Gaussian 16 GINC-DEPAZ16 PAULAPLA Optimization triflumizole_E CONF79 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-2950872/Gau-24911.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2950872/" chk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/water/CONF79/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 CONF79 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 1.7302 1.3376 1.3395 1.3399 1.3887 1.4193 1.4035 1.3806 1.3678 1.2613 1.3826 1.2975 1.3757 1.5159 1.0946 1.0955 1.5128 1.0973 1.0966 1.4006 1.3945 1.5204 1.0927 1.0931 1.3888 1.4986 1.3803 1.0815 1.3818 1.0805 1.3539 1.0751 1.0903 1.089 1.0908 1.0772 1.386 1.0812 1.0778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 114.3616 125.654 127.8368 106.4428 127.1753 105.4513 115.7254 114.4521 129.817 114.5538 108.3331 110.5709 107.5883 108.6193 106.8608 109.4357 109.6698 110.7897 109.6966 110.1914 107.0243 118.8873 122.1288 118.5167 114.2623 106.8725 109.2072 109.6272 110.3219 106.1886 120.5789 119.646 119.7501 121.0712 119.6428 119.277 119.4527 120.9982 119.5475 105.4173 122.3343 132.2408 110.7841 112.0555 111.2298 107.5184 107.5018 107.5424 111.9269 123.2888 124.7814 106.5429 106.4214 112.0382 106.71 111.8633 112.8384 119.426 119.8109 120.7614 119.4161 119.6945 120.8894 110.7607 121.7026 127.5354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 82.1404 -157.7691 -40.979 165.302 44.9251 -72.998 -4.1636 176.6028 172.4627 -6.7709 177.5349 -3.3554 0.3124 179.4221 -177.3867 2.0195 -0.2445 179.1617 -174.2355 4.8561 -131.3972 56.5659 0.0684 -179.3273 0.1409 -179.4634 -161.7877 77.7086 -37.6242 19.1112 -101.3925 143.2747 63.3424 -175.2099 -60.7424 -176.297 -54.8494 59.6182 -58.7171 62.7306 177.1981 -175.2712 2.9037 -2.9441 175.2307 174.0883 -4.8153 2.0231 -176.8805 177.2279 -62.6954 57.7209 57.3114 177.3881 -62.1957 -59.286 60.7907 -178.7931 1.6677 -178.7862 -176.5053 3.0408 175.2996 -65.1353 55.2063 -6.5103 113.0549 -126.6035 0.1705 179.7107 179.0781 -1.3818 -179.4715 0.5932 0.9757 -178.9595 -0.2855 179.29 -179.2694 0.3061 178.5535 -1.5115 -0.9822 178.9528 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2205.3956591990 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= 1.07D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 5.76D-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) 0.00155 0.00407 0.00619 0.00721 0.00896 0.01265 0.01647 0.01763 0.01872 0.01944 0.02250 0.02265 0.02276 0.02290 0.02301 0.02313 0.02324 0.02453 0.02466 0.02528 0.02785 0.03418 0.03613 0.04534 0.04943 0.05242 0.05568 0.05648 0.05773 0.06193 0.06629 0.07832 0.08663 0.10387 0.10855 0.11375 0.11895 0.12352 0.12719 0.14000 0.14219 0.15736 0.15921 0.15996 0.16002 0.16007 0.16022 0.16056 0.16116 0.16466 0.20752 0.22018 0.22344 0.22793 0.23374 0.23491 0.23755 0.23954 0.24591 0.24864 0.24969 0.25026 0.25045 0.25146 0.25693 0.28510 0.29003 0.30331 0.30521 0.31512 0.31987 0.33714 0.33898 0.34146 0.34361 0.34461 0.34583 0.34774 0.34853 0.35514 0.35709 0.35852 0.35921 0.36034 0.36284 0.36599 0.36839 0.38880 0.40333 0.43147 0.43884 0.44178 0.45195 0.46699 0.46799 0.47225 0.48070 0.48604 0.49407 0.50820 0.52291 0.54821 0.55672 0.57455 0.57694 0.66643 0.89204 1.21118 -5.45083669e-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 3.33248 2.55877 2.57212 2.56663 2.66373 2.72722 2.67688 2.63446 2.60889 2.40152 2.63801 2.47503 2.62812 2.89019 2.06617 2.06615 2.86890 2.07312 2.07097 2.66027 2.64976 2.89058 2.07003 2.07045 2.63416 2.83917 2.62074 2.04608 2.61912 2.04224 2.56870 2.03186 2.06682 2.06413 2.06616 2.03497 2.63034 2.04578 2.03786 1.98067 2.19350 2.23206 1.85551 2.19320 1.84097 2.02477 2.01363 2.24477 1.98421 1.88063 1.91898 1.88249 1.90988 1.88462 1.89902 1.89659 1.90974 1.93091 1.93703 1.89008 2.08624 2.12561 2.06375 1.98732 1.87017 1.89494 1.91852 1.92566 1.86232 2.11012 2.09450 2.07855 2.11509 2.07897 2.08913 2.07968 2.10135 2.10214 1.84485 2.12445 2.31369 1.93380 1.94549 1.93598 1.88295 1.88449 1.87869 1.95154 2.14631 2.18500 1.85146 1.85234 1.96430 1.85128 1.96227 1.97268 2.08063 2.09784 2.10469 2.08082 2.08613 2.11623 1.93182 2.12184 2.22951 1.36084 -2.83707 -0.78711 3.02976 0.92614 -1.13440 -0.15415 2.98524 2.90781 -0.23599 3.08641 -0.07386 0.01028 3.13320 -3.07878 0.03671 -0.00456 3.11093 -3.03607 0.10807 -2.30843 0.96756 -0.00303 -3.11782 0.00990 -3.12450 -2.62705 1.57192 -0.47412 0.51200 -1.57221 2.66494 1.13440 -3.02350 -1.01813 -3.06647 -0.94118 1.06419 -0.96787 1.15742 -3.12040 -3.05683 0.09179 -0.04489 3.10374 3.04592 -0.09606 0.03706 -3.10493 -3.14020 -1.04304 1.05020 1.04469 -3.14134 -1.04810 -1.00448 1.09268 -3.09727 0.02147 -3.11322 -3.12709 0.02140 3.03563 -1.15797 0.93739 -0.09906 1.99053 -2.19729 -0.00593 3.12941 3.13606 -0.01179 -3.12857 0.01102 0.00612 -3.13747 -0.01259 3.12125 -3.13262 0.00122 3.12078 -0.01881 -0.01453 3.12907 -0.00000 -0.00001 0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00013 