553e+02 -7.6393 0.0016 0.0018 0.0022 4.5002 12.2962 21.7664 28.7704 36.8618 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 21.5253 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0.0395156 0.0244826 0.1720231 0.1362641 0.0383209 -0.0403434 0.0380207 0.2380059 -0.0249291 -0.0240523 -0.0318265 0.128978 -0.1502207 0.1440148 0.0434645 0.0995655 0.0091104 0.0109805 0.07392 -0.0039349 0.0582203 -0.049279 -0.1540862 -0.0320491 -0.1386282 -0.1032524 0.0045411 -0.0405909 -0.0045884 0.0771896 0.097817 0.0183916 -0.0064702 0.0089557 0.0367789 -0.0722661 -0.0086972 -0.0156585 -0.2167357 0.1289274 0.0247674 0.0098054 0.0229809 0.1952031 -0.0402535 0.0207308 -0.0422595 0.1037409 0.1084395 0.0554304 -0.0074707 0.0495241 0.0237969 0.0515326 0.011371 0.0465876 0.1694905 0.0954827 0.068015 0.0596577 0.0635813 0.1741147 -0.0780725 0.0323972 -0.0697288 0.0403775 390.3808892|-47.5787031|284.606959|-7.8562183|-7.141686|247.8687312 0.000000539 0.000007332 -0.000015701 -0.000008413 0.000005871 0.000001612 -0.000001913 0.000009176 -0.000002041 -0.000003244 0.000001670 0.000004237 -0.000001541 -0.000004815 0.000004116 -0.000004559 -0.000002628 0.000007632 0.000004199 -0.000002247 0.000002748 0.000002254 -0.000006275 0.000014570 -0.000005220 0.000000121 0.000002817 -0.000000429 0.000007155 0.000002653 -0.000000386 0.000005927 -0.000005088 -0.000001426 -0.000001424 0.000000550 0.000000282 -0.000001800 -0.000001995 -0.000002242 0.000010372 -0.000005428 0.000003245 0.000000265 -0.000006454 0.000001384 0.000004845 -0.000007389 0.000000267 -0.000006777 0.000008416 0.000004951 -0.000002813 -0.000006089 -0.000003259 -0.000002404 0.000013291 -0.000006275 -0.000002708 0.000008639 0.000004943 0.000001675 -0.000010627 0.000000338 0.000002825 -0.000009509 -0.000000081 -0.000008410 0.000013883 -0.000006524 0.000004256 0.000005137 -0.000003918 0.000003523 -0.000000725 0.000000755 0.000001472 -0.000004921 0.000002717 -0.000002895 -0.000001377 -0.000000357 0.000002406 -0.000002749 0.000001929 -0.000002647 0.000000916 0.000004714 -0.000002730 -0.000005284 -0.000003378 0.000006827 -0.000006734 0.000002842 -0.000007718 0.000008520 0.000004318 -0.000000671 -0.000009262 0.000005906 -0.000002439 -0.000005969 0.000006983 -0.000005429 -0.000005824 -0.000005860 0.000000402 0.000010049 0.000005342 0.000001238 -0.000013190 0.000001118 -0.000010529 0.000016569 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 12-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/CONF55/o #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 CONF55 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 2132.3776734040 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 -0.0413874094 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.102874 0.000000 5.187039 2.171254 0.000000 6.095660 2.172709 2.169464 0.000000 7.440360 4.562746 6.424395 5.895130 0.000000 8.119035 3.912175 5.793617 4.362834 2.953629 0.000000 5.956126 2.959037 4.233679 2.944469 3.491046 2.293389 0.000000 10.334682 5.634492 7.626370 6.128955 4.221568 2.226387 4.499959 0.000000 6.757125 3.029802 4.804332 3.694872 2.446915 1.408411 1.272731 3.583469 0.000000 6.666294 3.149407 5.030193 4.544261 1.418792 2.483460 2.499967 4.216214 1.522024 0.000000 7.009615 5.378703 6.973193 6.404971 1.441698 3.632217 3.682294 5.048376 3.006064 2.390470 0.000000 4.552825 2.972183 3.675534 3.005142 3.949938 3.614082 1.405467 5.838868 2.340671 2.922537 3.909898 0.000000 8.216645 6.802731 8.459065 7.890276 2.402771 4.691408 5.125714 5.602742 4.367123 3.700596 1.516707 5.409645 0.000000 4.021685 2.380035 2.378321 2.381046 4.866465 4.536387 2.454256 6.691487 3.283949 3.634174 5.035534 1.406564 6.543925 0.000000 4.022314 4.283150 4.789921 4.311763 4.187592 4.427980 2.424584 6.612708 3.201857 3.555642 3.657836 1.399097 5.028802 2.412664 0.000000 2.724475 3.458141 2.711194 3.447149 5.784239 5.862754 3.726624 8.040616 4.548885 4.668926 5.772832 2.435000 7.220877 1.394958 2.789529 0.000000 8.758349 4.766609 