Gaussian 16 GINC-DEPAZ20 PAULAPLA Optimization triflumizole_E CONF10 water EM64L-G16RevC.01 13-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 89 89 604 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C15H15ClF3N3O)] C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 330.62820959999976 0 1 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2950890/Gau-1719.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2950890/" chk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/water/CONF10/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 CONF10 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 1.729 1.3379 1.3427 1.3361 1.3981 1.4214 1.3962 1.3804 1.3669 1.266 1.3895 1.2976 1.376 1.5146 1.0953 1.0939 1.5203 1.0972 1.093 1.4006 1.3933 1.5219 1.0914 1.0931 1.3873 1.4982 1.3831 1.0823 1.3843 1.0808 1.354 1.0758 1.0916 1.0896 1.0914 1.0766 1.3842 1.0813 1.078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 116.1611 125.5995 127.7291 106.6468 122.5398 105.5923 116.6473 116.6286 126.723 114.2428 111.3675 107.435 108.3413 108.4911 106.6584 114.2254 110.2912 105.8861 110.4466 108.8921 106.7243 120.5762 120.5756 118.6191 110.5188 111.3297 109.3166 109.007 109.9149 106.6763 120.4543 119.62 119.913 121.1456 119.5004 119.3452 119.6086 120.8829 119.5084 105.3326 122.3509 132.3018 111.5679 111.0672 111.428 107.4362 107.5544 107.5815 111.7239 123.2327 124.9904 106.851 106.774 112.4282 106.6096 111.6157 112.1838 119.3044 119.8054 120.8902 119.3531 119.7859 120.8607 110.696 121.7336 127.57 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -76.1593 46.9862 163.4426 94.7388 -30.3451 -145.446 -21.6659 157.9991 160.3841 -19.9509 -178.4272 0.3394 -0.1194 178.6472 178.9432 -3.5874 0.6828 178.1523 -177.645 2.7286 -118.0385 67.5362 -0.9332 -178.3495 0.854 -178.9217 -40.1912 -164.9596 79.6163 139.4353 14.6668 -100.7573 172.7333 -65.9709 51.6302 -62.2651 59.0307 176.6318 54.6191 175.9149 -66.4839 -175.5603 5.7383 -1.0275 -179.729 175.1405 -3.7746 0.6077 -178.3074 58.8808 178.7187 -61.3532 -63.7815 56.0564 175.9845 179.628 -60.5341 59.394 0.9062 -179.1841 179.6039 -0.4864 -59.5362 60.5218 -179.899 121.7552 -118.1868 1.3924 -0.0665 179.894 178.8502 -1.1892 179.473 -0.351 -0.4379 179.7381 -0.4433 179.3161 -179.0344 0.7249 -179.8916 -0.0685 0.1483 179.9714 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2186.3309096195 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= 1.53D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 7.59D-07 NBFU= 602 Berny optimization. local minimum Step number 18 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00211 0.00405 0.00440 0.00545 0.00784 0.01547 0.01669 0.01914 0.01951 0.02109 0.02224 0.02259 0.02265 0.02283 0.02296 0.02303 0.02315 0.02324 0.02449 0.02518 0.03045 0.03707 0.03822 0.04441 0.04919 0.05101 0.05229 0.05551 0.05570 0.05621 0.06860 0.07429 0.07680 0.08209 0.10625 0.11067 0.11707 0.12018 0.12483 0.14042 0.15312 0.15900 0.15960 0.15982 0.15998 0.16002 0.16010 0.16022 0.16063 0.16277 0.19649 0.21711 0.22405 0.22727 0.23407 0.23603 0.23837 0.24024 0.24629 0.24861 0.24940 0.25002 0.25067 0.25357 0.25901 0.28897 0.29459 0.29813 0.30573 0.31687 0.32924 0.33899 0.33942 0.34146 0.34379 0.34507 0.34517 0.34647 0.34783 0.34927 0.35715 0.35819 0.35833 0.35942 0.36250 0.36522 0.36645 0.37866 0.41233 0.43044 0.43524 0.44628 0.45526 0.46633 0.47007 0.47509 0.48330 0.48536 0.49016 0.49707 0.51853 0.53164 0.55402 0.56845 0.58628 0.65148 0.77635 0.88427 -1.96016472e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.33141 2.56878 2.56600 2.55740 2.67953 2.73280 2.66476 2.63308 2.60543 2.40684 2.64595 2.47475 2.63064 2.87716 2.06402 2.06564 2.88154 2.07091 2.06598 2.66119 2.64644 2.89208 2.06298 2.06911 2.63315 2.84096 2.62533 2.04699 2.62350 2.04254 2.56905 2.03240 2.06785 2.06571 2.06860 2.03327 2.62716 2.04566 2.03774 2.01697 2.19894 2.22311 1.85951 2.14291 1.84138 2.03936 2.02561 2.21802 1.99063 1.93242 1.86264 1.89496 1.89320 1.88694 1.97189 1.91023 1.83818 1.93726 1.91668 1.88528 2.09810 2.11438 2.06667 1.93683 1.92436 1.89468 1.90996 1.92633 1.87052 2.10760 2.09282 2.08268 2.11498 2.07448 2.09372 2.08085 2.10112 2.10121 1.84275 2.12522 2.31505 1.93891 1.93570 1.94090 1.88084 1.88234 1.88269 1.94967 2.13866 2.19463 1.85365 1.85302 1.96458 1.85582 1.96286 1.96513 2.07950 2.09770 2.10597 2.07943 2.08727 2.11649 1.93134 2.12163 2.23020 -1.24786 0.89548 2.94508 1.67598 -0.49222 -2.51512 -0.30856 2.81291 2.90263 -0.25908 -3.09078 0.03384 -0.00688 3.11775 3.09709 -0.06614 0.01424 3.13419 -3.12059 0.04366 -2.10322 1.13641 -0.01513 -3.13425 0.01056 -3.12576 -0.82449 -2.98813 1.24846 2.29460 0.13096 -1.91564 3.02954 -1.13451 0.90966 -1.10031 1.01882 3.06299 0.98314 3.10226 -1.13675 -3.07345 0.08170 -0.02724 3.12790 3.06380 -0.07310 0.01853 -3.11837 1.04160 3.13298 -1.05516 -1.08596 1.00542 3.10046 -3.14037 -1.04899 1.04605 0.01901 -3.12414 -3.13606 0.00398 -1.09592 0.99714 3.09340 2.05903 -2.13109 -0.03483 -0.00170 3.13697 3.13515 -0.00936 3.13744 -0.00156 -0.00259 3.14159 -0.00204 3.13387 -3.12402 0.01189 3.13713 -0.00707 -0.00153 3.13746 -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 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0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00001 -0.00001 0.00002 0.00001 -0.00006 -0.00008 -0.00006 -0.00007 -0.00010 -0.00008 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00004 -0.00005 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00004 0.00005 0.00004 0.00005 0.00006 0.00006 -0.00000 0.00005 0.00007 0.00012 0.00000 0.00002 -0.00006 -0.00004 0.00006 -0.00005 0.00012 0.00001 0.00004 -0.00002 -0.00002 -0.00003 -0.00013 -0.00001 0.00009 0.00004 -0.00008 -0.00008 -0.00007 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00006 0.00006 0.00006 0.00006 0.00005 0.00006 0.00006 0.00005 0.00006 0.00000 -0.00001 0.00002 0.00000 -0.00010 -0.00012 -0.00010 -0.00011 -0.00014 -0.00012 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00004 -0.00003 0.00002 0.00001 0.00001 0.00001 0.00001 3.33140 2.56878 2.56598 2.55740 2.67952 2.73281 2.66477 2.63308 2.60543 2.40684 2.64595 2.47475 2.63064 2.87716 2.06402 2.06564 2.88152 2.07091 2.06599 2.66118 2.64644 2.89209 2.06298 2.06911 2.63315 2.84097 2.62533 2.04699 2.62350 2.04254 2.56905 2.03240 2.06785 2.06571 2.06860 2.03327 2.62716 2.04566 2.03774 2.01696 2.19895 2.22310 1.85951 2.14291 1.84138 2.03936 2.02560 2.21802 1.99064 1.93241 1.86266 1.89497 1.89319 1.88693 1.97189 1.91022 1.83819 1.93726 1.91668 1.88528 2.09809 2.11438 2.06667 1.93682 1.92438 1.89468 1.90996 1.92633 1.87053 2.10760 2.09281 2.08269 2.11498 2.07448 2.09372 2.08085 2.10113 2.10121 1.84276 2.12522 2.31505 1.93890 1.93570 1.94091 1.88084 1.88235 1.88269 1.94967 2.13866 2.19463 1.85365 1.85303 1.96457 1.85584 1.96286 1.96513 2.07951 2.09770 2.10597 2.07943 2.08727 2.11648 1.93134 2.12164 2.23020 -1.24782 0.89554 2.94512 1.67603 -0.49217 -2.51506 -0.30857 2.81296 2.90270 -0.25896 -3.09078 0.03386 -0.00693 3.11770 3.09715 -0.06619 0.01436 3.13420 -3.12055 0.04364 -2.10325 1.13638 -0.01526 -3.13426 0.01065 -3.12572 -0.82458 -2.98821 1.24839 2.29457 0.13093 -1.91565 3.02954 -1.13452 0.90966 -1.10033 1.01880 3.06298 0.98312 3.10225 -1.13676 -3.07345 0.08168 -0.02724 3.12789 3.06380 -0.07311 0.01852 -3.11838 1.04166 3.13304 -1.05510 -1.08591 1.00548 3.10052 -3.14032 -1.04894 1.04611 0.01901 -3.12415 -3.13604 0.00398 -1.09602 0.99701 3.09330 2.05892 -2.13123 -0.03495 -0.00170 3.13697 3.13516 -0.00936 3.13743 -0.00157 -0.00259 -3.14159 -0.00206 3.13390 -3.12405 0.01191 3.13714 -0.00706 -0.00151 3.13747 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000295 0.000075 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.046900e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7629 1.3593 1.3579 1.3533 1.4179 1.4461 1.4101 1.3934 1.3787 1.2736 1.4002 1.3096 1.3921 1.5225 1.0922 1.0931 1.5248 1.0959 1.0933 1.4082 1.4004 1.5304 1.0917 1.0949 1.3934 1.5034 1.3893 1.0832 1.3883 1.0809 1.3595 1.0755 1.0943 1.0931 1.0947 1.076 1.3902 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 38 115.5637 125.9901 127.3747 106.5421 122.7797 105.5035 116.8465 116.0589 127.0829 114.0548 110.7195 106.7216 108.5734 108.4721 108.1137 112.9812 109.448 105.3201 110.9967 109.8176 108.0184 120.2121 121.1449 118.4114 110.9722 110.258 108.5572 109.4326 110.3706 107.1732 120.7565 119.91 119.329 121.1795 118.8587 119.9612 119.2238 120.3855 120.3906 105.5821 121.7659 132.6428 111.0914 110.9073 111.2054 107.7641 107.8503 107.87 111.7078 122.5362 125.7431 106.2065 106.1703 112.5624 106.3307 112.4636 112.5936 119.1468 120.1896 120.6634 119.1424 119.5916 121.2658 110.6574 121.5607 127.7811 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -71.4972 51.3074 168.7407 96.0265 -28.2024 -144.1058 -17.6794 161.168 166.3086 -14.844 -177.0887 1.9389 -0.3939 178.6337 177.4503 -3.7894 0.8156 179.5759 -178.7964 2.5015 -120.5058 65.1116 -0.8671 -179.5794 0.6049 -179.0929 -47.24 -171.2073 71.5312 131.4709 7.5036 -109.7579 173.5801 -65.0027 52.1196 -63.0432 58.374 175.4963 56.3295 177.7467 -65.131 -176.0954 4.6812 -1.561 179.2156 175.5427 -4.1884 1.0615 -178.6696 59.6791 179.5067 -60.4564 -62.2212 57.6065 177.6434 -179.9302 -60.1026 59.9343 1.0893 -178.9999 -179.6829 0.2279 -62.7917 57.1317 177.2388 117.9739 -122.1027 -1.9957 -0.0972 179.7353 179.631 -0.5365 179.7623 -0.0893 -0.1486 -180.0001 -0.1169 179.5573 -178.993 0.6812 179.7441 -0.405 -0.0876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0439530923 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 6.059190 0.000000 6.023256 2.152760 0.000000 5.146154 2.146436 2.147947 0.000000 7.754057 5.634614 4.251053 6.237004 0.000000 8.050340 4.383565 4.135323 5.902931 2.849603 0.000000 5.896854 2.858971 2.952196 4.174880 3.566255 2.266630 0.000000 10.234793 6.237674 6.027167 7.880639 4.034982 2.205763 4.443708 0.000000 6.710539 3.838221 3.376822 5.036594 2.446959 1.396164 1.266028 3.554267 0.000000 6.646791 4.928882 3.890824 5.630579 1.398050 2.477704 2.488004 4.217754 1.514636 0.000000 7.827601 5.343232 3.586316 5.634893 1.421439 3.531325 3.979327 4.733771 3.113990 2.393193 0.000000 4.510252 2.963088 2.958759 3.645361 4.135010 3.580193 1.389508 5.775695 2.329379 2.919961 4.435499 0.000000 8.598937 4.922694 3.354851 5.482940 2.470897 3.320404 4.106066 4.226964 3.356490 3.296774 1.520321 4.850466 0.000000 3.983974 2.358853 2.351471 2.354041 4.920416 4.567777 2.423288 6.752457 3.398215 3.920135 4.832713 1.400592 5.118012 0.000000 3.981580 4.269600 4.258425 4.755904 4.598528 4.324326 2.416904 6.418397 3.053453 3.239680 5.166153 1.393256 5.857780 2.402537 0.000000 2.693067 3.439963 3.410174 2.694894 5.917123 5.871839 3.689613 8.072848 4.620311 4.890847 5.806654 2.419891 6.267961 1.387288 2.771306 0.000000 8.674895 4.073924 4.300989 5.894577 4.059328 1.380444 2.799802 2.245802 2.469565 3.767989 4.442375 4.180952 3.783770 4.947279 5.119311 6.316054 0.000000 9.119902 5.392848 3.628109 5.530790 3.785718 4.760098 5.261311 5.574613 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5.837556 1.075499 5.161373 3.245268 4.025482 6.253279 6.590054 2.232899 4.848064 4.791927 5.043332 5.928241 3.137165 4.365330 5.064472 6.467653 0.000000 8.038223 4.741178 2.705919 4.303696 4.153883 5.131129 4.960418 6.339849 4.761259 4.768518 2.775359 5.216061 2.178276 4.845200 6.345137 5.697651 5.410078 1.094259 5.752262 4.006598 7.025813 6.727716 6.129848 4.730883 5.822780 2.611290 3.071034 2.520849 3.083248 6.892082 5.801231 5.352333 0.000000 9.547527 5.313073 3.687036 5.425614 4.637574 5.067339 5.542315 5.695311 5.187119 5.423771 3.472802 6.176281 2.175114 5.993460 7.389507 7.048824 5.043281 1.093125 5.461279 4.993707 8.274793 8.109543 5.425273 5.714389 6.387711 3.795653 3.740189 2.488284 2.519727 7.791404 7.212147 5.092796 1.766980 0.000000 9.428310 6.287083 4.290153 6.055238 4.096371 5.531182 5.979170 6.218810 5.422876 5.151764 2.783395 6.422167 2.180004 6.321254 7.426654 7.214934 5.921825 1.094657 5.734732 5.634925 8.208478 8.098712 6.308022 5.326487 6.060224 3.178361 2.541439 3.072947 2.523903 7.783719 7.420842 6.150580 1.769189 1.768494 0.000000 9.278787 6.544415 5.736990 7.719643 2.551232 2.157387 4.045354 2.125771 2.822286 2.696857 3.739525 5.103943 3.922942 6.222079 5.464669 7.392557 3.251463 5.437636 1.075960 6.444899 6.765302 7.612152 3.200309 3.781029 2.443690 4.471132 4.301140 3.833954 3.511840 4.941726 8.275163 4.228592 6.026367 5.885006 5.837957 0.000000 2.876516 6.029105 6.034177 6.020471 6.231793 6.449045 4.584331 8.519758 5.145136 4.974928 6.678185 3.409062 7.617060 3.872780 2.148120 3.402343 7.296800 8.470282 7.361514 5.376101 1.082519 2.153978 8.481344 4.177078 5.004601 5.938269 7.371133 7.199624 8.360955 2.474614 4.293015 7.121331 7.976839 9.237194 9.069513 7.261202 0.000000 10.930632 5.946470 6.097362 7.780445 5.699854 3.247851 5.013772 2.161488 4.584562 5.685903 6.060630 6.405053 5.107884 7.115213 7.317291 8.499675 2.192534 6.137425 3.174185 6.636517 8.666053 9.175255 1.078325 6.602329 5.940918 6.643225 6.855138 4.426667 4.672137 7.098208 9.152499 2.749380 6.751370 5.837354 6.902660 4.184926 9.422834 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3800714 0.1455669 0.1354145 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= 618 618 618 618 618 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 2192.6667334669 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 -0.0456026086 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 2125.2089192853 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 -0.0429022692 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 2152.1582034531 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 -0.0416251216 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 2175.8083568889 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 -0.0439209206 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 2184.2247926236 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 -0.0452569824 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 2177.8529584044 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 -0.0443437543 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 2178.0070125852 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 -0.0444240922 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 2178.1990765604 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 -0.0444535010 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 2178.5339539221 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 -0.0444963297 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 2178.6017790951 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 -0.0445051243 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 2178.7463278212 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 -0.0445033640 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 2178.8720561191 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 -0.0445054250 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 2178.8339739857 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 -0.0444979473 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 2178.8542158583 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 -0.0444955812 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 2178.8504529986 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 -0.0444950222 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 2178.8644867962 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 -0.0444961704 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 2178.8804101037 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 -0.0444973565 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= 1.64D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.00D-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= 622 621 621 622 622 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1579.69577495368 -1579.89489822776 -0.199123274087 -1580.16974363487 -0.274845407106 -1580.19235512355 -0.022611488686 -1580.20377134715 -0.011416223599 -1580.20421948942 -0.000448142271 -1580.20427714405 -0.000057654622 -1580.20428326066 -0.000006116611 -1580.20428356552 -0.000000304862 -1580.20428363084 -0.000000065319 -1580.20428363536 -0.000000004521 -1580.20428363626 -0.000000000904 -1580.20428363616 0.000000000103 -1580.20428363623 -0.000000000069 -1580.20428363610 0.000000000128 -1580.20428364 15 1.575487369261e+03 -8.088509979712e+03 2.746521883824e+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. 