0.00012 0.00012 -0.00001 -0.00000 0.00000 0.00009 0.00009 0.00014 0.00014 -0.00008 0.00003 -0.00012 -0.00001 -0.00004 0.00003 0.00000 0.00007 -0.00008 -0.00009 0.00018 0.00022 0.00011 0.00004 -0.00019 -0.00006 -0.00012 -0.00015 -0.00012 -0.00012 -0.00015 -0.00012 0.00010 0.00011 0.00010 0.00009 0.00010 0.00009 0.00011 0.00012 0.00011 0.00009 0.00004 0.00004 -0.00001 -0.00008 -0.00009 -0.00003 -0.00005 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 0.00003 0.00004 -0.00008 -0.00009 -0.00009 -0.00013 -0.00014 -0.00014 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00019 0.00005 0.00007 -0.00008 0.00001 0.00002 0.00002 0.00003 3.33248 2.55874 2.57214 2.56661 2.66371 2.72723 2.67687 2.63447 2.60889 2.40152 2.63804 2.47503 2.62812 2.89020 2.06618 2.06615 2.86889 2.07313 2.07097 2.66025 2.64976 2.89058 2.07003 2.07045 2.63417 2.83918 2.62074 2.04608 2.61911 2.04224 2.56870 2.03186 2.06682 2.06413 2.06616 2.03497 2.63035 2.04578 2.03786 1.98064 2.19351 2.23205 1.85551 2.19320 1.84098 2.02478 2.01361 2.24480 1.98425 1.88066 1.91897 1.88246 1.90987 1.88462 1.89902 1.89658 1.90972 1.93091 1.93704 1.89009 2.08626 2.12558 2.06376 1.98732 1.87017 1.89493 1.91853 1.92567 1.86232 2.11011 2.09452 2.07853 2.11508 2.07897 2.08913 2.07968 2.10134 2.10215 1.84485 2.12446 2.31369 1.93382 1.94548 1.93597 1.88295 1.88448 1.87869 1.95154 2.14632 2.18500 1.85147 1.85235 1.96430 1.85128 1.96225 1.97269 2.08063 2.09785 2.10468 2.08083 2.08612 2.11623 1.93182 2.12184 2.22950 1.36097 -2.83695 -0.78699 3.02975 0.92614 -1.13440 -0.15406 2.98533 2.90796 -0.23584 3.08634 -0.07383 0.01016 3.13318 -3.07882 0.03674 -0.00456 3.11100 -3.03616 0.10799 -2.30825 0.96778 -0.00291 -3.11779 0.00971 -3.12455 -2.62717 1.57177 -0.47424 0.51188 -1.57236 2.66482 1.13450 -3.02339 -1.01803 -3.06638 -0.94108 1.06428 -0.96776 1.15754 -3.12028 -3.05675 0.09183 -0.04485 3.10373 3.04585 -0.09615 0.03702 -3.10497 -3.14021 -1.04305 1.05018 1.04466 -3.14136 -1.04813 -1.00450 1.09266 -3.09730 0.02146 -3.11323 -3.12706 0.02144 3.03555 -1.15806 0.93730 -0.09919 1.99039 -2.19743 -0.00592 3.12940 3.13608 -0.01179 -3.12857 0.01101 0.00611 -3.13750 -0.01240 3.12129 -3.13255 0.00115 3.12079 -0.01878 -0.01451 3.12910 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.000892 0.000171 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.624164e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7635 1.354 1.3611 1.3582 1.4096 1.4432 1.4165 1.3941 1.3806 1.2708 1.396 1.3097 1.3907 1.5294 1.0934 1.0934 1.5182 1.097 1.0959 1.4078 1.4022 1.5296 1.0954 1.0956 1.3939 1.5024 1.3868 1.0827 1.386 1.0807 1.3593 1.0752 1.0937 1.0923 1.0934 1.0769 1.3919 1.0826 1.0784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 113.4841 125.6782 127.8877 106.3128 125.6609 105.48 116.011 115.3727 128.6161 113.6871 107.7523 109.9496 107.8589 109.428 107.9811 108.8057 108.6665 109.4203 110.6329 110.9836 108.2936 119.5326 121.7886 118.2442 113.8651 107.1529 108.5719 109.9232 110.3323 106.7033 120.9007 120.006 119.0921 121.1855 119.1163 119.6981 119.1567 120.3982 120.4439 105.7022 121.7218 132.5649 110.7988 111.4683 110.9236 107.8852 107.9731 107.6409 111.8153 122.9747 125.1914 106.0811 106.1313 112.546 106.0706 112.4296 113.0261 119.2115 120.1977 120.5898 119.2223 119.5263 121.2513 110.6849 121.5723 127.7413 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 77.9705 -162.5521 -45.0983 173.5924 53.0641 -64.9965 -8.8319 171.0416 166.6054 -13.521 176.8384 -4.2316 0.589 179.519 -176.401 2.1035 -0.2615 178.243 -173.9542 6.1921 -132.2631 55.4374 -0.1734 -178.6382 0.5673 -179.0204 -150.5188 90.0645 -27.1649 29.3357 -90.081 152.6896 64.9963 -173.2335 -58.3343 -175.6957 -53.9254 60.9737 -55.4549 66.3153 -178.7855 -175.1437 5.2594 -2.5721 177.831 174.5184 -5.504 2.1233 -177.8991 -179.92 -59.7616 60.172 59.8562 -179.9853 -60.0518 -57.5524 62.6061 -177.4604 1.2303 -178.3743 -179.1691 1.2262 173.9287 -66.3467 53.7088 -5.6755 114.0491 -125.8955 -0.3395 179.302 179.6831 -0.6754 -179.2536 0.6315 0.3509 -179.764 -0.7215 178.8343 -179.4857 0.0701 178.8073 -1.0775 -0.8328 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0452784833 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.146284 0.000000 5.966294 2.145634 0.000000 6.114582 2.144310 2.149825 0.000000 5.963275 5.585446 5.351386 4.156278 0.000000 8.083652 5.919487 4.461938 4.113497 3.666531 0.000000 5.889998 4.136057 2.919973 2.825055 2.938610 2.257780 0.000000 10.276149 7.855801 6.256518 5.970698 5.517975 2.209010 4.442282 0.000000 6.778608 5.135442 4.003441 3.459469 2.444594 1.403485 1.261346 3.564312 0.000000 6.912502 5.982320 5.259214 4.288422 1.388678 2.455436 2.517505 4.172694 1.515930 0.000000 6.224964 5.158189 5.326304 3.655423 1.419297 4.228206 3.515984 6.006720 3.141096 2.359838 0.000000 4.510935 3.644355 2.998616 2.939928 2.869199 3.592569 1.382634 5.791035 2.368605 3.069660 3.429110 