6.403182 4.608820 4.220413 1.394058 2.830960 2.263081 2.501877 3.817053 4.644462 4.227948 5.601512 5.177730 4.985754 6.514391 0.000000 8.248272 7.856358 9.300204 8.717854 3.770512 5.765383 5.870807 6.768670 5.373307 4.904443 2.517302 5.979401 1.530281 7.180534 5.259361 7.684690 6.475587 0.000000 9.226945 4.611278 6.676797 5.406516 3.026852 1.380642 3.596840 1.308698 2.497298 2.925165 4.001302 4.829778 4.738706 5.658202 5.615943 6.967644 2.222454 6.003623 0.000000 5.221466 1.362201 1.350951 1.358623 5.307778 4.495345 2.894657 6.418991 3.497232 3.914166 5.829504 2.518141 7.329347 1.502487 3.792982 2.502174 5.102595 8.178722 5.467102 0.000000 2.731912 4.964550 4.968508 4.982373 5.218039 5.773125 3.702038 7.968874 4.484026 4.602092 4.610422 2.426450 5.872378 2.788402 1.388815 2.420973 6.356860 5.917889 6.927142 4.290799 0.000000 1.763656 4.617692 4.097988 4.618880 5.920857 6.366177 4.192704 8.586368 5.017963 5.062304 5.578571 2.789173 6.913730 2.398858 2.398341 1.387003 6.999790 7.115587 7.502193 3.773202 1.391079 0.000000 10.072751 5.705168 7.472428 5.696320 4.804239 2.193253 4.126017 1.392148 3.564320 4.625885 5.367254 5.527557 6.066448 6.435095 6.278348 7.793403 1.359022 7.023063 2.150807 6.219952 7.658322 8.311039 0.000000 7.291380 2.899806 4.961193 4.617243 2.029688 2.760232 3.174010 4.116578 2.142451 1.091489 3.303854 3.663389 4.426065 4.075140 4.495716 5.135434 4.131196 5.762817 2.829261 3.977139 5.470735 5.732694 4.741390 0.000000 5.669634 2.975941 4.528315 4.424547 2.078859 3.388568 2.632531 5.275263 2.139487 1.092760 2.616546 2.481998 4.008120 3.006848 2.987931 3.820335 4.624725 5.025233 3.995472 3.538579 3.800189 4.143977 5.576414 1.769157 0.000000 6.093827 5.274176 6.622915 6.339776 2.077380 4.321993 3.811046 5.969982 3.382639 2.618754 1.097178 3.630844 2.167898 4.624968 3.166270 5.130958 5.360760 2.777015 4.842193 5.593888 3.857975 4.791048 6.229604 3.560021 2.365946 0.000000 6.963642 5.382300 6.899192 6.042351 2.085192 3.196086 3.142963 4.733689 2.676726 2.668570 1.097688 3.530903 2.161497 4.827897 3.232567 5.652307 3.955236 2.769358 3.825532 5.665097 4.358443 5.443269 4.782553 3.677500 2.973188 1.775069 0.000000 8.459131 7.022073 8.695162 8.354956 2.622716 5.310858 5.762043 6.134986 4.918666 3.946146 2.138998 5.947039 1.094919 6.933805 5.622711 7.533984 6.364153 2.166569 5.199019 7.661220 6.338552 7.255778 6.775350 4.493897 4.168616 2.500440 3.057612 0.000000 9.096182 7.095462 8.897998 8.125036 2.625763 4.443602 5.339866 4.945340 4.459504 3.973509 2.138586 5.880338 1.094893 7.062666 5.654705 7.889054 5.238217 2.166772 4.270495 7.705186 6.647951 7.693273 5.479823 4.581150 4.532844 3.061537 2.491993 1.763276 0.000000 4.878019 4.997837 5.758547 5.035366 3.939105 4.245531 2.633913 6.303608 3.218479 3.639772 3.132394 2.143571 4.363543 3.391640 1.082397 3.871917 4.709733 4.434406 5.392010 4.658883 2.146194 3.382379 5.939525 4.687161 3.300900 2.807159 2.506101 5.101632 4.939187 0.000000 2.862248 3.699139 2.347274 3.674494 6.618358 6.656062 4.603783 8.773827 5.379331 5.434179 6.724962 3.414925 8.167507 2.153512 3.870512 1.080994 7.312556 8.681905 7.703745 2.704671 3.399930 2.148251 8.557386 5.739791 4.579001 6.066835 6.667840 8.405777 8.839298 4.952902 0.000000 8.331327 4.886463 6.220287 4.285575 4.803607 2.164174 2.636834 3.321295 2.807471 4.284651 5.002487 3.933333 6.054736 4.890519 4.623927 6.168430 1.075221 6.740047 3.246708 4.928238 5.953637 6.602288 2.230867 4.740403 4.904783 5.586463 4.166643 6.894327 5.806034 4.366427 6.981171 0.000000 7.526883 7.848765 9.104426 8.731427 4.101182 6.271122 6.006157 7.520853 5.646294 5.074678 2.782117 5.855513 2.178892 6.957484 4.976487 7.270694 7.050577 1.094480 6.638549 8.075086 5.394605 6.564480 7.741435 5.969618 4.956647 2.592122 3.133889 2.525266 3.081676 4.249288 8.240073 7.227086 0.000000 9.240443 8.844509 10.345899 9.763537 4.571293 6.603397 6.904383 7.352073 6.334708 5.815401 3.469752 7.062734 2.174626 8.258103 6.350045 8.756623 7.281443 1.092917 