1.43606083e+00 -4.94342972e-01 1.19117985e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014848864 0.003781234 0.001754417 0.006389405 -0.012682908 -0.008064094 0.012546140 0.003965631 0.008888180 -0.009956837 -0.007487033 0.009716199 0.009328324 0.008169971 -0.000642394 -0.001853602 0.001035169 0.000924988 -0.002037753 -0.007639608 -0.003011928 0.015557650 0.000734291 -0.003347668 -0.000490172 0.005609578 0.000525510 -0.010380162 0.002638434 -0.007095150 -0.002375595 -0.002483886 0.011900090 -0.000764214 0.000686847 -0.000049147 0.001064551 -0.003142187 -0.002004788 -0.001494092 0.000171660 -0.000526402 0.000560797 0.003318872 -0.004367672 -0.003648010 -0.002484150 0.003586286 -0.003392154 -0.010058423 0.000221249 0.000123109 -0.001532162 0.003254730 -0.000843159 0.016535148 0.000855872 -0.006624616 0.011357829 -0.005706401 -0.000459896 0.003814065 -0.003389945 0.007629756 -0.002149456 -0.000433558 0.004126829 -0.012817818 -0.001722467 0.000875348 -0.000788429 0.000541930 0.001539604 -0.000446604 -0.000526196 -0.000605720 -0.000222965 -0.001529111 0.001055392 0.001103617 -0.000204406 -0.001662478 0.000591647 -0.001684124 0.001088710 0.001299022 -0.000875625 0.001535704 -0.000052705 0.000279086 0.000906362 -0.001019303 0.000637328 -0.000291768 0.000646233 0.000159294 -0.002362496 -0.000031014 0.000047534 0.001163538 -0.002170198 0.000052692 0.001001233 0.001734479 0.001231498 -0.001690983 -0.000176807 0.000942515 -0.000961518 0.000639818 -0.000321473 0.000251634 -0.000447892 -0.000016850 0.016535148 0.004999773 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1580.20824647041 -1580.20824708948 -0.000000619066 -1580.20824709250 -0.000000003025 -1580.20824709618 -0.000000003673 -1580.20824709635 -0.000000000171 -1580.20824709648 -0.000000000134 -1580.20824709647 0.000000000006 -1580.20824710 7 1.574853682185e+03 -8.073143381839e+03 2.739235957041e+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) PT149651.900S Mon Dec 13 10:12:45 2021 1.51531692e+00 -7.90817158e-01 1.07069585e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1580.2082471 5.265E-9 3.668E-6 -19.173591,10.1510897,9.0225013,-3.3544631,7.8022347,-3.7288286 C01 [X(C15H15Cl1F3N3O1)] -1.4242605 1.4277208 -0.0325897 0.000001394 -0.000006764 -0.000000092 0.000003488 -0.000001446 -0.000000532 -0.000001754 -0.000000977 -0.000004236 0.000003812 0.000000418 -0.000000515 -0.000005084 0.000001165 -0.000005901 0.000002509 -0.000003007 -0.000011981 0.000002243 -0.000001164 -0.000002120 0.000001284 0.000000125 -0.000012253 -0.000003439 0.000001693 0.000005763 0.000003909 0.000000080 0.000000444 0.000001452 -0.000000679 0.000001547 -0.000002807 -0.000005544 0.000004965 -0.000001744 0.000006711 -0.000003869 -0.000003584 0.000003101 -0.000001975 -0.000000627 -0.000003405 -0.000001037 0.000005487 -0.000004837 0.000000776 0.000000639 0.000002157 0.000001764 0.000000760 0.000003917 0.000002920 -0.000003009 0.000002372 0.000013680 0.000004123 -0.000003618 0.000012830 -0.000000993 -0.000005464 0.000000146 -0.000006276 -0.000002604 0.000000617 0.000003199 0.000004295 0.000005798 -0.000002853 0.000000019 -0.000001567 -0.000003641 -0.000000056 -0.000002509 -0.000000613 0.000001211 -0.000000464 -0.000001700 0.000003184 -0.000000501 0.000000660 0.000001214 -0.000000382 0.000000170 0.000003285 -0.000000583 -0.000002132 -0.000002710 -0.000000267 0.000000527 -0.000003882 0.000001594 0.000001991 0.000000298 0.000001072 0.000001824 0.000002868 -0.000000565 0.000002560 0.000004394 0.000000268 0.000000533 0.000004405 -0.000000697 -0.000001697 0.000001521 -0.000002209 -0.000002093 -0.000004548 -0.000000162 0.000001480 0.000002269 0.000000232 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-DEPAZ20 PAULAPLA Optimization triflumizole_E CONF10 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 CONF10 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/CONF10/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 1.7629 1.3593 1.3579 1.3533 1.4179 1.4461 1.4101 1.3934 1.3787 1.2736 1.4002 1.3096 1.3921 1.5225 1.0922 1.0931 1.5248 1.0959 1.0933 1.4082 1.4004 1.5304 1.0917 1.0949 1.3934 1.5034 1.3893 1.0832 1.3883 1.0809 1.3595 1.0755 1.0943 1.0931 1.0947 1.076 1.3902 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 38 115.5637 125.9901 127.3747 106.5421 122.7797 105.5035 116.8465 116.0589 127.0829 114.0548 110.7195 106.7216 108.5734 108.4721 108.1137 112.9812 109.448 105.3201 110.9967 109.8176 108.0184 120.2121 121.1449 118.4114 110.9722 110.258 108.5572 109.4326 110.3706 107.1732 120.7565 119.91 119.329 121.1795 118.8587 119.9612 119.2238 120.3855 120.3906 105.5821 121.7659 132.6428 111.0914 110.9073 111.2054 107.7641 107.8503 107.87 111.7078 122.5362 125.7431 106.2065 106.1703 112.5624 106.3307 112.4636 112.5936 119.1468 120.1896 120.6634 119.1424 119.5916 121.2658 110.6574 121.5607 127.7811 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -71.4972 51.3074 168.7407 96.0265 -28.2024 -144.1058 -17.6794 161.168 166.3086 -14.844 -177.0887 1.9389 -0.3939 178.6337 177.4503 -3.7894 0.8156 179.5759 -178.7964 2.5015 -120.5058 65.1116 -0.8671 -179.5794 0.6049 -179.0929 -47.24 -171.2073 71.5312 131.4709 7.5036 -109.7579 173.5801 -65.0027 52.1196 -63.0432 58.374 175.4963 56.3295 177.7467 -65.131 -176.0954 4.6812 -1.561 179.2156 175.5427 -4.1884 1.0615 -178.6696 59.6791 179.5067 -60.4564 -62.2212 57.6065 177.6434 -179.9302 -60.1026 59.9343 1.0893 -178.9999 -179.6829 0.2279 -62.7917 57.1317 177.2388 117.9739 -122.1027 -1.9957 -0.0972 179.7353 179.631 -0.5365 179.7623 -0.0893 -0.1486 179.9999 -0.1169 179.5573 -178.993 0.6812 179.7441 -0.405 -0.0876 179.7633 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00189 0.00215 0.00300 0.00423 0.00615 0.00693 0.01030 0.01178 0.01315 0.01532 0.01668 0.01788 0.01983 0.02084 0.02255 0.02581 0.02637 0.02685 0.02758 0.02987 0.03546 0.03608 0.03895 0.04330 0.04473 0.04515 0.04747 0.05178 0.05626 0.05817 0.05946 0.06318 0.06950 0.08129 0.09813 0.09904 0.10435 0.10601 0.10729 0.11210 0.11337 0.11981 0.12012 0.12039 0.12060 0.12502 0.13668 0.14219 0.14541 0.15495 0.15811 0.16728 0.18132 0.18536 0.19328 0.19581 0.19842 0.20842 0.21862 0.22774 0.23180 0.23590 0.23707 0.23903 0.23971 0.25054 0.26741 0.27370 0.27768 0.28749 0.28882 0.30213 0.31378 0.31856 0.32461 0.32600 0.32755 0.32904 0.33021 0.33170 0.33592 0.33939 0.34081 0.34417 0.35544 0.35922 0.36010 0.36245 0.36508 0.37130 0.37319 0.37794 0.38794 0.39204 0.39988 0.41430 0.42147 0.44021 0.45289 0.46431 0.46662 0.47622 0.49225 0.50401 0.51209 0.57773 0.61636 0.86566 Angle between quadratic step and forces= 69.82 degrees. 1 2 0.00008326 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 3.33141 2.56878 2.56600 2.55740 2.67953 2.73280 2.66476 2.63308 2.60543 2.40684 2.64595 2.47475 2.63064 2.87716 2.06402 2.06564 2.88154 2.07091 2.06598 2.66119 2.64644 2.89208 2.06298 2.06911 2.63315 2.84096 2.62533 2.04699 2.62350 2.04254 2.56905 2.03240 2.06785 2.06571 2.06860 2.03327 2.62716 2.04566 2.03774 2.01697 2.19894 2.22311 1.85951 2.14291 1.84138 2.03936 2.02561 2.21802 1.99063 1.93242 1.86264 1.89496 1.89320 1.88694 1.97189 1.91023 1.83818 1.93726 1.91668 1.88528 2.09810 2.11438 2.06667 1.93683 1.92436 1.89468 1.90996 1.92633 1.87052 2.10760 2.09282 2.08268 2.11498 2.07448 2.09372 2.08085 2.10112 2.10121 1.84275 2.12522 2.31505 1.93891 1.93570 1.94090 1.88084 1.88234 1.88269 1.94967 2.13866 2.19463 1.85365 1.85302 1.96458 1.85582 1.96286 1.96513 2.07950 2.09770 2.10597 2.07943 2.08727 2.11649 1.93134 2.12163 2.23020 -1.24786 0.89548 2.94508 1.67598 -0.49222 -2.51512 -0.30856 2.81291 2.90263 -0.25908 -3.09078 0.03384 -0.00688 3.11775 3.09709 -0.06614 0.01424 3.13419 -3.12059 0.04366 -2.10322 1.13641 -0.01513 -3.13425 0.01056 -3.12576 -0.82449 -2.98813 1.24846 2.29460 0.13096 -1.91564 3.02954 -1.13451 0.90966 -1.10031 1.01882 3.06299 0.98314 3.10226 -1.13675 -3.07345 0.08170 -0.02724 3.12790 3.06380 -0.07310 0.01853 -3.11837 1.04160 3.13298 -1.05516 -1.08596 1.00542 3.10046 -3.14037 -1.04899 1.04605 0.01901 -3.12414 -3.13606 0.00398 -1.09592 0.99714 3.09340 2.05903 -2.13109 -0.03483 -0.00170 3.13697 3.13515 -0.00936 3.13744 -0.00156 -0.00259 3.14159 -0.00204 3.13387 -3.12402 0.01189 3.13713 -0.00707 -0.00153 3.13746 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 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-0.00002 -0.00001 -0.00001 0.00002 0.00008 0.00011 0.00017 0.00003 0.00004 -0.00004 -0.00003 0.00001 -0.00008 0.00009 -0.00001 0.00004 -0.00003 -0.00002 -0.00000 -0.00009 0.00001 0.00006 0.00002 -0.00008 -0.00009 -0.00006 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00004 -0.00001 0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 0.00009 0.00009 0.00009 0.00008 0.00008 0.00008 0.00008 0.00008 0.00008 -0.00001 -0.00002 0.00004 0.00003 -0.00017 -0.00019 -0.00016 -0.00022 -0.00025 -0.00022 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00004 -0.00003 0.00002 0.00002 0.00002 0.00003 0.00003 3.33139 2.56880 2.56597 2.55739 2.67952 2.73281 2.66478 2.63308 2.60543 2.40684 2.64596 2.47476 2.63064 2.87716 2.06402 2.06564 2.88152 2.07091 2.06599 2.66118 2.64644 2.89209 2.06298 2.06911 2.63314 2.84098 2.62533 2.04699 2.62350 2.04254 2.56905 2.03240 2.06785 2.06571 2.06860 2.03327 2.62716 2.04566 2.03774 2.01697 2.19895 2.22310 1.85951 2.14291 1.84138 2.03935 2.02561 2.21802 1.99065 1.93242 1.86265 1.89496 1.89319 1.88693 1.97189 1.91023 1.83819 1.93726 1.91668 1.88527 2.09811 2.11437 2.06666 1.93682 1.92438 1.89469 1.90996 1.92633 1.87052 2.10761 2.09281 2.08269 2.11498 2.07448 2.09371 2.08085 2.10112 2.10121 1.84275 2.12522 2.31505 1.93890 1.93570 1.94090 1.88084 1.88235 1.88269 1.94967 2.13866 2.19462 1.85365 1.85303 1.96455 1.85584 1.96287 1.96513 2.07951 2.09770 2.10597 2.07943 2.08727 2.11648 1.93134 2.12164 2.23019 -1.24782 0.89553 2.94512 1.67596 -0.49224 -2.51513 -0.30855 2.81299 2.90274 -0.25891 -3.09075 0.03388 -0.00692 3.11772 3.09711 -0.06622 0.01432 3.13418 -3.12055 0.04363 -2.10324 1.13641 -0.01523 -3.13425 0.01062 -3.12574 -0.82457 -2.98822 1.24839 2.29459 0.13095 -1.91563 3.02955 -1.13450 0.90968 -1.10031 1.01882 3.06300 0.98314 3.10227 -1.13674 -3.07340 0.08169 -0.02722 3.12788 3.06377 -0.07313 0.01851 -3.11839 1.04168 3.13307 -1.05508 -1.08588 1.00550 3.10054 -3.14029 -1.04890 1.04614 0.01900 -3.12416 -3.13602 0.00401 -1.09609 0.99694 3.09324 2.05881 -2.13134 -0.03505 -0.00170 3.13696 3.13515 -0.00937 3.13743 -0.00157 -0.00260 3.14159 -0.00205 3.13390 -3.12404 0.01191 3.13715 -0.00705 -0.00150 3.13749 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000478 0.000083 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.254518e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7629 1.3593 1.3579 1.3533 1.4179 1.4461 1.4101 1.3934 1.3787 1.2736 1.4002 1.3096 1.3921 1.5225 1.0922 1.0931 1.5248 1.0959 1.0933 1.4082 1.4004 1.5304 1.0917 1.0949 1.3934 1.5034 1.3893 1.0832 1.3883 1.0809 1.3595 1.0755 1.0943 1.0931 1.0947 1.076 1.3902 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 38 115.5637 125.9901 127.3747 106.5421 122.7797 105.5035 116.8465 116.0589 127.0829 114.0548 110.7195 106.7216 108.5734 108.4721 108.1137 112.9812 109.448 105.3201 110.9967 109.8176 108.0184 120.2121 121.1449 118.4114 110.9722 110.258 108.5572 109.4326 110.3706 107.1732 120.7565 119.91 119.329 121.1795 118.8587 119.9612 119.2238 120.3855 120.3906 105.5821 121.7659 132.6428 111.0914 110.9073 111.2054 107.7641 107.8503 107.87 111.7078 122.5362 125.7431 106.2065 106.1703 112.5624 106.3307 112.4636 112.5936 119.1468 120.1896 120.6634 119.1424 119.5916 121.2658 110.6574 121.5607 127.7811 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -71.4972 51.3074 168.7407 96.0265 -28.2024 -144.1058 -17.6794 161.168 166.3086 -14.844 -177.0887 1.9389 -0.3939 178.6337 177.4503 -3.7894 0.8156 179.5759 -178.7964 2.5015 -120.5058 65.1116 -0.8671 -179.5794 0.6049 -179.0929 -47.24 -171.2073 71.5312 131.4709 7.5036 -109.7579 173.5801 -65.0027 52.1196 -63.0432 58.374 175.4963 56.3295 177.7467 -65.131 -176.0954 4.6812 -1.561 179.2156 175.5427 -4.1884 1.0615 -178.6696 59.6791 179.5067 -60.4564 -62.2212 57.6065 177.6434 -179.9302 -60.1026 59.9343 1.0893 -178.9999 -179.6829 0.2279 -62.7917 57.1317 177.2388 117.9739 -122.1027 -1.9957 -0.0972 179.7353 179.631 -0.5365 179.7623 -0.0893 -0.1486 179.9999 -0.1169 179.5573 -178.993 0.6812 179.7441 -0.405 -0.0876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2178.8804101037 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 -0.0444973565 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.076433 0.000000 6.113998 2.173003 0.000000 5.178266 2.168853 2.169952 0.000000 7.732470 5.738543 4.250953 6.217857 0.000000 8.126860 4.499284 4.105798 5.949228 2.907274 0.000000 5.952200 2.936723 2.918881 4.207159 3.560831 2.287531 0.000000 10.340152 6.350368 5.959093 7.907427 4.100087 2.225214 4.492169 0.000000 6.771237 3.961017 3.393188 5.095462 2.467512 1.410132 1.273643 3.585227 0.000000 6.715529 5.087453 3.998994 5.729130 1.417947 2.488546 2.505747 4.226264 1.522527 0.000000 7.651248 5.340569 3.477804 5.470162 1.446135 3.579685 3.883826 4.825265 3.094020 2.423130 0.000000 4.554351 3.016936 2.970608 3.677831 4.111291 3.612668 1.400176 5.834763 2.348123 2.950452 4.291479 0.000000 8.446785 4.908845 3.170821 5.302428 2.477569 3.353486 4.009583 4.293911 3.333232 3.320270 1.524844 4.720113 0.000000 4.020227 2.382468 2.379905 2.378008 4.896128 4.602416 2.434758 6.796925 3.432427 3.985689 4.666328 1.408241 4.956931 0.000000 4.021273 4.314325 4.290618 4.789552 4.575641 4.368118 2.439272 6.507166 3.069504 3.244878 5.028894 1.400437 5.744551 2.412688 0.000000 2.723769 3.436926 3.462103 2.706393 5.885334 5.915027 3.711023 8.129025 4.659383 4.958186 5.620313 2.435502 6.093571 1.393404 2.787549 0.000000 8.754900 4.179642 4.247753 5.944150 4.132794 1.393367 2.825629 2.263037 2.497838 3.802341 4.508534 4.217674 3.843151 4.983099 5.167310 6.359876 0.000000 8.833924 5.237491 3.324967 5.173358 3.814559 4.772345 5.100069 5.644223 4.667724 4.657396 2.517509 5.603139 1.530423 5.472096 6.715728 6.461635 5.039806 0.000000 9.237418 5.844986 5.255909 7.219537 2.941924 1.378736 3.588345 1.309582 2.499948 2.945592 3.863620 4.829194 3.683928 5.877208 5.398973 7.147878 2.221785 5.172047 0.000000 5.219045 1.359341 1.357868 1.353320 5.140767 4.632969 2.865804 6.649404 3.775875 4.543397 4.595970 2.520838 4.449134 1.503374 3.794940 2.500776 4.689944 4.680910 5.929454 0.000000 2.731504 4.976199 4.978837 4.967466 5.624521 5.732118 3.711664 7.885314 4.397387 4.385716 5.930544 2.430189 6.754729 2.790268 1.389264 2.421474 6.502226 7.550803 6.757593 4.293602 0.000000 1.762906 4.607951 4.629045 4.094578 6.188599 6.373043 4.189503 8.590365 5.032039 5.109484 6.174849 2.791458 6.889995 2.399548 2.396700 1.388296 6.995870 7.423793 7.510946 3.774167 1.390232 0.000000 10.070627 5.450675 5.415623 7.200647 4.680975 2.192561 4.119957 1.392077 3.562952 4.618688 5.144959 5.518664 4.355682 6.323409 6.380637 7.700764 1.359481 5.547456 2.151156 5.984285 7.744564 8.308280 0.000000 5.744973 4.965440 3.796119 5.253062 2.073501 3.386518 2.641876 5.279847 2.137856 1.092233 2.641283 2.527376 3.748587 3.411414 2.657033 4.164440 4.591460 4.853767 4.015650 4.190072 3.575799 4.218918 5.553534 0.000000 7.121565 5.938112 5.046630 6.695157 2.024185 2.835366 3.126084 4.262692 2.137184 1.093090 3.321096 3.561775 4.239160 4.767703 3.489395 5.650664 4.214005 5.638464 2.960921 5.481461 4.621785 5.575511 4.864634 1.769237 0.000000 6.651445 4.820100 2.871437 4.645939 2.085083 3.963826 3.601752 5.566568 3.126053 2.498914 1.095878 3.672680 2.173389 3.842962 4.411761 4.660450 4.859785 2.800166 4.536893 3.871797 5.146848 5.239716 5.718870 2.266058 3.502597 0.000000 8.272823 6.348958 4.374078 6.272478 2.030269 4.536248 4.953568 5.503000 4.120551 3.231250 1.093272 5.274638 2.156562 5.593088 5.899208 6.420835 5.480009 2.727591 4.594165 5.528215 6.695968 6.917143 5.972248 3.374873 3.960766 1.771267 0.000000 8.047771 3.960685 2.527026 4.683035 2.785200 2.680845 3.194674 3.906821 2.710882 3.180179 2.160944 4.049064 1.091682 4.297441 5.201955 5.552909 2.957880 2.155381 3.344185 3.701899 6.282634 6.414790 3.678624 3.638312 4.129637 2.503218 3.062776 0.000000 9.407643 5.717699 4.172026 6.322636 2.663893 3.372418 4.601465 3.711241 3.730538 3.697025 2.141661 5.492503 1.094926 5.891924 6.447827 7.078558 3.816719 2.169713 3.303882 5.412204 7.551340 7.812900 3.979075 4.350026 4.424338 3.062068 2.504532 1.759685 0.000000 4.877673 5.039345 5.008394 5.759975 4.453723 4.130593 2.660320 6.104833 2.970900 3.046104 5.202731 2.144512 5.966234 3.392479 1.083218 3.870730 5.049244 7.114030 4.979174 4.662044 2.146282 3.381145 6.133300 2.699219 2.951894 4.776533 6.045594 5.456697 6.515994 0.000000 2.858870 3.661174 3.702762 2.340817 6.644245 6.736680 4.584349 8.918076 5.539420 5.850343 6.182962 3.415755 6.553877 2.152546 3.868400 1.080867 7.072756 6.684018 7.989351 2.703114 3.399267 2.147995 8.412300 5.050917 6.616533 5.175530 6.921796 6.043561 7.592158 4.951589 0.000000 8.319148 3.293829 3.791896 5.223406 4.725640 2.162408 2.632029 3.321938 2.797625 4.255009 4.895570 3.916072 4.171568 4.469223 5.003682 5.837556 1.075499 5.161373 3.245268 4.025482 6.253279 6.590054 2.232899 4.848064 4.791927 5.043332 5.928241 3.137165 4.365330 5.064472 6.467653 0.000000 8.038223 4.741178 2.705919 4.303696 4.153883 5.131129 4.960418 6.339849 4.761259 4.768518 2.775359 5.216061 2.178276 4.845200 6.345137 5.697651 5.410078 1.094259 5.752262 4.006598 7.025813 6.727716 6.129848 4.730883 5.822780 2.611290 3.071034 2.520849 3.083248 6.892082 5.801231 5.352333 0.000000 9.547527 5.313073 3.687036 5.425614 4.637574 5.067339 5.542315 5.695311 5.187119 5.423771 3.472802 6.176281 2.175114 5.993460 7.389507 7.048824 5.043281 1.093125 5.461279 4.993707 8.274793 8.109543 5.425273 5.714389 6.387711 3.795653 3.740189 2.488284 2.519727 7.791404 7.212147 5.092796 1.766980 0.000000 9.428310 6.287083 4.290153 6.055238 4.096371 5.531182 5.979170 6.218810 5.422876 5.151764 2.783395 6.422167 2.180004 6.321254 7.426654 7.214934 5.921825 1.094657 5.734732 5.634925 8.208478 8.098712 6.308022 5.326487 6.060224 3.178361 2.541439 3.072947 2.523903 7.783719 7.420842 6.150580 1.769189 1.768494 0.000000 9.278787 6.544415 5.736990 7.719643 2.551232 2.157387 4.045354 2.125771 2.822286 2.696857 3.739525 5.103943 3.922942 6.222079 5.464669 7.392557 3.251463 5.437636 1.075960 6.444899 6.765302 7.612152 3.200309 3.781029 2.443690 4.471132 4.301140 3.833954 3.511840 4.941726 8.275163 4.228592 6.026367 5.885006 5.837957 0.000000 2.876516 6.029105 6.034177 6.020471 6.231793 6.449045 4.584331 8.519758 5.145136 4.974928 6.678185 3.409062 7.617060 3.872780 2.148120 3.402343 7.296800 8.470282 7.361514 5.376101 1.082519 2.153978 8.481344 4.177078 5.004601 5.938269 7.371133 7.199624 8.360955 2.474614 4.293015 7.121331 7.976839 9.237194 9.069513 7.261202 0.000000 10.930632 5.946470 6.097362 7.780445 5.699854 3.247851 5.013772 2.161488 4.584562 5.685903 6.060630 6.405053 5.107884 7.115213 7.317291 8.499675 2.192534 6.137425 3.174185 6.636517 8.666053 9.175255 1.078325 6.602329 5.940918 6.643225 6.855138 4.426667 4.672137 7.098208 9.152499 2.749380 6.751370 5.837354 6.902660 4.184926 9.422834 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3800714 0.1455669 0.1354145 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= 1.64D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.00D-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= 622 621 621 622 622 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20824709645 -1580.20824710 1 1.574853682681e+03 -8.073143384621e+03 2.739235959327e+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. 