0.000000 5.843601 5.626806 6.254788 4.572466 2.394095 5.704851 4.728885 7.498600 4.530716 3.654307 1.512756 4.265229 0.000000 3.984084 2.353561 2.352640 2.366411 3.776770 4.587315 2.396765 6.756651 3.479163 4.203573 3.878399 1.400626 4.467061 0.000000 3.981249 4.755287 4.260665 4.278971 2.935344 4.343368 2.430497 6.458939 3.070593 3.318927 3.855298 1.394548 4.407487 2.402400 0.000000 2.692859 2.693416 3.374986 3.476566 4.503965 5.901436 3.671664 8.091867 4.707183 5.205352 4.577242 2.422718 4.738619 1.388780 2.773765 0.000000 8.581199 5.872116 4.088642 4.244635 4.884984 1.380607 2.756981 2.246332 2.476838 3.780839 5.331775 4.120839 6.799374 4.891028 5.033803 6.246533 0.000000 4.410227 5.141513 6.003144 4.654175 2.976382 6.287908 4.801461 8.295724 4.958753 4.334840 2.547580 3.925424 1.520379 3.890723 3.849672 3.738914 7.266010 0.000000 9.248278 7.198383 5.792394 5.276697 4.246702 1.367786 3.560337 1.297486 2.489119 2.889208 4.811095 4.828269 6.280580 5.881613 5.412023 7.167955 2.201353 7.081238 0.000000 5.185779 1.337624 1.339473 1.339941 4.569352 4.614339 2.812033 6.603318 3.830906 4.787119 4.346051 2.506772 5.093683 1.498571 3.776437 2.497972 4.622186 4.780745 5.916588 0.000000 2.700038 4.935770 4.894871 4.982561 3.833243 5.707544 3.687951 7.837478 4.409828 4.522118 4.568754 2.415967 4.699074 2.776355 1.380305 2.407679 6.350008 3.716329 6.782247 4.273323 0.000000 1.730166 4.075252 4.530554 4.646588 4.514405 6.358755 4.159915 8.553139 5.069121 5.323880 4.871908 2.780996 4.837826 2.392794 2.388715 1.381849 6.860103 3.639121 7.542651 3.764617 1.385979 0.000000 9.906907 7.125744 5.337639 5.420209 5.829700 2.175519 4.053545 1.375719 3.538995 4.582400 6.266991 5.429100 7.771125 6.235975 6.257995 7.594992 1.353877 8.391561 2.127716 5.912966 7.603835 8.182934 0.000000 7.187105 6.831753 5.973954 5.258451 2.020578 2.836687 3.077723 4.279026 2.121071 1.094576 3.257807 3.566088 4.348512 4.856007 3.443693 5.760725 4.150073 4.917174 3.025343 5.606041 4.631379 5.655242 4.819330 0.000000 7.861269 6.507147 5.817417 4.604785 2.048832 2.568102 3.282668 3.833507 2.135115 1.095532 2.507295 3.999861 3.857936 5.000136 4.389389 6.058804 3.908990 4.850538 2.578470 5.351273 5.567576 6.287880 4.466171 1.758950 0.000000 7.321306 5.877850 5.934070 4.138477 2.065654 4.227319 4.084675 5.683784 3.434550 2.528544 1.097307 4.294734 2.147430 4.794205 4.790267 5.603516 5.370945 3.483284 4.535173 5.050663 5.609948 5.956723 6.112171 3.426082 2.178398 0.000000 5.981781 4.140809 4.382201 2.586612 2.078855 4.030915 3.061438 5.920353 2.976743 2.750192 1.096553 2.987221 2.153129 3.150481 3.766508 3.975327 4.916886 2.798059 4.834025 3.361403 4.489131 4.559793 5.953482 3.771096 2.961900 1.763825 0.000000 6.439973 5.707389 6.568266 4.681829 3.312679 6.275716 5.393554 7.974958 5.209983 4.435093 2.107568 4.999471 1.092662 4.984150 5.326796 5.243599 7.294994 2.149766 6.821949 5.353398 5.587334 5.528074 8.227513 5.234107 4.452123 2.399082 2.458320 0.000000 6.419234 6.689100 7.203943 5.572694 2.646482 6.132879 5.381760 7.780828 5.006398 3.857567 2.138092 4.974721 1.093139 5.366178 4.892683 5.607214 7.341931 2.158913 6.524998 6.094493 5.172270 5.504358 8.218658 4.345311 3.975663 2.466114 3.051794 1.747821 0.000000 4.829540 5.727826 4.994452 5.001200 2.898045 4.110671 2.676222 6.060903 2.953327 3.010137 4.108201 2.146258 4.760450 3.385089 1.081536 3.855023 4.921036 4.416193 4.997407 4.647135 2.129570 3.366520 6.014019 2.799242 4.102938 4.907860 4.233041 5.760224 5.045536 0.000000 2.822100 2.350496 3.609511 3.736635 5.391399 6.735356 4.548249 8.894789 5.603028 6.133981 5.252326 3.407151 5.278748 2.154466 3.854111 1.080474 6.977707 4.222995 8.020739 2.715488 3.380941 2.132959 8.323320 6.763045 6.914244 6.244381 4.550750 5.604308 6.211627 4.935275 0.000000 8.070909 5.129897 3.187144 3.777522 5.158390 2.156328 2.555151 3.303241 2.784041 4.259309 5.541467 3.782115 6.933528 4.334464 4.816806 5.665829 1.075118 7.210250 3.227719 3.933558 6.032963 6.385104 2.223933 4.704254 4.558041 5.743891 4.958321 7.409183 7.594235 4.889287 6.316200 0.000000 4.574833 5.852126 6.932292 5.577972 3.966983 7.366402 5.880964 9.346897 6.041738 5.346822 3.484909 4.947118 2.162565 4.801834 4.765261 4.422083 8.354085 1.090282 8.121575 5.670122 4.404024 4.202637 9.472035 5.870888 5.809458 4.295335 3.780210 2.477391 2.500481 5.321384 4.742035 8.290251 0.000000 3.930233 5.417535 6.005913 4.963407 2.730900 6.082191 4.513891 8.124628 4.699302 4.060903 2.854957 3.532912 2.177344 3.749133 3.105401 3.545920 7.086563 1.088973 6.888077 4.905102 2.877116 3.102158 8.227322 4.440126 4.762202 3.858312 3.205190 3.070216 2.528017 3.579196 4.227293 7.037869 1.757656 0.000000 3.985331 4.123210 5.198300 3.902807 3.359307 6.193260 4.498471 8.276760 4.884999 4.586846 2.806145 3.544919 2.168538 3.156974 3.741007 2.931686 7.003682 1.090829 7.137560 3.918821 3.572138 3.150705 8.201209 5.291456 