6.684122 9.227043 6.974972 8.169399 7.686763 6.592025 5.993476 3.779608 3.771355 2.508912 2.509509 5.513649 9.742481 7.605894 1.767831 0.000000 8.239385 7.915741 9.300024 8.512048 4.103908 5.554291 5.602114 6.583919 5.250828 5.096979 2.782599 5.788599 2.179154 7.087382 5.013729 7.640181 6.051073 1.094463 5.937881 8.118016 5.757018 7.047469 6.634116 6.036666 5.268572 3.139263 2.584007 3.081713 2.525534 4.053158 8.684270 6.194814 1.768978 1.767761 0.000000 9.264728 4.606452 6.757395 5.802999 2.600012 2.160669 4.056945 2.123860 2.819782 2.655856 3.826009 5.103015 4.459062 5.833284 5.860381 7.066742 3.253118 5.871342 1.076228 5.636068 7.083051 7.600496 3.199764 2.309245 3.730527 4.623692 3.952836 4.701488 4.044244 5.694403 7.757604 4.231763 6.464883 6.498574 6.003060 0.000000 2.875255 6.016515 6.021737 6.038247 5.725014 6.516960 4.569756 8.658221 5.283336 5.333821 4.882542 3.405551 5.951278 3.870913 2.147165 3.401350 7.063487 5.724880 7.640069 5.373284 1.082517 2.154176 8.339383 6.266738 4.550993 4.065801 4.637474 6.424242 6.794133 2.474426 4.293380 6.643145 5.077221 6.725454 5.540042 7.785426 0.000000 10.936860 6.630028 8.296044 6.401643 5.838583 3.248477 5.019064 2.161565 4.586795 5.698250 6.321610 6.416158 6.928854 7.316643 7.132928 8.670240 2.191884 7.790920 3.173765 7.068587 8.509696 9.181678 1.078339 5.812544 6.634518 7.204918 5.670355 7.678982 6.268328 6.751285 9.424888 2.746081 8.558993 8.396323 7.316277 4.183931 9.162688 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2932606 0.1614332 0.1168190 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 604 RedAO= T EigKep= 1.38D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 9.85D-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= 622 621 622 622 622 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20883870303 -1580.20883870 1 1.574848554273e+03 -7.979823627105e+03 2.692419980194e+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. PT924.400S Sun Dec 12 15:54:49 2021 GINC-DEPAZ12 PAULAPLA 12-Dec-2021 0 Wavefunction triflumizole_E CONF55 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2088387 RMSD=3.040e-09 Dipole=-0.8993217,2.2079347,-0.2633598 Quadrupole=-17.1845898,5.9918564,11.1927334,7.152844,-3.1129198,-1.6234254 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.8819047807 1.9366209455 -0.041917858 0 -0.6026134484 -2.1649598625 1.410587829 0 -2.6970308803 -2.6321520739 1.0796921382 0 -1.2548774627 -2.939976191 -0.5115370746 0 2.3873697085 1.2815742402 1.4029088204 0 2.6665102567 -1.0301139894 -0.4142601163 0 0.4610917298 -0.5703708098 -0.843678566 0 4.7586897982 -1.7793331485 -0.2791500249 0 1.4378219706 -0.4549797016 -0.0358869023 0 1.4219214646 0.2456260848 1.3152077185 0 2.0844621496 2.4177681479 0.5687599053 0 -0.785067602 0.0272264637 -0.5881375959 0 3.1456393548 3.4781836571 0.7919711777 0 -1.8373655046 -0.6905833349 0.008386638 0 -1.0271033946 1.3355429616 -1.020803937 0 -3.0926373374 -0.1061813829 0.1777259127 0 2.9854898868 -1.5522676741 -1.6668597597 0 2.8823661748 4.7204468649 -0.0619776267 0 3.7859789246 -1.1985997549 0.3760396777 0 -1.6060254397 -2.0941634888 0.492032351 0 -2.2733515278 1.9251873831 -0.8534980053 0 -3.2957983556 1.1956261259 -0.2556330357 0 4.2643265926 -1.9999975032 -1.5617207913 0 1.6566299272 -0.4809183616 2.0952034162 0 0.4155998104 0.629978251 1.4988228569 0 1.0879106316 2.7968149345 0.8276179004 0 2.0655600558 2.1081872821 -0.4841986449 0 3.160996741 3.7467856824 1.8533218966 0 4.1258773171 3.0548018216 0.5497475372 0 -0.2221737818 1.891434605 -1.4841146958 0 -3.8942075686 -0.6603333601 0.6456465334 0 2.2845505326 -1.5416371258 -2.4821329507 0 1.9128332002 5.1671719392 0.1795366888 0 3.6514279433 5.4786926212 0.1055761903 0 2.8814363895 4.4738931577 -1.1283075389 0 3.822806835 -0.8862763382 1.405294118 0 -2.4423174857 2.942032454 -1.1841324478 0 4.8658447609 -2.465508764 -2.3261102202 Gaussian 16 12-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/CONF55/o #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 CONF55 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 2132.3776734040 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 -0.0413874094 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.102874 0.000000 5.187039 2.171254 0.000000 6.095660 2.172709 2.169464 0.000000 7.440360 4.562746 6.424395 5.895130 0.000000 8.119035 3.912175 5.793617 4.362834 2.953629 0.000000 5.956126 2.959037 4.233679 2.944469 3.491046 2.293389 0.000000 10.334682 5.634492 7.626370 6.128955 4.221568 2.226387 4.499959 0.000000 6.757125 3.029802 4.804332 3.694872 2.446915 1.408411 1.272731 3.583469 0.000000 6.666294 3.149407 5.030193 4.544261 1.418792 2.483460 2.499967 4.216214 1.522024 0.000000 7.009615 5.378703 6.973193 6.404971 1.441698 3.632217 3.682294 5.048376 3.006064 2.390470 0.000000 4.552825 2.972183 3.675534 3.005142 3.949938 3.614082 1.405467 5.838868 2.340671 2.922537 3.909898 0.000000 8.216645 6.802731 8.459065 7.890276 2.402771 4.691408 5.125714 5.602742 4.367123 3.700596 1.516707 5.409645 0.000000 4.021685 2.380035 2.378321 2.381046 4.866465 4.536387 2.454256 6.691487 3.283949 3.634174 5.035534 1.406564 6.543925 0.000000 4.022314 4.283150 4.789921 4.311763 4.187592 4.427980 2.424584 6.612708 3.201857 3.555642 3.657836 1.399097 5.028802 2.412664 0.000000 2.724475 3.458141 2.711194 3.447149 5.784239 5.862754 3.726624 8.040616 4.548885 4.668926 5.772832 2.435000 7.220877 1.394958 2.789529 0.000000 8.758349 4.766609 6.403182 4.608820 4.220413 1.394058 2.830960 2.263081 2.501877 3.817053 4.644462 4.227948 5.601512 5.177730 4.985754 6.514391 0.000000 8.248272 7.856358 9.300204 8.717854 3.770512 5.765383 5.870807 6.768670 5.373307 4.904443 2.517302 5.979401 1.530281 7.180534 5.259361 7.684690 6.475587 0.000000 9.226945 4.611278 6.676797 5.406516 3.026852 1.380642 3.596840 1.308698 2.497298 2.925165 4.001302 4.829778 4.738706 5.658202 5.615943 6.967644 2.222454 6.003623 0.000000 5.221466 1.362201 1.350951 1.358623 5.307778 4.495345 2.894657 6.418991 3.497232 3.914166 5.829504 2.518141 7.329347 1.502487 3.792982 2.502174 5.102595 8.178722 5.467102 0.000000 2.731912 4.964550 4.968508 4.982373 5.218039 5.773125 3.702038 7.968874 4.484026 4.602092 4.610422 2.426450 5.872378 2.788402 1.388815 2.420973 6.356860 5.917889 6.927142 4.290799 0.000000 1.763656 4.617692 4.097988 4.618880 5.920857 6.366177 4.192704 8.586368 5.017963 5.062304 5.578571 2.789173 6.913730 2.398858 2.398341 1.387003 6.999790 7.115587 7.502193 3.773202 1.391079 0.000000 10.072751 5.705168 7.472428 5.696320 4.804239 2.193253 4.126017 1.392148 3.564320 4.625885 5.367254 5.527557 6.066448 6.435095 6.278348 7.793403 1.359022 7.023063 2.150807 6.219952 7.658322 8.311039 0.000000 7.291380 2.899806 4.961193 4.617243 2.029688 2.760232 3.174010 4.116578 2.142451 1.091489 3.303854 3.663389 4.426065 4.075140 4.495716 5.135434 4.131196 5.762817 2.829261 3.977139 5.470735 5.732694 4.741390 0.000000 5.669634 2.975941 4.528315 4.424547 2.078859 3.388568 2.632531 5.275263 2.139487 1.092760 2.616546 2.481998 4.008120 3.006848 2.987931 3.820335 4.624725 5.025233 3.995472 3.538579 3.800189 4.143977 5.576414 1.769157 0.000000 6.093827 5.274176 6.622915 6.339776 2.077380 4.321993 3.811046 5.969982 3.382639 2.618754 1.097178 3.630844 2.167898 4.624968 3.166270 5.130958 5.360760 2.777015 4.842193 5.593888 3.857975 4.791048 6.229604 3.560021 2.365946 0.000000 6.963642 5.382300 6.899192 6.042351 2.085192 3.196086 3.142963 4.733689 2.676726 2.668570 1.097688 3.530903 2.161497 4.827897 3.232567 5.652307 3.955236 2.769358 3.825532 5.665097 4.358443 5.443269 4.782553 3.677500 2.973188 1.775069 0.000000 8.459131 7.022073 8.695162 8.354956 2.622716 5.310858 5.762043 6.134986 4.918666 3.946146 2.138998 5.947039 1.094919 6.933805 5.622711 7.533984 6.364153 2.166569 5.199019 7.661220 6.338552 7.255778 6.775350 4.493897 4.168616 2.500440 3.057612 0.000000 9.096182 7.095462 8.897998 8.125036 2.625763 4.443602 5.339866 4.945340 4.459504 