11752 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 4.57D-14 1.00D-09 XBig12= 3.27D+02 8.78D+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= 4.57D+01 1.23D+00. 114 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 5.19D-01 7.42D-02. 114 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 3.73D-03 5.92D-03. 114 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 1.11D-05 2.37D-04. 104 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 2.07D-08 1.09D-05. 45 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 3.03D-11 4.03D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 4.14D-14 2.03D-08. 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 313.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 419.978 12.316 275.742 24.494 -22.800 243.488 420.514 16.488 293.824 21.576 -28.962 258.444 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT93566S Mon Dec 13 11:17:56 2021 1.51531616e+00 -7.90817567e-01 1.07069523e+00 4.19978419e+02 1.23164787e+01 2.75741959e+02 2.44942030e+01 -2.28001386e+01 2.43488289e+02 -0.0024 -0.0021 -0.0019 2.7141 4.5093 6.6128 25.4325 35.9525 42.6684 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 25.0063 35.6720 42.6462 45.3930 49.9256 69.2685 77.5298 82.5577 125.4771 127.5869 131.8244 147.8527 167.9377 189.2278 222.3374 235.1824 266.1697 284.0279 287.1727 322.4771 345.8008 358.2267 371.6690 394.1421 436.9687 474.3582 475.4448 492.6602 511.2627 540.3762 588.0530 613.2008 617.8665 653.6776 657.7473 659.3722 683.0301 704.8454 750.2417 765.1555 771.3714 786.7306 845.3130 853.5907 861.7606 884.5083 888.2719 901.1733 906.7574 915.9808 936.7962 982.9920 994.6105 1022.5200 1040.9879 1048.2325 1053.5046 1070.9944 1076.7855 1114.5646 1119.0509 1122.7363 1126.1473 1136.4452 1167.2816 1195.8371 1235.2857 1265.4625 1278.8283 1296.3237 1308.7312 1311.4077 1321.5859 1328.4289 1336.9368 1341.4661 1347.5559 1402.1685 1405.1606 1413.1534 1424.3042 1437.8958 1470.5729 1475.5967 1480.6584 1488.7992 1502.8996 1503.0387 1512.1431 1563.3008 1599.1192 1632.4923 1836.5797 3017.9501 3021.3514 3036.2280 3054.1215 3069.2692 3076.3481 3089.6272 3101.6354 3103.1434 3193.8935 3208.6553 3223.5328 3254.4241 3290.4333 3295.0495 5.7720 8.0850 6.5994 6.4751 5.6902 3.3702 4.3092 2.6259 5.1641 2.3350 6.5132 8.3661 7.0873 6.3098 4.8049 1.1323 11.0945 4.0017 7.8119 5.5437 10.0469 7.7119 5.0777 3.3500 4.7711 3.4636 6.6024 8.0010 4.9234 4.6108 7.4830 6.1970 3.5359 5.8151 5.2472 3.9590 5.5572 7.1506 1.2918 2.9472 1.2372 5.7631 1.4459 1.7107 5.8605 2.2114 1.4179 1.2377 1.4485 6.4216 2.5961 1.3474 5.6460 2.3582 2.8994 11.1243 5.8163 1.6248 10.5257 2.5773 2.3602 2.4306 2.2068 3.7439 1.4912 1.9957 3.4112 4.5603 1.3154 1.4370 1.3946 1.4080 6.6481 1.6154 4.5408 1.3734 1.2186 1.2638 1.4098 2.7983 1.4443 3.7811 1.0811 1.0530 1.0393 1.0826 2.2453 1.2135 2.8662 4.5695 7.9871 6.2126 11.7778 1.0521 1.0446 1.0674 1.0579 1.0978 1.1032 1.1017 1.1070 1.1009 1.0900 1.0958 1.0927 1.0955 1.0980 1.1056 0.0021 0.0061 0.0071 0.0079 0.0084 0.0095 0.0153 0.0105 0.0479 0.0224 0.0667 0.1078 0.1178 0.1331 0.1399 0.0369 0.4631 0.1902 0.3796 0.3397 0.7078 0.5831 0.4133 0.3066 0.5367 0.4592 0.8793 1.1442 0.7582 0.7933 1.5246 1.3729 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0.0974363 0.0847156 -0.0188018 0.0476468 -0.0205803 0.1619377 0.0402168 0.0443448 0.0429142 0.1325619 0.1243124 -0.0345018 0.0285689 -0.0118338 0.1213029 -0.0073132 0.0277677 0.0031002 0.2567599 -0.1917654 -0.0507294 0.0934904 -0.0293375 0.0898368 0.025204 0.0416903 0.026666 0.0336908 0.0384796 0.1267094 -0.0178433 0.1212921 -0.1488186 0.0747417 -0.0109439 0.0429255 0.0268094 0.0533556 -0.0799842 -0.0826179 -0.0824637 -0.037636 -0.1454065 -0.0633109 -0.0865943 -0.1094252 0.1228991 0.0204502 0.0060762 0.0211915 0.0810973 -0.0090275 -0.0009027 -0.0150822 0.2145556 0.0813354 0.0658053 -0.0316239 0.0727072 0.0960989 0.0644886 -0.0105765 0.0676805 0.1311773 0.083596 0.0772132 0.0328991 0.0492323 0.007274 -0.0259099 0.0440852 -0.0301884 0.2142031 417.1350915|-22.8503775|277.5062313|-27.03609|-21.3811211|244.5673454 0.000001396 -0.000006766 -0.000000090 0.000003486 -0.000001434 -0.000000525 -0.000001756 -0.000000977 -0.000004235 0.000003819 0.000000423 -0.000000521 -0.000005076 0.000001167 -0.000005896 0.000002541 -0.000002960 -0.000012014 0.000002187 -0.000001157 -0.000002109 0.000001241 0.000000112 -0.000012243 -0.000003590 0.000001655 0.000005802 0.000003930 0.000000108 0.000000471 0.000001452 -0.000000674 0.000001523 -0.000002713 -0.000005558 0.000004940 -0.000001736 0.000006719 -0.000003857 -0.000003563 0.000003082 -0.000001971 -0.000000634 -0.000003412 -0.000001030 0.000005480 -0.000004835 0.000000774 0.000000625 0.000002097 0.000001764 0.000000757 0.000003914 0.000002925 -0.000002893 0.000002355 0.000013658 0.000004110 -0.000003619 0.000012820 -0.000000992 -0.000005460 0.000000145 -0.000006294 -0.000002592 0.000000617 0.000003262 0.000004359 0.000005791 -0.000002857 0.000000017 -0.000001569 -0.000003638 -0.000000051 -0.000002518 -0.000000619 0.000001209 -0.000000464 -0.000001700 0.000003183 -0.000000498 0.000000657 0.000001206 -0.000000389 0.000000173 0.000003286 -0.000000584 -0.000002137 -0.000002712 -0.000000263 0.000000526 -0.000003884 0.000001597 0.000001972 0.000000284 0.000001075 0.000001822 0.000002868 -0.000000565 0.000002561 0.000004393 0.000000268 0.000000533 0.000004407 -0.000000697 -0.000001708 0.000001534 -0.000002206 -0.000002092 -0.000004550 -0.000000159 0.000001470 0.000002266 0.000000234 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 13-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/water/CONF10/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 CONF10 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 2178.8804101037 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 -0.0444973565 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.076433 0.000000 6.113998 2.173003 0.000000 5.178266 2.168853 2.169952 0.000000 7.732470 5.738543 4.250953 6.217857 0.000000 8.126860 4.499284 4.105798 5.949228 2.907274 0.000000 5.952200 2.936723 2.918881 4.207159 3.560831 2.287531 0.000000 10.340152 6.350368 5.959093 7.907427 4.100087 2.225214 4.492169 0.000000 6.771237 3.961017 3.393188 5.095462 2.467512 1.410132 1.273643 3.585227 0.000000 6.715529 5.087453 3.998994 5.729130 1.417947 2.488546 2.505747 4.226264 1.522527 0.000000 7.651248 5.340569 3.477804 5.470162 1.446135 3.579685 3.883826 4.825265 3.094020 2.423130 0.000000 4.554351 3.016936 2.970608 3.677831 4.111291 3.612668 1.400176 5.834763 2.348123 2.950452 4.291479 0.000000 8.446785 4.908845 3.170821 5.302428 2.477569 3.353486 4.009583 4.293911 3.333232 3.320270 1.524844 4.720113 0.000000 4.020227 2.382468 2.379905 2.378008 4.896128 4.602416 2.434758 6.796925 3.432427 3.985689 4.666328 1.408241 4.956931 0.000000 4.021273 4.314325 4.290618 4.789552 4.575641 4.368118 2.439272 6.507166 3.069504 3.244878 5.028894 1.400437 5.744551 2.412688 0.000000 2.723769 3.436926 3.462103 2.706393 5.885334 5.915027 3.711023 8.129025 4.659383 4.958186 5.620313 2.435502 6.093571 1.393404 2.787549 0.000000 8.754900 4.179642 4.247753 5.944150 4.132794 1.393367 2.825629 2.263037 2.497838 3.802341 4.508534 4.217674 3.843151 4.983099 5.167310 6.359876 0.000000 8.833924 5.237491 3.324967 5.173358 3.814559 4.772345 5.100069 5.644223 4.667724 4.657396 2.517509 5.603139 1.530423 5.472096 6.715728 6.461635 5.039806 0.000000 9.237418 5.844986 5.255909 7.219537 2.941924 1.378736 3.588345 1.309582 2.499948 2.945592 3.863620 4.829194 3.683928 5.877208 5.398973 7.147878 2.221785 5.172047 0.000000 5.219045 1.359341 1.357868 1.353320 5.140767 4.632969 2.865804 6.649404 3.775875 4.543397 4.595970 2.520838 4.449134 1.503374 3.794940 2.500776 4.689944 4.680910 5.929454 0.000000 2.731504 4.976199 4.978837 4.967466 5.624521 5.732118 3.711664 7.885314 4.397387 4.385716 5.930544 2.430189 6.754729 2.790268 1.389264 2.421474 6.502226 7.550803 6.757593 4.293602 0.000000 1.762906 4.607951 4.629045 4.094578 6.188599 6.373043 4.189503 8.590365 5.032039 5.109484 6.174849 2.791458 6.889995 2.399548 2.396700 1.388296 6.995870 7.423793 7.510946 3.774167 1.390232 0.000000 10.070627 5.450675 5.415623 7.200647 4.680975 2.192561 4.119957 1.392077 3.562952 4.618688 5.144959 5.518664 4.355682 6.323409 6.380637 7.700764 1.359481 