5.138355 3.789367 2.612653 2.515192 3.071808 4.519800 3.268351 6.804157 1.758966 1.758367 0.000000 9.396559 7.737945 6.528651 5.778243 3.959911 2.156047 4.049796 2.106747 2.827811 2.628435 4.571907 5.161042 5.955238 6.284901 5.564114 7.490105 3.235758 6.878930 1.077196 6.472098 6.892767 7.740028 3.174695 2.603900 2.098611 4.175644 4.832832 6.522871 6.029437 5.049053 8.380696 4.218453 7.865067 6.676608 7.095243 0.000000 2.854411 5.989541 5.938793 6.041309 4.366662 6.418445 4.561140 8.466015 5.143593 5.070619 5.232372 3.391829 5.212982 3.857489 2.134960 3.389170 7.128266 4.189767 7.387107 5.354083 1.081192 2.150066 8.323387 4.978572 6.125575 6.246346 5.325263 6.163412 5.498395 2.446826 4.274037 6.881239 4.717365 3.204355 4.254204 7.401093 0.000000 10.710251 7.683147 5.802962 6.095833 6.885444 3.229508 4.937835 2.147746 4.558596 5.655394 7.278656 6.291125 8.782446 6.998147 7.158371 8.352789 2.184686 9.379480 3.151588 6.542181 8.477143 9.000841 1.077844 5.882064 5.527448 7.113252 6.898333 9.197940 9.263173 6.944250 9.021648 2.733936 10.461552 9.230415 9.129415 4.158073 9.210972 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3637167 0.1606061 0.1402907 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.172970 0.000000 6.040187 2.169573 0.000000 6.147034 2.167966 2.172746 0.000000 6.010717 5.461225 5.299780 3.980301 0.000000 8.147097 6.023112 4.565902 4.199279 3.672258 0.000000 5.948227 4.191573 2.973503 2.865820 2.960212 2.280467 0.000000 10.344815 8.018615 6.402174 6.121345 5.552192 2.228281 4.477931 0.000000 6.816468 5.195980 4.070678 3.506592 2.461355 1.416544 1.270831 3.596384 0.000000 6.882182 5.987992 5.298548 4.287964 1.409586 2.490471 2.525906 4.240295 1.529424 0.000000 6.534865 5.103987 5.257178 3.461337 1.443181 4.109377 3.538728 5.878755 3.113891 2.385583 0.000000 4.555505 3.675716 3.044355 2.956297 2.890672 3.619482 1.395973 5.830067 2.373234 3.042386 3.562969 0.000000 6.088060 5.238732 5.952291 4.085786 2.408346 5.581748 4.660834 7.396628 4.473815 3.694704 1.518156 4.277853 0.000000 4.019802 2.377129 2.381256 2.387123 3.735027 4.640891 2.422368 6.836928 3.504379 4.185966 3.980555 1.407755 4.360227 0.000000 4.020514 4.786973 4.324559 4.292886 3.036481 4.351344 2.444826 6.460960 3.059232 3.262902 4.096941 1.402194 4.621476 2.411676 0.000000 2.723456 2.702311 3.406316 3.490488 4.477784 5.953854 3.702256 8.166986 4.731043 5.175797 4.756376 2.437283 4.727059 1.393938 2.787984 0.000000 8.693648 5.977081 4.194942 4.308072 4.876368 1.394098 2.792456 2.262158 2.500728 3.821891 5.154777 4.175921 6.583120 4.960576 5.095571 6.325198 0.000000 4.699294 4.364729 5.421173 3.842689 2.996546 6.085709 4.603504 8.127764 4.816044 4.334304 2.554139 3.812660 1.529629 3.537774 4.084784 3.524030 6.948096 0.000000 9.291239 7.343158 5.925581 5.418891 4.285981 1.380565 3.588114 1.309730 2.512871 2.948521 4.725490 4.851832 6.232661 5.947983 5.388869 7.224976 2.220509 6.974996 0.000000 5.215307 1.354042 1.361105 1.358204 4.457885 4.700708 2.850850 6.739493 3.877007 4.787203 4.284584 2.520808 4.754555 1.502423 3.794465 2.497375 4.710038 4.109407 6.038107 0.000000 2.732513 4.962167 4.962771 4.994558 3.914036 5.724326 3.711235 7.847333 4.405620 4.458115 4.857513 2.429682 4.976187 2.787386 1.386838 2.420750 6.424744 4.082654 6.764971 4.289603 0.000000 1.763471 4.087732 4.579467 4.654214 4.535682 6.390873 4.184813 8.592545 5.075933 5.270290 5.130062 2.792264 5.006745 2.397188 2.396855 1.385978 6.936803 3.793598 7.558727 3.768905 1.391914 0.000000 10.011258 7.262816 5.464601 5.525355 5.837060 2.194745 4.090025 1.390742 3.569562 4.640453 6.086886 5.481208 7.574005 6.314287 6.302207 7.678309 1.359296 8.104811 2.149855 6.027293 7.660939 8.252375 0.000000 6.924645 6.726255 5.952569 5.198919 2.030326 2.972141 3.022601 4.504874 2.135476 1.093371 3.292347 3.392805 4.411766 4.689535 3.183788 5.545433 4.303151 4.941155 3.224799 5.509127 4.340091 5.384677 5.024431 0.000000 7.895784 6.646986 5.948013 4.744125 2.057682 2.569732 3.329323 3.844747 2.155692 1.093362 2.539025 4.032282 3.933219 5.080377 4.354114 6.124943 3.919442 4.882484 2.581544 5.471514 5.533958 6.300551 4.479099 1.768892 0.000000 7.608751 6.003553 6.022118 4.177096 2.073584 4.174712 4.188290 5.598369 3.479012 2.586028 1.097050 4.470101 2.163812 4.987441 4.989991 5.836856 5.270222 3.499090 4.490729 5.161559 5.841486 6.202944 5.993824 3.487547 2.254386 0.000000 6.511903 4.243670 4.323514 2.426203 2.082196 3.741008 3.036234 5.593250 2.837604 2.687669 1.095910 3.199242 2.167350 3.413353 4.082129 4.369222 4.553686 2.789027 4.567594 3.401737 4.912695 5.015197 5.570533 3.714372 2.900841 1.777439 0.000000 6.861508 5.441228 6.321318 4.274482 3.334891 6.123903 5.365405 7.807167 5.163992 4.481498 2.117934 5.096963 1.095413 5.012083 5.604534 5.400432 7.029810 2.163708 6.729398 5.120931 5.962332 5.848841 7.960229 5.301101 4.533318 2.418089 2.504270 0.000000 