3.973509 2.138586 5.880338 1.094893 7.062666 5.654705 7.889054 5.238217 2.166772 4.270495 7.705186 6.647951 7.693273 5.479823 4.581150 4.532844 3.061537 2.491993 1.763276 0.000000 4.878019 4.997837 5.758547 5.035366 3.939105 4.245531 2.633913 6.303608 3.218479 3.639772 3.132394 2.143571 4.363543 3.391640 1.082397 3.871917 4.709733 4.434406 5.392010 4.658883 2.146194 3.382379 5.939525 4.687161 3.300900 2.807159 2.506101 5.101632 4.939187 0.000000 2.862248 3.699139 2.347274 3.674494 6.618358 6.656062 4.603783 8.773827 5.379331 5.434179 6.724962 3.414925 8.167507 2.153512 3.870512 1.080994 7.312556 8.681905 7.703745 2.704671 3.399930 2.148251 8.557386 5.739791 4.579001 6.066835 6.667840 8.405777 8.839298 4.952902 0.000000 8.331327 4.886463 6.220287 4.285575 4.803607 2.164174 2.636834 3.321295 2.807471 4.284651 5.002487 3.933333 6.054736 4.890519 4.623927 6.168430 1.075221 6.740047 3.246708 4.928238 5.953637 6.602288 2.230867 4.740403 4.904783 5.586463 4.166643 6.894327 5.806034 4.366427 6.981171 0.000000 7.526883 7.848765 9.104426 8.731427 4.101182 6.271122 6.006157 7.520853 5.646294 5.074678 2.782117 5.855513 2.178892 6.957484 4.976487 7.270694 7.050577 1.094480 6.638549 8.075086 5.394605 6.564480 7.741435 5.969618 4.956647 2.592122 3.133889 2.525266 3.081676 4.249288 8.240073 7.227086 0.000000 9.240443 8.844509 10.345899 9.763537 4.571293 6.603397 6.904383 7.352073 6.334708 5.815401 3.469752 7.062734 2.174626 8.258103 6.350045 8.756623 7.281443 1.092917 6.684122 9.227043 6.974972 8.169399 7.686763 6.592025 5.993476 3.779608 3.771355 2.508912 2.509509 5.513649 9.742481 7.605894 1.767831 0.000000 8.239385 7.915741 9.300024 8.512048 4.103908 5.554291 5.602114 6.583919 5.250828 5.096979 2.782599 5.788599 2.179154 7.087382 5.013729 7.640181 6.051073 1.094463 5.937881 8.118016 5.757018 7.047469 6.634116 6.036666 5.268572 3.139263 2.584007 3.081713 2.525534 4.053158 8.684270 6.194814 1.768978 1.767761 0.000000 9.264728 4.606452 6.757395 5.802999 2.600012 2.160669 4.056945 2.123860 2.819782 2.655856 3.826009 5.103015 4.459062 5.833284 5.860381 7.066742 3.253118 5.871342 1.076228 5.636068 7.083051 7.600496 3.199764 2.309245 3.730527 4.623692 3.952836 4.701488 4.044244 5.694403 7.757604 4.231763 6.464883 6.498574 6.003060 0.000000 2.875255 6.016515 6.021737 6.038247 5.725014 6.516960 4.569756 8.658221 5.283336 5.333821 4.882542 3.405551 5.951278 3.870913 2.147165 3.401350 7.063487 5.724880 7.640069 5.373284 1.082517 2.154176 8.339383 6.266738 4.550993 4.065801 4.637474 6.424242 6.794133 2.474426 4.293380 6.643145 5.077221 6.725454 5.540042 7.785426 0.000000 10.936860 6.630028 8.296044 6.401643 5.838583 3.248477 5.019064 2.161565 4.586795 5.698250 6.321610 6.416158 6.928854 7.316643 7.132928 8.670240 2.191884 7.790920 3.173765 7.068587 8.509696 9.181678 1.078339 5.812544 6.634518 7.204918 5.670355 7.678982 6.268328 6.751285 9.424888 2.746081 8.558993 8.396323 7.316277 4.183931 9.162688 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2932606 0.1614332 0.1168190 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 604 RedAO= T EigKep= 1.38D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 9.85D-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= 622 621 622 622 622 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20883870303 -1580.20883870 1 1.574848554273e+03 -7.979823627105e+03 2.692419980194e+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 4.0059 309.50 0.0086 0.000 89 90 0.68327 89 91 0.12022 -1580.06162410 2 Singlet-A 4.5009 275.47 0.0988 0.000 88 90 0.68483 89 91 -0.11741 3 Singlet-A 4.6267 267.98 0.0660 0.000 86 92 -0.15283 88 90 0.11420 89 90 -0.11128 89 91 0.64279 89 92 -0.11194 4 Singlet-A 5.0629 244.89 0.0216 0.000 88 91 0.68708 89 92 -0.10545 5 Singlet-A 5.1552 240.50 0.4403 0.000 85 90 0.24998 86 91 0.11150 87 90 -0.12946 88 91 0.10509 89 91 0.10331 89 92 0.61328 6 Singlet-A 5.1959 238.62 0.0021 0.000 85 90 0.22790 86 90 -0.12867 87 90 0.63509 87 91 0.10701 7 Singlet-A 