5.547456 2.151156 5.984285 7.744564 8.308280 0.000000 5.744973 4.965440 3.796119 5.253062 2.073501 3.386518 2.641876 5.279847 2.137856 1.092233 2.641283 2.527376 3.748587 3.411414 2.657033 4.164440 4.591460 4.853767 4.015650 4.190072 3.575799 4.218918 5.553534 0.000000 7.121565 5.938112 5.046630 6.695157 2.024185 2.835366 3.126084 4.262692 2.137184 1.093090 3.321096 3.561775 4.239160 4.767703 3.489395 5.650664 4.214005 5.638464 2.960921 5.481461 4.621785 5.575511 4.864634 1.769237 0.000000 6.651445 4.820100 2.871437 4.645939 2.085083 3.963826 3.601752 5.566568 3.126053 2.498914 1.095878 3.672680 2.173389 3.842962 4.411761 4.660450 4.859785 2.800166 4.536893 3.871797 5.146848 5.239716 5.718870 2.266058 3.502597 0.000000 8.272823 6.348958 4.374078 6.272478 2.030269 4.536248 4.953568 5.503000 4.120551 3.231250 1.093272 5.274638 2.156562 5.593088 5.899208 6.420835 5.480009 2.727591 4.594165 5.528215 6.695968 6.917143 5.972248 3.374873 3.960766 1.771267 0.000000 8.047771 3.960685 2.527026 4.683035 2.785200 2.680845 3.194674 3.906821 2.710882 3.180179 2.160944 4.049064 1.091682 4.297441 5.201955 5.552909 2.957880 2.155381 3.344185 3.701899 6.282634 6.414790 3.678624 3.638312 4.129637 2.503218 3.062776 0.000000 9.407643 5.717699 4.172026 6.322636 2.663893 3.372418 4.601465 3.711241 3.730538 3.697025 2.141661 5.492503 1.094926 5.891924 6.447827 7.078558 3.816719 2.169713 3.303882 5.412204 7.551340 7.812900 3.979075 4.350026 4.424338 3.062068 2.504532 1.759685 0.000000 4.877673 5.039345 5.008394 5.759975 4.453723 4.130593 2.660320 6.104833 2.970900 3.046104 5.202731 2.144512 5.966234 3.392479 1.083218 3.870730 5.049244 7.114030 4.979174 4.662044 2.146282 3.381145 6.133300 2.699219 2.951894 4.776533 6.045594 5.456697 6.515994 0.000000 2.858870 3.661174 3.702762 2.340817 6.644245 6.736680 4.584349 8.918076 5.539420 5.850343 6.182962 3.415755 6.553877 2.152546 3.868400 1.080867 7.072756 6.684018 7.989351 2.703114 3.399267 2.147995 8.412300 5.050917 6.616533 5.175530 6.921796 6.043561 7.592158 4.951589 0.000000 8.319148 3.293829 3.791896 5.223406 4.725640 2.162408 2.632029 3.321938 2.797625 4.255009 4.895570 3.916072 4.171568 4.469223 5.003682 5.837556 1.075499 5.161373 3.245268 4.025482 6.253279 6.590054 2.232899 4.848064 4.791927 5.043332 5.928241 3.137165 4.365330 5.064472 6.467653 0.000000 8.038223 4.741178 2.705919 4.303696 4.153883 5.131129 4.960418 6.339849 4.761259 4.768518 2.775359 5.216061 2.178276 4.845200 6.345137 5.697651 5.410078 1.094259 5.752262 4.006598 7.025813 6.727716 6.129848 4.730883 5.822780 2.611290 3.071034 2.520849 3.083248 6.892082 5.801231 5.352333 0.000000 9.547527 5.313073 3.687036 5.425614 4.637574 5.067339 5.542315 5.695311 5.187119 5.423771 3.472802 6.176281 2.175114 5.993460 7.389507 7.048824 5.043281 1.093125 5.461279 4.993707 8.274793 8.109543 5.425273 5.714389 6.387711 3.795653 3.740189 2.488284 2.519727 7.791404 7.212147 5.092796 1.766980 0.000000 9.428310 6.287083 4.290153 6.055238 4.096371 5.531182 5.979170 6.218810 5.422876 5.151764 2.783395 6.422167 2.180004 6.321254 7.426654 7.214934 5.921825 1.094657 5.734732 5.634925 8.208478 8.098712 6.308022 5.326487 6.060224 3.178361 2.541439 3.072947 2.523903 7.783719 7.420842 6.150580 1.769189 1.768494 0.000000 9.278787 6.544415 5.736990 7.719643 2.551232 2.157387 4.045354 2.125771 2.822286 2.696857 3.739525 5.103943 3.922942 6.222079 5.464669 7.392557 3.251463 5.437636 1.075960 6.444899 6.765302 7.612152 3.200309 3.781029 2.443690 4.471132 4.301140 3.833954 3.511840 4.941726 8.275163 4.228592 6.026367 5.885006 5.837957 0.000000 2.876516 6.029105 6.034177 6.020471 6.231793 6.449045 4.584331 8.519758 5.145136 4.974928 6.678185 3.409062 7.617060 3.872780 2.148120 3.402343 7.296800 8.470282 7.361514 5.376101 1.082519 2.153978 8.481344 4.177078 5.004601 5.938269 7.371133 7.199624 8.360955 2.474614 4.293015 7.121331 7.976839 9.237194 9.069513 7.261202 0.000000 10.930632 5.946470 6.097362 7.780445 5.699854 3.247851 5.013772 2.161488 4.584562 5.685903 6.060630 6.405053 5.107884 7.115213 7.317291 8.499675 2.192534 6.137425 3.174185 6.636517 8.666053 9.175255 1.078325 6.602329 5.940918 6.643225 6.855138 4.426667 4.672137 7.098208 9.152499 2.749380 6.751370 5.837354 6.902660 4.184926 9.422834 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3800714 0.1455669 0.1354145 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= 1.64D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.00D-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= 622 621 621 622 622 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20824709640 -1580.20824710 1 1.574853683065e+03 -8.073143388742e+03 2.739235963064e+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. PT974.900S Mon Dec 13 11:18:40 2021 GINC-DEPAZ20 PAULAPLA 13-Dec-2021 0 Wavefunction triflumizole_E CONF10 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2082471 RMSD=8.763e-09 Dipole=-1.4242616,1.4277218,-0.0325891 Quadrupole=-19.1735992,10.1510947,9.0225045,-3.3544596,7.802238,-3.7288316 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.298817054 1.2268694065 -0.1933339948 0 -0.6981852825 -2.7311268882 0.1091414191 0 -0.0204155247 -1.291555981 1.5890756421 0 -1.9742265556 -2.2150462757 1.7852391764 0 2.3393586838 2.1102005219 0.6246491838 0 2.6509170179 -0.0659351714 -1.2778768241 0 0.3799429233 -0.29397979 -1.1246710311 0 4.8360935296 -0.1830420921 -1.681445009 0 1.3869060183 0.4659574332 -0.9494897344 0 1.3813773017 1.8843235334 -0.3960490706 0 2.0573960003 1.4804275499 1.8955498741 0 -0.9332616633 0.1152367985 -0.8628945004 0 2.7672287948 0.1418304815 2.0671450238 0 -1.7167072753 -0.577542242 0.0801924505 0 -1.5351678513 1.1378124469 -1.6067178365 0 -3.0498247329 -0.2312989348 0.2911177697 0 2.9538082194 -1.4161545289 -1.4410850143 0 2.5665119503 -0.4072754244 3.4814970073 0 3.83612975 0.6228620586 -1.4253302401 0 -1.1095054994 -1.6931272553 0.8844988357 0 -2.8665666584 1.4823297387 -1.4098907675 0 -3.6102159423 0.7948062177 -0.4575038531 0 4.2904993491 -1.4637441217 -1.6843535252 0 0.3750553972 2.1146651557 -0.0393528865 0 1.6198632757 2.5744348307 -1.2095091116 0 0.9738016828 1.3684112432 2.01481988 0 2.4097061342 2.186474575 2.6522652184 0 2.3918531886 -0.5809911977 1.3402394517 0 3.8331894852 0.2837315479 1.8610987857 0 -0.9451622361 1.6608021076 -2.3495078821 0 -3.6410826105 -0.7564471324 1.027939753 0 2.2018019288 -2.1798840996 -1.3521988649 0 1.5044050223 -0.5548455362 3.6995683117 0 3.0684898323 -1.3709834034 3.6006894718 0 2.9714177982 0.2776324673 4.2333128881 0 3.8951676448 1.694842075 -1.3541683457 0 -3.3144901093 2.2783637315 -1.9908737674 0 4.8998658359 -2.3364275811 -1.857211838 Gaussian 16 13-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/water/CONF10/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 CONF10 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 2178.8804101037 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 -0.0444973565 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.076433 0.000000 6.113998 2.173003 0.000000 5.178266 2.168853 2.169952 0.000000 7.732470 5.738543 4.250953 6.217857 0.000000 8.126860 4.499284 4.105798 5.949228 2.907274 0.000000 5.952200 2.936723 2.918881 4.207159 3.560831 2.287531 0.000000 10.340152 6.350368 5.959093 7.907427 4.100087 2.225214 4.492169 0.000000 6.771237 3.961017 3.393188 5.095462 2.467512 1.410132 1.273643 3.585227 0.000000 6.715529 5.087453 3.998994 5.729130 1.417947 2.488546 2.505747 4.226264 1.522527 0.000000 7.651248 5.340569 3.477804 5.470162 1.446135 3.579685 3.883826 4.825265 3.094020 2.423130 0.000000 4.554351 3.016936 2.970608 3.677831 4.111291 3.612668 1.400176 5.834763 2.348123 2.950452 4.291479 0.000000 8.446785 4.908845 3.170821 5.302428 2.477569 3.353486 4.009583 4.293911 3.333232 3.320270 1.524844 4.720113 0.000000 4.020227 2.382468 2.379905 2.378008 4.896128 4.602416 2.434758 6.796925 3.432427 3.985689 4.666328 1.408241 4.956931 0.000000 4.021273 4.314325 4.290618 4.789552 4.575641 4.368118 2.439272 6.507166 3.069504 3.244878 5.028894 1.400437 5.744551 2.412688 0.000000 2.723769 3.436926 3.462103 2.706393 5.885334 5.915027 3.711023 8.129025 4.659383 4.958186 5.620313 2.435502 6.093571 1.393404 2.787549 0.000000 8.754900 4.179642 4.247753 5.944150 4.132794 1.393367 2.825629 2.263037 2.497838 3.802341 4.508534 4.217674 3.843151 4.983099 5.167310 6.359876 0.000000 8.833924 5.237491 3.324967 5.173358 3.814559 4.772345 5.100069 5.644223 4.667724 4.657396 2.517509 5.603139 1.530423 5.472096 6.715728 6.461635 5.039806 0.000000 9.237418 5.844986 5.255909 7.219537 2.941924 1.378736 3.588345 1.309582 2.499948 2.945592 3.863620 4.829194 3.683928 5.877208 5.398973 7.147878 2.221785 5.172047 0.000000 5.219045 1.359341 1.357868 1.353320 5.140767 4.632969 2.865804 6.649404 3.775875 4.543397 4.595970 2.520838 4.449134 1.503374 3.794940 2.500776 4.689944 4.680910 5.929454 0.000000 2.731504 