6.391621 6.246587 6.906383 5.122620 2.625850 6.093776 5.312885 7.805663 4.983106 3.916332 2.136527 4.902130 1.095636 5.155897 4.970856 5.415045 7.226239 2.169061 6.582823 5.728293 5.245833 5.443890 8.145176 4.432958 4.089419 2.485373 3.058789 1.757908 0.000000 4.873313 5.759688 5.061700 5.007654 3.046341 4.089712 2.677197 6.021267 2.917958 2.936846 4.336671 2.148475 5.028477 3.393008 1.082739 3.870658 4.968861 4.757004 4.925872 4.664816 2.140911 3.379217 6.035281 2.523609 4.002311 5.064303 4.471364 6.050917 5.219698 0.000000 2.859735 2.335678 3.616379 3.737555 5.330852 6.787544 4.572812 8.978475 5.624544 6.101689 5.390363 3.416800 5.184527 2.153027 3.868672 1.080706 7.049259 3.862059 8.087007 2.698384 3.399121 2.146334 8.406269 6.551584 6.992426 6.464780 4.920754 5.696101 5.937140 4.951353 0.000000 8.211538 5.199440 3.268079 3.776314 5.121292 2.162377 2.587159 3.320519 2.796626 4.279296 5.336917 3.847106 6.650016 4.397793 4.914030 5.749311 1.075213 6.801471 3.244229 3.988109 6.146943 6.486816 2.231816 4.811396 4.561908 5.629125 4.586103 7.082810 7.399730 4.985191 6.383656 0.000000 4.767674 4.961368 6.290108 4.743769 3.969874 7.174751 5.671778 9.198071 5.902388 5.348722 3.496287 4.795771 2.173494 4.393190 4.941918 4.099833 8.037280 1.093712 8.036233 4.943634 4.694551 4.253578 9.191435 5.893347 5.857492 4.320747 3.795601 2.509649 2.501533 5.628777 4.241988 7.870784 0.000000 3.929748 4.504985 5.323965 4.089037 2.709969 5.868763 4.214174 7.980080 4.499389 4.011630 2.830082 3.229678 2.180792 3.146992 3.196679 3.005942 6.776774 1.092293 6.785737 4.092595 3.067084 2.949850 7.967781 4.420627 4.748317 3.847136 3.136821 3.080563 2.542496 3.865869 3.567596 6.632084 1.767227 0.000000 4.685152 3.338325 4.581317 2.994284 3.420133 5.927609 4.318919 8.004042 4.729432 4.586458 2.825380 3.562796 2.174799 2.956104 4.152743 3.027255 6.597177 1.093367 6.950088 3.232539 4.213433 3.683734 7.805371 5.312586 5.150296 3.805414 2.617422 2.512571 3.080339 4.965326 3.192960 6.310451 1.769081 1.764201 0.000000 9.398326 7.883718 6.656736 5.936124 4.030687 2.164227 4.066698 2.121476 2.844929 2.693799 4.563643 5.163418 6.017494 6.339170 5.496328 7.527541 3.253285 6.894478 1.076857 6.592209 6.825982 7.720308 3.197847 2.798114 2.111123 4.196784 4.657091 6.550585 6.195060 4.916832 8.433696 4.231978 7.909789 6.686049 7.034854 0.000000 2.875789 6.014746 6.014022 6.051915 4.481534 6.429658 4.587090 8.459341 5.137080 5.001664 5.554017 3.408960 5.589589 3.869950 2.146071 3.400903 7.207643 4.744764 7.349881 5.372106 1.082579 2.154773 8.378656 4.672959 6.060864 6.478264 5.763255 6.622325 5.669098 2.467810 4.292120 7.009748 5.228733 3.665785 5.047511 7.301785 0.000000 10.833510 7.824218 5.931871 6.193946 6.883943 3.249754 4.977078 2.160455 4.590130 5.712284 7.070302 6.351104 8.542251 7.082061 7.218811 8.446174 2.192053 9.042120 3.173177 6.658602 8.553629 9.086390 1.078391 6.093108 5.538344 6.967710 6.483545 8.873451 9.155899 6.986141 9.113609 2.747350 10.124206 8.932812 8.670083 4.181625 9.289613 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3648336 0.1549008 0.1432972 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= 617 617 617 617 617 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 2210.0119946677 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 -0.0470185115 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 2168.5543055671 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 -0.0433709576 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 2201.2030283288 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 -0.0479772053 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 2185.1248989012 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 -0.0452916864 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 2188.1273393324 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 -0.0451038631 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 2192.4257194637 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 -0.0453575582 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 2196.0431770822 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 -0.0456244491 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 2197.1931781987 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 -0.0456804377 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 2195.5741203879 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 -0.0455582530 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 2196.1366824269 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 -0.0456769775 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 2197.0234140513 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 -0.0457228783 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 2197.3352688019 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 -0.0457501108 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 