5.4332 228.20 0.0018 0.000 88 92 0.69397 8 Singlet-A 5.4558 227.25 0.1213 0.000 84 90 -0.40283 84 91 -0.12227 86 90 0.53939 9 Singlet-A 5.4706 226.64 0.0923 0.000 84 90 0.51238 84 91 0.15006 86 90 0.40115 88 92 0.10359 10 Singlet-A 5.5737 222.44 0.0739 0.000 84 90 0.12471 85 90 0.56377 86 91 -0.21469 87 90 -0.18368 89 92 -0.20059 PT37494.100S Sun Dec 12 16:21:00 2021 GINC-DEPAZ12 PAULAPLA 12-Dec-2021 0 Electronic spectrum triflumizole_E CONF55 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2088387 RMSD=2.966e-09 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.8819047807 1.9366209455 -0.041917858 0 -0.6026134484 -2.1649598625 1.410587829 0 -2.6970308803 -2.6321520739 1.0796921382 0 -1.2548774627 -2.939976191 -0.5115370746 0 2.3873697085 1.2815742402 1.4029088204 0 2.6665102567 -1.0301139894 -0.4142601163 0 0.4610917298 -0.5703708098 -0.843678566 0 4.7586897982 -1.7793331485 -0.2791500249 0 1.4378219706 -0.4549797016 -0.0358869023 0 1.4219214646 0.2456260848 1.3152077185 0 2.0844621496 2.4177681479 0.5687599053 0 -0.785067602 0.0272264637 -0.5881375959 0 3.1456393548 3.4781836571 0.7919711777 0 -1.8373655046 -0.6905833349 0.008386638 0 -1.0271033946 1.3355429616 -1.020803937 0 -3.0926373374 -0.1061813829 0.1777259127 0 2.9854898868 -1.5522676741 -1.6668597597 0 2.8823661748 4.7204468649 -0.0619776267 0 3.7859789246 -1.1985997549 0.3760396777 0 -1.6060254397 -2.0941634888 0.492032351 0 -2.2733515278 1.9251873831 -0.8534980053 0 -3.2957983556 1.1956261259 -0.2556330357 0 4.2643265926 -1.9999975032 -1.5617207913 0 1.6566299272 -0.4809183616 2.0952034162 0 0.4155998104 0.629978251 1.4988228569 0 1.0879106316 2.7968149345 0.8276179004 0 2.0655600558 2.1081872821 -0.4841986449 0 3.160996741 3.7467856824 1.8533218966 0 4.1258773171 3.0548018216 0.5497475372 0 -0.2221737818 1.891434605 -1.4841146958 0 -3.8942075686 -0.6603333601 0.6456465334 0 2.2845505326 -1.5416371258 -2.4821329507 0 1.9128332002 5.1671719392 0.1795366888 0 3.6514279433 5.4786926212 0.1055761903 0 2.8814363895 4.4738931577 -1.1283075389 0 3.822806835 -0.8862763382 1.405294118 0 -2.4423174857 2.942032454 -1.1841324478 0 4.8658447609 -2.465508764 -2.3261102202 Gaussian 16 12-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/CONF55/o #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 CONF55 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 2132.3776734040 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 -0.0413874094 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.102874 0.000000 5.187039 2.171254 0.000000 6.095660 2.172709 2.169464 0.000000 7.440360 4.562746 6.424395 5.895130 0.000000 8.119035 3.912175 5.793617 4.362834 2.953629 0.000000 5.956126 2.959037 4.233679 2.944469 3.491046 2.293389 0.000000 10.334682 5.634492 7.626370 6.128955 4.221568 2.226387 4.499959 0.000000 6.757125 3.029802 4.804332 3.694872 2.446915 1.408411 1.272731 3.583469 0.000000 6.666294 3.149407 5.030193 4.544261 1.418792 2.483460 2.499967 4.216214 1.522024 0.000000 7.009615 5.378703 6.973193 6.404971 1.441698 3.632217 3.682294 5.048376 3.006064 2.390470 0.000000 4.552825 2.972183 3.675534 3.005142 3.949938 3.614082 1.405467 5.838868 2.340671 2.922537 3.909898 0.000000 8.216645 6.802731 8.459065 7.890276 2.402771 4.691408 5.125714 5.602742 4.367123 3.700596 1.516707 5.409645 0.000000 4.021685 2.380035 2.378321 2.381046 4.866465 4.536387 2.454256 6.691487 3.283949 3.634174 5.035534 1.406564 6.543925 0.000000 4.022314 4.283150 4.789921 4.311763 4.187592 4.427980 2.424584 6.612708 3.201857 3.555642 3.657836 1.399097 5.028802 2.412664 0.000000 2.724475 3.458141 2.711194 3.447149 5.784239 5.862754 3.726624 8.040616 4.548885 4.668926 5.772832 2.435000 7.220877 1.394958 2.789529 0.000000 8.758349 4.766609 6.403182 4.608820 4.220413 1.394058 2.830960 2.263081 2.501877 3.817053 4.644462 4.227948 5.601512 5.177730 4.985754 6.514391 0.000000 8.248272 7.856358 9.300204 8.717854 3.770512 5.765383 5.870807 6.768670 5.373307 4.904443 2.517302 