4.976199 4.978837 4.967466 5.624521 5.732118 3.711664 7.885314 4.397387 4.385716 5.930544 2.430189 6.754729 2.790268 1.389264 2.421474 6.502226 7.550803 6.757593 4.293602 0.000000 1.762906 4.607951 4.629045 4.094578 6.188599 6.373043 4.189503 8.590365 5.032039 5.109484 6.174849 2.791458 6.889995 2.399548 2.396700 1.388296 6.995870 7.423793 7.510946 3.774167 1.390232 0.000000 10.070627 5.450675 5.415623 7.200647 4.680975 2.192561 4.119957 1.392077 3.562952 4.618688 5.144959 5.518664 4.355682 6.323409 6.380637 7.700764 1.359481 5.547456 2.151156 5.984285 7.744564 8.308280 0.000000 5.744973 4.965440 3.796119 5.253062 2.073501 3.386518 2.641876 5.279847 2.137856 1.092233 2.641283 2.527376 3.748587 3.411414 2.657033 4.164440 4.591460 4.853767 4.015650 4.190072 3.575799 4.218918 5.553534 0.000000 7.121565 5.938112 5.046630 6.695157 2.024185 2.835366 3.126084 4.262692 2.137184 1.093090 3.321096 3.561775 4.239160 4.767703 3.489395 5.650664 4.214005 5.638464 2.960921 5.481461 4.621785 5.575511 4.864634 1.769237 0.000000 6.651445 4.820100 2.871437 4.645939 2.085083 3.963826 3.601752 5.566568 3.126053 2.498914 1.095878 3.672680 2.173389 3.842962 4.411761 4.660450 4.859785 2.800166 4.536893 3.871797 5.146848 5.239716 5.718870 2.266058 3.502597 0.000000 8.272823 6.348958 4.374078 6.272478 2.030269 4.536248 4.953568 5.503000 4.120551 3.231250 1.093272 5.274638 2.156562 5.593088 5.899208 6.420835 5.480009 2.727591 4.594165 5.528215 6.695968 6.917143 5.972248 3.374873 3.960766 1.771267 0.000000 8.047771 3.960685 2.527026 4.683035 2.785200 2.680845 3.194674 3.906821 2.710882 3.180179 2.160944 4.049064 1.091682 4.297441 5.201955 5.552909 2.957880 2.155381 3.344185 3.701899 6.282634 6.414790 3.678624 3.638312 4.129637 2.503218 3.062776 0.000000 9.407643 5.717699 4.172026 6.322636 2.663893 3.372418 4.601465 3.711241 3.730538 3.697025 2.141661 5.492503 1.094926 5.891924 6.447827 7.078558 3.816719 2.169713 3.303882 5.412204 7.551340 7.812900 3.979075 4.350026 4.424338 3.062068 2.504532 1.759685 0.000000 4.877673 5.039345 5.008394 5.759975 4.453723 4.130593 2.660320 6.104833 2.970900 3.046104 5.202731 2.144512 5.966234 3.392479 1.083218 3.870730 5.049244 7.114030 4.979174 4.662044 2.146282 3.381145 6.133300 2.699219 2.951894 4.776533 6.045594 5.456697 6.515994 0.000000 2.858870 3.661174 3.702762 2.340817 6.644245 6.736680 4.584349 8.918076 5.539420 5.850343 6.182962 3.415755 6.553877 2.152546 3.868400 1.080867 7.072756 6.684018 7.989351 2.703114 3.399267 2.147995 8.412300 5.050917 6.616533 5.175530 6.921796 6.043561 7.592158 4.951589 0.000000 8.319148 3.293829 3.791896 5.223406 4.725640 2.162408 2.632029 3.321938 2.797625 4.255009 4.895570 3.916072 4.171568 4.469223 5.003682 5.837556 1.075499 5.161373 3.245268 4.025482 6.253279 6.590054 2.232899 4.848064 4.791927 5.043332 5.928241 3.137165 4.365330 5.064472 6.467653 0.000000 8.038223 4.741178 2.705919 4.303696 4.153883 5.131129 4.960418 6.339849 4.761259 4.768518 2.775359 5.216061 2.178276 4.845200 6.345137 5.697651 5.410078 1.094259 5.752262 4.006598 7.025813 6.727716 6.129848 4.730883 5.822780 2.611290 3.071034 2.520849 3.083248 6.892082 5.801231 5.352333 0.000000 9.547527 5.313073 3.687036 5.425614 4.637574 5.067339 5.542315 5.695311 5.187119 5.423771 3.472802 6.176281 2.175114 5.993460 7.389507 7.048824 5.043281 1.093125 5.461279 4.993707 8.274793 8.109543 5.425273 5.714389 6.387711 3.795653 3.740189 2.488284 2.519727 7.791404 7.212147 5.092796 1.766980 0.000000 9.428310 6.287083 4.290153 6.055238 4.096371 5.531182 5.979170 6.218810 5.422876 5.151764 2.783395 6.422167 2.180004 6.321254 7.426654 7.214934 5.921825 1.094657 5.734732 5.634925 8.208478 8.098712 6.308022 5.326487 6.060224 3.178361 2.541439 3.072947 2.523903 7.783719 7.420842 6.150580 1.769189 1.768494 0.000000 9.278787 6.544415 5.736990 7.719643 2.551232 2.157387 4.045354 2.125771 2.822286 2.696857 3.739525 5.103943 3.922942 6.222079 5.464669 7.392557 3.251463 5.437636 1.075960 6.444899 6.765302 7.612152 3.200309 3.781029 2.443690 4.471132 4.301140 3.833954 3.511840 4.941726 8.275163 4.228592 6.026367 5.885006 5.837957 0.000000 2.876516 6.029105 6.034177 6.020471 6.231793 6.449045 4.584331 8.519758 5.145136 4.974928 6.678185 3.409062 7.617060 3.872780 2.148120 3.402343 7.296800 8.470282 7.361514 5.376101 1.082519 2.153978 8.481344 4.177078 5.004601 5.938269 7.371133 7.199624 8.360955 2.474614 4.293015 7.121331 7.976839 9.237194 9.069513 7.261202 0.000000 10.930632 5.946470 6.097362 7.780445 5.699854 3.247851 5.013772 2.161488 4.584562 5.685903 6.060630 6.405053 5.107884 7.115213 7.317291 8.499675 2.192534 6.137425 3.174185 6.636517 8.666053 9.175255 1.078325 6.602329 5.940918 6.643225 6.855138 4.426667 4.672137 7.098208 9.152499 2.749380 6.751370 5.837354 6.902660 4.184926 9.422834 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3800714 0.1455669 0.1354145 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= 1.64D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.00D-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= 622 621 621 622 622 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20824709640 -1580.20824710 1 1.574853683064e+03 -8.073143388742e+03 2.739235963064e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.9340 315.16 0.1772 0.000 89 90 0.67835 -1580.06367539 2 Singlet-A 4.3344 286.04 0.0292 0.000 88 90 0.69477 3 Singlet-A 4.6154 268.63 0.0219 0.000 86 90 -0.19564 86 92 0.13553 89 91 0.64139 4 Singlet-A 4.9361 251.18 0.1901 0.000 87 90 0.67971 5 Singlet-A 5.1119 242.54 0.0222 0.000 88 91 0.68588 89 91 -0.11574 6 Singlet-A 5.1842 239.16 0.2932 0.000 85 90 -0.39118 89 92 0.56067 7 Singlet-A 5.3241 232.88 0.0522 0.000 84 90 0.33019 85 90 0.32935 86 90 0.44308 87 91 0.10109 89 91 0.10493 89 92 0.16832 8 Singlet-A 5.4135 229.03 0.0715 0.000 84 90 0.50255 84 91 0.11498 86 90 -0.40152 87 91 -0.14179 88 92 -0.10153 9 Singlet-A 5.4916 225.77 0.0365 0.000 84 90 -0.14662 85 90 0.27388 86 90 -0.19480 86 91 -0.11787 87 91 -0.10660 88 92 0.53721 89 92 0.12444 10 Singlet-A 5.5165 224.75 0.0519 0.000 84 90 0.26297 85 90 -0.33606 86 91 0.12641 88 92 0.42397 89 92 -0.27160 PT34263.300S Mon Dec 13 11:42:46 2021 GINC-DEPAZ20 PAULAPLA 13-Dec-2021 0 Electronic spectrum triflumizole_E CONF10 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2082471 RMSD=7.824e-09 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.298817054 1.2268694065 -0.1933339948 0 -0.6981852825 -2.7311268882 0.1091414191 0 -0.0204155247 -1.291555981 1.5890756421 0 -1.9742265556 -2.2150462757 1.7852391764 0 2.3393586838 2.1102005219 0.6246491838 0 2.6509170179 -0.0659351714 -1.2778768241 0 0.3799429233 -0.29397979 -1.1246710311 0 4.8360935296 -0.1830420921 -1.681445009 0 1.3869060183 0.4659574332 -0.9494897344 0 1.3813773017 1.8843235334 -0.3960490706 0 2.0573960003 1.4804275499 1.8955498741 0 -0.9332616633 0.1152367985 -0.8628945004 0 2.7672287948 0.1418304815 2.0671450238 0 -1.7167072753 -0.577542242 0.0801924505 0 -1.5351678513 1.1378124469 -1.6067178365 0 -3.0498247329 -0.2312989348 0.2911177697 0 2.9538082194 -1.4161545289 -1.4410850143 0 2.5665119503 -0.4072754244 3.4814970073 0 3.83612975 0.6228620586 -1.4253302401 0 -1.1095054994 -1.6931272553 0.8844988357 0 -2.8665666584 1.4823297387 -1.4098907675 0 -3.6102159423 0.7948062177 -0.4575038531 0 4.2904993491 -1.4637441217 -1.6843535252 0 0.3750553972 2.1146651557 -0.0393528865 0 1.6198632757 2.5744348307 -1.2095091116 0 0.9738016828 1.3684112432 2.01481988 0 2.4097061342 2.186474575 2.6522652184 0 2.3918531886 -0.5809911977 1.3402394517 0 3.8331894852 0.2837315479 1.8610987857 0 -0.9451622361 1.6608021076 -2.3495078821 0 -3.6410826105 -0.7564471324 1.027939753 0 2.2018019288 -2.1798840996 -1.3521988649 0 1.5044050223 -0.5548455362 3.6995683117 0 3.0684898323 -1.3709834034 3.6006894718 0 2.9714177982 0.2776324673 4.2333128881 0 3.8951676448 1.694842075 -1.3541683457 0 -3.3144901093 2.2783637315 -1.9908737674 0 4.8998658359 -2.3364275811 -1.857211838 Gaussian 16 13-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/water/CONF10/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 CONF10 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 2178.8804101037 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 -0.0444973565 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.076433 0.000000 6.113998 2.173003 0.000000 5.178266 2.168853 2.169952 0.000000 7.732470 5.738543 4.250953 6.217857 0.000000 8.126860 4.499284 4.105798 5.949228 2.907274 0.000000 5.952200 2.936723 2.918881 4.207159 3.560831 2.287531 0.000000 10.340152 6.350368 5.959093 7.907427 4.100087 2.225214 4.492169 0.000000 6.771237 3.961017 3.393188 5.095462 2.467512 1.410132 1.273643 3.585227 0.000000 6.715529 5.087453 3.998994 5.729130 1.417947 2.488546 2.505747 4.226264 1.522527 0.000000 7.651248 5.340569 3.477804 5.470162 1.446135 3.579685 3.883826 4.825265 3.094020 2.423130 0.000000 4.554351 3.016936 2.970608 3.677831 4.111291 3.612668 1.400176 5.834763 2.348123 2.950452 4.291479 0.000000 8.446785 4.908845 3.170821 5.302428 2.477569 3.353486 4.009583 4.293911 3.333232 3.320270 1.524844 4.720113 0.000000 4.020227 2.382468 2.379905 2.378008 4.896128 4.602416 2.434758 6.796925 3.432427 3.985689 4.666328 1.408241 4.956931 0.000000 4.021273 4.314325 4.290618 4.789552 4.575641 4.368118 2.439272 6.507166 3.069504 3.244878 5.028894 1.400437 5.744551 2.412688 0.000000 2.723769 3.436926 3.462103 2.706393 5.885334 5.915027 3.711023 8.129025 4.659383 4.958186 5.620313 2.435502 6.093571 1.393404 2.787549 0.000000 8.754900 4.179642 4.247753 5.944150 4.132794 1.393367 2.825629 2.263037 2.497838 3.802341 4.508534 4.217674 3.843151 4.983099 5.167310 6.359876 0.000000 8.833924 5.237491 3.324967 5.173358 3.814559 4.772345 5.100069 5.644223 4.667724 4.657396 2.517509 5.603139 1.530423 5.472096 6.715728 6.461635 5.039806 0.000000 9.237418 5.844986 5.255909 7.219537 2.941924 1.378736 3.588345 1.309582 2.499948 2.945592 3.863620 4.829194 3.683928 5.877208 5.398973 7.147878 2.221785 5.172047 0.000000 5.219045 1.359341 1.357868 1.353320 5.140767 4.632969 2.865804 6.649404 3.775875 4.543397 4.595970 2.520838 4.449134 1.503374 3.794940 2.500776 4.689944 4.680910 5.929454 0.000000 2.731504 4.976199 4.978837 4.967466 5.624521 5.732118 3.711664 7.885314 4.397387 4.385716 5.930544 2.430189 6.754729 2.790268 1.389264 2.421474 6.502226 7.550803 6.757593 4.293602 0.000000 1.762906 4.607951 4.629045 4.094578 6.188599 6.373043 4.189503 8.590365 5.032039 5.109484 6.174849 2.791458 6.889995 2.399548 2.396700 1.388296 6.995870 7.423793 7.510946 3.774167 1.390232 0.000000 10.070627 5.450675 5.415623 7.200647 4.680975 2.192561 4.119957 1.392077 3.562952 4.618688 5.144959 5.518664 4.355682 6.323409 6.380637 7.700764 1.359481 5.547456 2.151156 5.984285 7.744564 8.308280 0.000000 5.744973 4.965440 3.796119 5.253062 2.073501 3.386518 2.641876 5.279847 2.137856 1.092233 2.641283 2.527376 3.748587 3.411414 2.657033 4.164440 4.591460 4.853767 4.015650 4.190072 3.575799 4.218918 5.553534 0.000000 7.121565 5.938112 5.046630 6.695157 2.024185 2.835366 3.126084 4.262692 2.137184 1.093090 3.321096 3.561775 4.239160 4.767703 3.489395 5.650664 4.214005 5.638464 2.960921 5.481461 4.621785 5.575511 4.864634 1.769237 0.000000 6.651445 4.820100 2.871437 4.645939 2.085083 3.963826 3.601752 5.566568 3.126053 2.498914 1.095878 3.672680 2.173389 3.842962 4.411761 4.660450 4.859785 2.800166 4.536893 3.871797 5.146848 5.239716 5.718870 2.266058 3.502597 0.000000 8.272823 6.348958 4.374078 6.272478 2.030269 4.536248 4.953568 5.503000 4.120551 3.231250 1.093272 5.274638 2.156562 5.593088 5.899208 6.420835 5.480009 2.727591 4.594165 5.528215 6.695968 6.917143 5.972248 3.374873 3.960766 1.771267 0.000000 8.047771 3.960685 2.527026 4.683035 2.785200 2.680845 3.194674 3.906821 2.710882 3.180179 2.160944 4.049064 1.091682 4.297441 5.201955 5.552909 2.957880 2.155381 3.344185 3.701899 6.282634 6.414790 3.678624 3.638312 4.129637 2.503218 3.062776 0.000000 9.407643 5.717699 4.172026 6.322636 2.663893 3.372418 4.601465 3.711241 3.730538 3.697025 2.141661 5.492503 1.094926 5.891924 6.447827 7.078558 3.816719 2.169713 3.303882 5.412204 7.551340 7.812900 3.979075 4.350026 4.424338 3.062068 2.504532 1.759685 0.000000 4.877673 5.039345 5.008394 5.759975 4.453723 4.130593 2.660320 6.104833 2.970900 3.046104 5.202731 2.144512 5.966234 3.392479 1.083218 3.870730 5.049244 7.114030 4.979174 4.662044 2.146282 3.381145 6.133300 2.699219 2.951894 4.776533 6.045594 5.456697 6.515994 0.000000 2.858870 3.661174 3.702762 2.340817 6.644245 6.736680 4.584349 8.918076 5.539420 5.850343 6.182962 3.415755 6.553877 2.152546 3.868400 1.080867 7.072756 6.684018 7.989351 2.703114 3.399267 2.147995 8.412300 5.050917 6.616533 5.175530 6.921796 6.043561 7.592158 4.951589 0.000000 8.319148 3.293829 3.791896 5.223406 4.725640 2.162408 2.632029 3.321938 2.797625 4.255009 4.895570 3.916072 4.171568 4.469223 5.003682 5.837556 1.075499 5.161373 3.245268 4.025482 6.253279 6.590054 2.232899 4.848064 4.791927 5.043332 5.928241 3.137165 4.365330 5.064472 6.467653 0.000000 8.038223 4.741178 2.705919 4.303696 4.153883 5.131129 4.960418 6.339849 4.761259 4.768518 2.775359 5.216061 2.178276 4.845200 6.345137 5.697651 5.410078 1.094259 5.752262 4.006598 7.025813 6.727716 6.129848 4.730883 5.822780 2.611290 3.071034 2.520849 3.083248 6.892082 5.801231 5.352333 0.000000 9.547527 5.313073 3.687036 5.425614 4.637574 5.067339 5.542315 5.695311 5.187119 5.423771 3.472802 6.176281 2.175114 5.993460 7.389507 7.048824 5.043281 1.093125 5.461279 4.993707 8.274793 8.109543 5.425273 5.714389 6.387711 3.795653 3.740189 2.488284 2.519727 7.791404 7.212147 5.092796 1.766980 0.000000 9.428310 6.287083 4.290153 6.055238 4.096371 5.531182 5.979170 6.218810 5.422876 5.151764 2.783395 6.422167 2.180004 6.321254 7.426654 7.214934 5.921825 1.094657 5.734732 5.634925 8.208478 8.098712 6.308022 5.326487 6.060224 3.178361 2.541439 3.072947 2.523903 7.783719 7.420842 6.150580 1.769189 1.768494 0.000000 9.278787 6.544415 5.736990 7.719643 2.551232 2.157387 4.045354 2.125771 2.822286 2.696857 3.739525 5.103943 3.922942 6.222079 5.464669 7.392557 3.251463 5.437636 1.075960 6.444899 6.765302 7.612152 3.200309 3.781029 2.443690 4.471132 4.301140 3.833954 3.511840 4.941726 8.275163 4.228592 6.026367 5.885006 5.837957 0.000000 2.876516 6.029105 6.034177 6.020471 6.231793 6.449045 4.584331 8.519758 5.145136 4.974928 6.678185 3.409062 7.617060 3.872780 2.148120 3.402343 7.296800 8.470282 7.361514 5.376101 1.082519 2.153978 8.481344 4.177078 5.004601 5.938269 7.371133 7.199624 8.360955 2.474614 4.293015 7.121331 7.976839 9.237194 9.069513 7.261202 0.000000 10.930632 5.946470 6.097362 7.780445 5.699854 3.247851 5.013772 2.161488 4.584562 5.685903 6.060630 6.405053 5.107884 7.115213 7.317291 8.499675 2.192534 6.137425 3.174185 6.636517 8.666053 9.175255 1.078325 6.602329 5.940918 6.643225 6.855138 4.426667 4.672137 7.098208 9.152499 2.749380 6.751370 5.837354 6.902660 4.184926 9.422834 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3800714 0.1455669 0.1354145 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= 1.13D-06 NBF= 1040 NBsUse= 1037 1.00D-06 EigRej= 8.43D-07 NBFU= 1037 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1152 1151 1151 1152 1152 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21246735954 -1580.25015861180 -0.037691252267 -1580.28802553600 -0.037866924195 -1580.28856981035 -0.000544274352 -1580.28861086226 -0.000041051914 -1580.28861454975 -0.000003687485 -1580.28861575003 -0.000001200286 -1580.28861578460 -0.000000034564 -1580.28861579170 -0.000000007101 -1580.28861579212 -0.000000000418 -1580.28861579211 0.000000000002 -1580.28861579185 0.000000000267 -1580.28861579206 -0.000000000214 -1580.28861579 13 1.574474421048e+03 -8.073335424966e+03 2.739726892609e+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. PT42108.400S Mon Dec 13 12:12:06 2021 GINC-DEPAZ20 PAULAPLA 13-Dec-2021 0 Single Point triflumizole_E CONF10 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2886158 RMSD=1.480e-09 Dipole=-1.3097946,1.4059763,-0.0328846 Quadrupole=-19.052995,10.1689707,8.8840243,-2.890333,7.6830144,-3.5874783 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.298817054 1.2268694065 -0.1933339948 0 -0.6981852825 -2.7311268882 0.1091414191 0 -0.0204155247 -1.291555981 1.5890756421 0 -1.9742265556 -2.2150462757 1.7852391764 0 2.3393586838 2.1102005219 0.6246491838 0 2.6509170179 -0.0659351714 -1.2778768241 0 0.3799429233 -0.29397979 -1.1246710311 0 4.8360935296 -0.1830420921 -1.681445009 0 1.3869060183 0.4659574332 -0.9494897344 0 1.3813773017 1.8843235334 -0.3960490706 0 2.0573960003 1.4804275499 1.8955498741 0 -0.9332616633 0.1152367985 -0.8628945004 0 2.7672287948 0.1418304815 2.0671450238 0 -1.7167072753 -0.577542242 0.0801924505 0 -1.5351678513 1.1378124469 -1.6067178365 0 -3.0498247329 -0.2312989348 0.2911177697 0 2.9538082194 -1.4161545289 -1.4410850143 0 2.5665119503 -0.4072754244 3.4814970073 0 3.83612975 0.6228620586 -1.4253302401 0 -1.1095054994 -1.6931272553 0.8844988357 0 -2.8665666584 1.4823297387 -1.4098907675 0 -3.6102159423 0.7948062177 -0.4575038531 0 4.2904993491 -1.4637441217 -1.6843535252 0 0.3750553972 2.1146651557 -0.0393528865 0 1.6198632757 2.5744348307 -1.2095091116 0 0.9738016828 1.3684112432 2.01481988 0 2.4097061342 2.186474575 2.6522652184 0 2.3918531886 -0.5809911977 1.3402394517 0 3.8331894852 0.2837315479 1.8610987857 0 -0.9451622361 1.6608021076 -2.3495078821 0 -3.6410826105 -0.7564471324 1.027939753 0 2.2018019288 -2.1798840996 -1.3521988649 0 1.5044050223 -0.5548455362 3.6995683117 0 3.0684898323 -1.3709834034 3.6006894718 0 2.9714177982 0.2776324673 4.2333128881 0 3.8951676448 1.694842075 -1.3541683457 0 -3.3144901093 2.2783637315 -1.9908737674 0 4.8998658359 -2.3364275811 -1.857211838