5.979401 1.530281 7.180534 5.259361 7.684690 6.475587 0.000000 9.226945 4.611278 6.676797 5.406516 3.026852 1.380642 3.596840 1.308698 2.497298 2.925165 4.001302 4.829778 4.738706 5.658202 5.615943 6.967644 2.222454 6.003623 0.000000 5.221466 1.362201 1.350951 1.358623 5.307778 4.495345 2.894657 6.418991 3.497232 3.914166 5.829504 2.518141 7.329347 1.502487 3.792982 2.502174 5.102595 8.178722 5.467102 0.000000 2.731912 4.964550 4.968508 4.982373 5.218039 5.773125 3.702038 7.968874 4.484026 4.602092 4.610422 2.426450 5.872378 2.788402 1.388815 2.420973 6.356860 5.917889 6.927142 4.290799 0.000000 1.763656 4.617692 4.097988 4.618880 5.920857 6.366177 4.192704 8.586368 5.017963 5.062304 5.578571 2.789173 6.913730 2.398858 2.398341 1.387003 6.999790 7.115587 7.502193 3.773202 1.391079 0.000000 10.072751 5.705168 7.472428 5.696320 4.804239 2.193253 4.126017 1.392148 3.564320 4.625885 5.367254 5.527557 6.066448 6.435095 6.278348 7.793403 1.359022 7.023063 2.150807 6.219952 7.658322 8.311039 0.000000 7.291380 2.899806 4.961193 4.617243 2.029688 2.760232 3.174010 4.116578 2.142451 1.091489 3.303854 3.663389 4.426065 4.075140 4.495716 5.135434 4.131196 5.762817 2.829261 3.977139 5.470735 5.732694 4.741390 0.000000 5.669634 2.975941 4.528315 4.424547 2.078859 3.388568 2.632531 5.275263 2.139487 1.092760 2.616546 2.481998 4.008120 3.006848 2.987931 3.820335 4.624725 5.025233 3.995472 3.538579 3.800189 4.143977 5.576414 1.769157 0.000000 6.093827 5.274176 6.622915 6.339776 2.077380 4.321993 3.811046 5.969982 3.382639 2.618754 1.097178 3.630844 2.167898 4.624968 3.166270 5.130958 5.360760 2.777015 4.842193 5.593888 3.857975 4.791048 6.229604 3.560021 2.365946 0.000000 6.963642 5.382300 6.899192 6.042351 2.085192 3.196086 3.142963 4.733689 2.676726 2.668570 1.097688 3.530903 2.161497 4.827897 3.232567 5.652307 3.955236 2.769358 3.825532 5.665097 4.358443 5.443269 4.782553 3.677500 2.973188 1.775069 0.000000 8.459131 7.022073 8.695162 8.354956 2.622716 5.310858 5.762043 6.134986 4.918666 3.946146 2.138998 5.947039 1.094919 6.933805 5.622711 7.533984 6.364153 2.166569 5.199019 7.661220 6.338552 7.255778 6.775350 4.493897 4.168616 2.500440 3.057612 0.000000 9.096182 7.095462 8.897998 8.125036 2.625763 4.443602 5.339866 4.945340 4.459504 3.973509 2.138586 5.880338 1.094893 7.062666 5.654705 7.889054 5.238217 2.166772 4.270495 7.705186 6.647951 7.693273 5.479823 4.581150 4.532844 3.061537 2.491993 1.763276 0.000000 4.878019 4.997837 5.758547 5.035366 3.939105 4.245531 2.633913 6.303608 3.218479 3.639772 3.132394 2.143571 4.363543 3.391640 1.082397 3.871917 4.709733 4.434406 5.392010 4.658883 2.146194 3.382379 5.939525 4.687161 3.300900 2.807159 2.506101 5.101632 4.939187 0.000000 2.862248 3.699139 2.347274 3.674494 6.618358 6.656062 4.603783 8.773827 5.379331 5.434179 6.724962 3.414925 8.167507 2.153512 3.870512 1.080994 7.312556 8.681905 7.703745 2.704671 3.399930 2.148251 8.557386 5.739791 4.579001 6.066835 6.667840 8.405777 8.839298 4.952902 0.000000 8.331327 4.886463 6.220287 4.285575 4.803607 2.164174 2.636834 3.321295 2.807471 4.284651 5.002487 3.933333 6.054736 4.890519 4.623927 6.168430 1.075221 6.740047 3.246708 4.928238 5.953637 6.602288 2.230867 4.740403 4.904783 5.586463 4.166643 6.894327 5.806034 4.366427 6.981171 0.000000 7.526883 7.848765 9.104426 8.731427 4.101182 6.271122 6.006157 7.520853 5.646294 5.074678 2.782117 5.855513 2.178892 6.957484 4.976487 7.270694 7.050577 1.094480 6.638549 8.075086 5.394605 6.564480 7.741435 5.969618 4.956647 2.592122 3.133889 2.525266 3.081676 4.249288 8.240073 7.227086 0.000000 9.240443 8.844509 10.345899 9.763537 4.571293 6.603397 6.904383 7.352073 6.334708 5.815401 3.469752 7.062734 2.174626 8.258103 6.350045 8.756623 7.281443 1.092917 6.684122 9.227043 6.974972 8.169399 7.686763 6.592025 5.993476 3.779608 3.771355 2.508912 2.509509 5.513649 9.742481 7.605894 1.767831 0.000000 8.239385 7.915741 9.300024 8.512048 4.103908 5.554291 5.602114 6.583919 5.250828 5.096979 2.782599 5.788599 2.179154 7.087382 5.013729 7.640181 6.051073 1.094463 5.937881 8.118016 5.757018 7.047469 6.634116 6.036666 5.268572 3.139263 2.584007 3.081713 2.525534 4.053158 8.684270 6.194814 1.768978 1.767761 0.000000 9.264728 4.606452 6.757395 5.802999 2.600012 2.160669 4.056945 2.123860 2.819782 2.655856 3.826009 5.103015 4.459062 5.833284 5.860381 7.066742 3.253118 5.871342 1.076228 5.636068 7.083051 7.600496 3.199764 2.309245 3.730527 4.623692 3.952836 4.701488 4.044244 5.694403 7.757604 4.231763 6.464883 6.498574 6.003060 0.000000 2.875255 6.016515 6.021737 6.038247 5.725014 6.516960 4.569756 8.658221 5.283336 5.333821 4.882542 3.405551 5.951278 3.870913 2.147165 3.401350 7.063487 5.724880 7.640069 5.373284 1.082517 2.154176 8.339383 6.266738 4.550993 4.065801 4.637474 6.424242 6.794133 2.474426 4.293380 6.643145 5.077221 6.725454 5.540042 7.785426 0.000000 10.936860 6.630028 8.296044 6.401643 5.838583 3.248477 5.019064 2.161565 4.586795 5.698250 6.321610 6.416158 6.928854 7.316643 7.132928 8.670240 2.191884 7.790920 3.173765 7.068587 8.509696 9.181678 1.078339 5.812544 6.634518 7.204918 5.670355 7.678982 6.268328 6.751285 9.424888 2.746081 8.558993 8.396323 7.316277 4.183931 9.162688 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2932606 0.1614332 0.1168190 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= 1.59D-06 NBF= 1040 NBsUse= 1036 1.00D-06 EigRej= 9.68D-07 NBFU= 1036 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1158 1154 1155 1155 1158 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21311809572 -1580.28870812153 -0.075590025817 -1580.28867032921 0.000037792328 -1580.28929785900 -0.000627529798 -1580.28933643671 -0.000038577708 -1580.28934006667 -0.000003629959 -1580.28934132151 -0.000001254835 -1580.28934135655 -0.000000035047 -1580.28934136366 -0.000000007104 -1580.28934136395 -0.000000000294 -1580.28934136400 -0.000000000055 -1580.28934136 11 1.574465395901e+03 -7.980027337099e+03 2.692926345899e+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. PT35346S Sun Dec 12 16:45:38 2021 GINC-DEPAZ12 PAULAPLA 12-Dec-2021 0 Single Point triflumizole_E CONF55 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2893414 RMSD=7.043e-09 Dipole=-0.8086028,2.1345482,-0.2268802 Quadrupole=-17.0576758,5.8864524,11.1712234,7.2953991,-2.8162115,-1.4917636 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.8819047807 1.9366209455 -0.041917858 0 -0.6026134484 -2.1649598625 1.410587829 0 -2.6970308803 -2.6321520739 1.0796921382 0 -1.2548774627 -2.939976191 -0.5115370746 0 2.3873697085 1.2815742402 1.4029088204 0 2.6665102567 -1.0301139894 -0.4142601163 0 0.4610917298 -0.5703708098 -0.843678566 0 4.7586897982 -1.7793331485 -0.2791500249 0 1.4378219706 -0.4549797016 -0.0358869023 0 1.4219214646 0.2456260848 1.3152077185 0 2.0844621496 2.4177681479 0.5687599053 0 -0.785067602 0.0272264637 -0.5881375959 0 3.1456393548 3.4781836571 0.7919711777 0 -1.8373655046 -0.6905833349 0.008386638 0 -1.0271033946 1.3355429616 -1.020803937 0 -3.0926373374 -0.1061813829 0.1777259127 0 2.9854898868 -1.5522676741 -1.6668597597 0 2.8823661748 4.7204468649 -0.0619776267 0 3.7859789246 -1.1985997549 0.3760396777 0 -1.6060254397 -2.0941634888 0.492032351 0 -2.2733515278 1.9251873831 -0.8534980053 0 -3.2957983556 1.1956261259 -0.2556330357 0 4.2643265926 -1.9999975032 -1.5617207913 0 1.6566299272 -0.4809183616 2.0952034162 0 0.4155998104 0.629978251 1.4988228569 0 1.0879106316 2.7968149345 0.8276179004 0 2.0655600558 2.1081872821 -0.4841986449 0 3.160996741 3.7467856824 1.8533218966 0 4.1258773171 3.0548018216 0.5497475372 0 -0.2221737818 1.891434605 -1.4841146958 0 -3.8942075686 -0.6603333601 0.6456465334 0 2.2845505326 -1.5416371258 -2.4821329507 0 1.9128332002 5.1671719392 0.1795366888 0 3.6514279433 5.4786926212 0.1055761903 0 2.8814363895 4.4738931577 -1.1283075389 0 3.822806835 -0.8862763382 1.405294118 0 -2.4423174857 2.942032454 -1.1841324478 0 4.8658447609 -2.465508764 -2.3261102202