2197.2191579252 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 -0.0457177552 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 2197.1886995827 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 -0.0457123453 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 2197.1848945107 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 -0.0457112982 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 2197.1618108214 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 -0.0457070355 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 2197.1785649555 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 -0.0457075192 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= 1.21D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 5.97D-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= 621 618 620 621 621 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1579.69169430756 -1579.88966166130 -0.197967353743 -1580.16751885888 -0.277857197574 -1580.19231163380 -0.024792774928 -1580.20359936539 -0.011287731589 -1580.20405316683 -0.000453801436 -1580.20410822383 -0.000055056997 -1580.20411366833 -0.000005444504 -1580.20411400831 -0.000000339977 -1580.20411407361 -0.000000065298 -1580.20411407854 -0.000000004932 -1580.20411407905 -0.000000000508 -1580.20411407927 -0.000000000226 -1580.20411407921 0.000000000058 -1580.20411407909 0.000000000119 -1580.20411408 15 1.575519785451e+03 -8.127177211506e+03 2.766092833340e+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. -4.45137646e-01 1.77643396e+00 -1.45203513e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013200878 0.007114395 0.000910466 -0.011820307 -0.004004735 0.009976864 0.002029303 -0.014652817 -0.009257579 0.013390737 0.000689714 0.009264149 -0.005690983 0.009423443 -0.003432770 -0.001569701 0.002080580 0.001168609 -0.004405726 -0.006573118 -0.001167580 0.014582863 -0.004685052 -0.003546780 0.002436272 0.004680047 -0.000354235 0.009301993 -0.002521531 -0.004781712 0.000552060 -0.002698011 0.012545219 0.000023146 0.000776844 -0.000198223 0.000790495 0.001532781 0.002574115 -0.001966720 0.000992320 0.000199805 0.001457162 0.002249326 -0.004906883 -0.003867870 -0.001913086 0.003475536 -0.006469172 -0.008471245 -0.001018167 -0.003684735 0.000322049 -0.000501221 0.005134763 0.015620787 0.003122794 -0.003598782 0.013473802 -0.005243753 0.000268884 0.003749686 -0.003575926 0.006802693 -0.003372605 -0.000267705 -0.000503519 -0.013046539 -0.002356938 -0.000720483 0.000061620 -0.000732607 -0.000498180 0.000645283 0.000863824 0.001144854 0.000327579 -0.001061319 -0.001215110 -0.001525341 -0.002266531 0.000041460 -0.000579047 0.002065978 0.001184063 0.001173070 -0.001286517 0.001823236 -0.000207720 0.000547748 0.000600060 -0.001290241 0.000934196 -0.000086410 0.000509420 -0.000012368 -0.000946522 0.001950677 0.001175634 0.000545575 0.000082511 -0.002186530 -0.000676346 -0.002169368 0.000080266 -0.000545378 -0.000059529 -0.000282304 -0.000749539 0.000951600 -0.000365898 0.000106740 -0.000637550 -0.000101654 0.015620787 0.004981680 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1580.20842151664 -1580.20842309949 -0.000001582844 -1580.20842309524 0.000000004246 -1580.20842312370 -0.000000028463 -1580.20842312406 -0.000000000355 -1580.20842312441 -0.000000000347 -1580.20842312446 -0.000000000053 -1580.20842312439 0.000000000071 -1580.20842312 8 1.574851914638e+03 -8.110299240613e+03 2.758096021965e+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) PT151083S Mon Dec 13 05:25:15 2021 -2.69324642e-01 1.74641902e+00 -2.73908616e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1580.2084231 4.348E-9 6.331E-6 -11.2911528,2.336456,8.9546968,11.9194352,4.3456598,-2.6660961 C01 [X(C15H15Cl1F3N3O1)] 0.4617541 1.7252599 -0.088331 -0.000001431 -0.000009944 0.000007792 0.000014846 -0.000000908 0.000000471 0.000005682 -0.000009988 0.000002757 -0.000005172 0.000000285 -0.000007009 0.000003534 0.000001366 -0.000003858 -0.000002115 0.000003615 -0.000000135 0.000005566 -0.000002164 -0.000011295 -0.000000759 0.000003019 0.000008840 -0.000002086 -0.000000180 -0.000006854 -0.000002140 0.000001188 0.000003550 0.000000731 0.000002807 -0.000003443 -0.000010651 -0.000001715 0.000013165 -0.000002991 -0.000000559 -0.000005422 0.000008228 0.000001001 0.000001406 -0.000006923 -0.000005428 0.000000195 -0.000001970 -0.000002756 0.000004959 0.000004610 0.000003269 0.000007467 0.000001099 -0.000001746 0.000003485 -0.000001295 0.000004884 -0.000014323 0.000006281 0.000004193 0.000031864 -0.000001323 -0.000007519 0.000000220 -0.000011006 -0.000007171 0.000010311 0.000001899 0.000004826 -0.000018968 -0.000005702 -0.000000492 -0.000009499 -0.000004910 0.000003936 -0.000007007 0.000003663 0.000006541 -0.000005463 0.000002895 0.000001368 -0.000004756 0.000004995 0.000006313 -0.000001724 0.000000825 0.000004489 -0.000005139 -0.000006023 -0.000002425 0.000000577 0.000001896 -0.000006077 0.000009164 0.000003321 0.000000078 0.000001887 0.000000893 0.000000047 0.000000567 0.000000524 -0.000000994 0.000000423 0.000004700 0.000003525 0.000002635 -0.000003217 0.000006112 -0.000007424 -0.000009036 -0.000006194 0.000003939 0.000002562 0.000003399 -0.000003355 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-DEPAZ16 PAULAPLA Optimization triflumizole_E CONF79 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 CONF79 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/CONF79/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7635 1.354 1.3611 1.3582 1.4096 1.4432 1.4165 1.3941 1.3806 1.2708 1.396 1.3097 1.3907 1.5294 1.0934 1.0934 1.5182 1.097 1.0959 1.4078 1.4022 1.5296 1.0954 1.0956 1.3939 1.5024 1.3868 1.0827 1.386 1.0807 1.3593 1.0752 1.0937 1.0923 1.0934 1.0769 1.3919 1.0826 1.0784 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 113.4841 125.6782 127.8877 106.3128 125.6609 105.48 116.011 115.3727 128.6161 113.6871 107.7523 109.9496 107.8589 109.428 107.9811 108.8057 108.6665 109.4203 110.6329 110.9836 108.2936 119.5326 121.7886 118.2442 113.8651 107.1529 108.5719 109.9232 110.3323 106.7033 120.9007 120.006 119.0921 121.1855 119.1163 119.6981 119.1567 120.3982 120.4439 105.7022 121.7218 132.5649 110.7988 111.4683 110.9236 107.8852 107.9731 107.6409 111.8153 122.9747 125.1914 106.0811 106.1313 112.546 106.0706 112.4296 113.0261 119.2115 120.1977 120.5898 119.2223 119.5263 121.2513 110.6849 121.5723 127.7413 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 77.9705 -162.5521 -45.0983 173.5924 53.0641 -64.9965 -8.8319 171.0416 166.6054 -13.521 176.8384 -4.2316 0.589 179.519 -176.401 2.1035 -0.2615 178.243 -173.9542 6.1921 -132.2631 55.4374 -0.1734 -178.6382 0.5673 -179.0204 -150.5188 90.0645 -27.1649 29.3357 -90.081 152.6896 64.9963 -173.2335 -58.3343 -175.6957 -53.9254 60.9737 -55.4549 66.3153 -178.7855 -175.1437 5.2594 -2.5721 177.831 174.5184 -5.504 2.1233 -177.8991 -179.92 -59.7616 60.172 59.8562 -179.9853 -60.0518 -57.5524 62.6061 -177.4604 1.2303 -178.3743 -179.1691 1.2262 173.9287 -66.3467 53.7088 -5.6755 114.0491 -125.8955 -0.3395 179.302 179.6831 -0.6754 -179.2536 0.6315 0.3509 -179.764 -0.7215 178.8343 -179.4857 0.0701 178.8073 -1.0775 -0.8328 179.2824 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00173 0.00282 0.00428 0.00444 0.00524 0.00658 0.01026 0.01086 0.01195 0.01615 0.01720 0.01806 0.01841 0.02069 0.02090 0.02467 0.02576 0.02621 0.02758 0.02904 0.03347 0.03464 0.03790 0.04240 0.04505 0.04544 0.04785 0.05143 0.05770 0.05905 0.06526 0.07125 0.07399 0.09643 0.09791 0.09879 0.10630 0.10769 0.10964 0.11376 0.11664 0.12021 0.12045 0.12197 0.12237 0.12569 0.13468 0.14041 0.14554 0.15445 0.15668 0.16507 0.18365 0.19064 0.19630 0.19885 0.20754 0.21071 0.22073 0.22924 0.23386 0.23500 0.23672 0.23755 0.24218 0.24902 0.25008 0.26081 0.27452 0.29364 0.30374 0.31009 0.31081 0.31716 0.31858 0.32286 0.32564 0.33076 0.33165 0.33376 0.33465 0.33730 0.34212 0.34766 0.35402 0.36000 0.36155 0.36465 0.36965 0.37448 0.37692 0.38627 0.39171 0.39546 0.40459 0.41926 0.42972 0.44374 0.45246 0.45555 0.46743 0.46809 0.48933 0.50573 0.51456 0.57532 0.77505 1.17665 Angle between quadratic step and forces= 68.90 degrees. 1 2 0.00024526 0.00000006 0.00000002 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 3.33248 2.55877 2.57212 2.56663 2.66373 2.72722 2.67688 2.63446 2.60889 2.40152 2.63801 2.47503 2.62812 2.89019 2.06617 2.06615 2.86890 2.07312 2.07097 2.66027 2.64976 2.89058 2.07003 2.07045 2.63416 2.83917 2.62074 2.04608 2.61912 2.04224 2.56870 2.03186 2.06682 2.06413 2.06616 2.03497 2.63034 2.04578 2.03786 1.98067 2.19350 2.23206 1.85551 2.19320 1.84097 2.02477 2.01363 2.24477 1.98421 1.88063 1.91898 1.88249 1.90988 1.88462 1.89902 1.89659 1.90974 1.93091 1.93703 1.89008 2.08624 2.12561 2.06375 1.98732 1.87017 1.89494 1.91852 1.92566 1.86232 2.11012 2.09450 2.07855 2.11509 2.07897 2.08913 2.07968 2.10135 2.10214 1.84485 2.12445 2.31369 1.93380 1.94549 1.93598 1.88295 1.88449 1.87869 1.95154 2.14631 2.18500 1.85146 1.85234 1.96430 1.85128 1.96227 1.97268 2.08063 2.09784 2.10469 2.08082 2.08613 2.11623 1.93182 2.12184 2.22951 1.36084 -2.83707 -0.78711 3.02976 0.92614 -1.13440 -0.15415 2.98524 2.90781 -0.23599 3.08641 -0.07386 0.01028 3.13320 -3.07878 0.03671 -0.00456 3.11093 -3.03607 0.10807 -2.30843 0.96756 -0.00303 -3.11782 0.00990 -3.12450 -2.62705 1.57192 -0.47412 0.51200 -1.57221 2.66494 1.13440 -3.02350 -1.01813 -3.06647 -0.94118 1.06419 -0.96787 1.15742 -3.12040 -3.05683 0.09179 -0.04489 3.10374 3.04592 -0.09606 0.03706 -3.10493 -3.14020 -1.04304 1.05020 1.04469 -3.14134 -1.04810 -1.00448 1.09268 -3.09727 0.02147 -3.11322 -3.12709 0.02140 3.03563 -1.15797 0.93739 -0.09906 1.99053 -2.19729 -0.00593 3.12941 3.13606 -0.01179 -3.12857 0.01102 0.00612 -3.13747 -0.01259 3.12125 -3.13262 0.00122 3.12078 -0.01881 -0.01453 3.12907 -0.00000 -0.00001 0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00002 -0.00000 0.00002 -0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00003 0.00001 -0.00000 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00016 0.00013 0.00013 -0.00002 0.00000 0.00000 0.00011 0.00016 0.00012 0.00017 -0.00004 0.00001 -0.00005 0.00000 -0.00004 0.00004 -0.00003 0.00005 -0.00016 -0.00022 0.00029 0.00034 0.00010 0.00002 -0.00013 -0.00004 -0.00015 -0.00016 -0.00013 -0.00010 -0.00011 -0.00008 0.00012 0.00015 0.00013 0.00010 0.00013 0.00011 0.00013 0.00016 0.00014 0.00014 0.00008 0.00008 0.00002 -0.00012 -0.00015 -0.00006 -0.00010 0.00008 0.00008 0.00007 0.00004 0.00004 0.00003 0.00006 0.00005 0.00005 -0.00003 -0.00004 0.00002 0.00002 -0.00013 -0.00015 -0.00017 -0.00018 -0.00020 -0.00023 0.00001 -0.00001 0.00004 0.00002 -0.00001 -0.00003 -0.00001 -0.00003 0.00011 0.00002 0.00005 -0.00005 0.00002 0.00004 0.00004 0.00006 -0.00002 -0.00004 0.00006 -0.00006 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00004 0.00004 0.00006 0.00002 -0.00002 -0.00006 -0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00003 -0.00004 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00002 -0.00000 0.00002 -0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00003 0.00001 -0.00000 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00016 0.00013 0.00013 -0.00002 0.00000 0.00000 0.00011 0.00016 0.00012 0.00017 -0.00004 0.00001 -0.00005 0.00000 -0.00004 0.00004 -0.00003 0.00005 -0.00016 -0.00022 0.00029 0.00034 0.00010 0.00002 -0.00013 -0.00004 -0.00015 -0.00016 -0.00013 -0.00010 -0.00011 -0.00008 0.00012 0.00015 0.00013 0.00010 0.00013 0.00011 0.00013 0.00016 0.00014 0.00014 0.00008 0.00008 0.00002 -0.00012 -0.00015 -0.00006 -0.00010 0.00008 0.00008 0.00007 0.00004 0.00004 0.00003 0.00006 0.00005 0.00005 -0.00003 -0.00004 0.00002 0.00002 -0.00013 -0.00015 -0.00017 -0.00018 -0.00020 -0.00023 0.00001 -0.00001 0.00004 0.00002 -0.00001 -0.00003 -0.00001 -0.00003 0.00011 0.00002 0.00005 -0.00005 0.00002 0.00004 0.00004 0.00006 3.33246 2.55873 2.57217 2.56657 2.66371 2.72722 2.67688 2.63446 2.60889 2.40151 2.63803 2.47503 2.62811 2.89019 2.06619 2.06615 2.86890 2.07313 2.07097 2.66025 2.64976 2.89057 2.07003 2.07046 2.63417 2.83918 2.62074 2.04608 2.61911 2.04224 2.56870 2.03186 2.06681 2.06413 2.06616 2.03497 2.63035 2.04578 2.03786 1.98066 2.19350 2.23206 1.85550 2.19322 1.84098 2.02478 2.01360 2.24481 1.98427 1.88065 1.91896 1.88243 1.90988 1.88463 1.89901 1.89658 1.90972 1.93090 1.93706 1.89009 2.08626 2.12557 2.06376 1.98733 1.87019 1.89491 1.91854 1.92567 1.86230 2.11011 2.09452 2.07853 2.11509 2.07896 2.08914 2.07968 2.10133 2.10215 1.84486 2.12445 2.31368 1.93382 1.94547 1.93598 1.88295 1.88449 1.87870 1.95154 2.14632 2.18500 1.85146 1.85237 1.96430 1.85128 1.96224 1.97268 2.08064 2.09785 2.10468 2.08084 2.08612 2.11623 1.93181 2.12185 2.22950 1.36100 -2.83694 -0.78698 3.02974 0.92614 -1.13440 -0.15403 2.98540 2.90794 -0.23582 3.08637 -0.07384 0.01023 3.13320 -3.07882 0.03675 -0.00459 3.11098 -3.03624 0.10786 -2.30814 0.96791 -0.00293 -3.11781 0.00977 -3.12454 -2.62720 1.57176 -0.47425 0.51191 -1.57232 2.66486 1.13452 -3.02334 -1.01800 -3.06637 -0.94104 1.06430 -0.96774 1.15759 -3.12026 -3.05670 0.09188 -0.04481 3.10376 3.04580 -0.09621 0.03699 -3.10502 -3.14011 -1.04296 1.05027 1.04473 -3.14130 -1.04807 -1.00442 1.09274 -3.09722 0.02144 -3.11325 -3.12707 0.02142 3.03550 -1.15812 0.93722 -0.09924 1.99033 -2.19752 -0.00592 3.12940 3.13610 -0.01177 -3.12858 0.01099 0.00612 -3.13750 -0.01248 3.12127 -3.13257 0.00118 3.12080 -0.01876 -0.01449 3.12913 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001256 0.000245 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.677899e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7635 1.354 1.3611 1.3582 1.4096 1.4432 1.4165 1.3941 1.3806 1.2708 1.396 1.3097 1.3907 1.5294 1.0934 1.0934 1.5182 1.097 1.0959 1.4078 1.4022 1.5296 1.0954 1.0956 1.3939 1.5024 1.3868 1.0827 1.386 1.0807 1.3593 1.0752 1.0937 1.0923 1.0934 1.0769 1.3919 1.0826 1.0784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 113.4841 125.6782 127.8877 106.3128 125.6609 105.48 116.011 115.3727 128.6161 113.6871 107.7523 109.9496 107.8589 109.428 107.9811 108.8057 108.6665 109.4203 110.6329 110.9836 108.2936 119.5326 121.7886 118.2442 113.8651 107.1529 108.5719 109.9232 110.3323 106.7033 120.9007 120.006 119.0921 121.1855 119.1163 119.6981 119.1567 120.3982 120.4439 105.7022 121.7218 132.5649 110.7988 111.4683 110.9236 107.8852 107.9731 107.6409 111.8153 122.9747 125.1914 106.0811 106.1313 112.546 106.0706 112.4296 113.0261 119.2115 120.1977 120.5898 119.2223 119.5263 121.2513 110.6849 121.5723 127.7413 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 77.9705 -162.5521 -45.0983 173.5924 53.0641 -64.9965 -8.8319 171.0416 166.6054 -13.521 176.8384 -4.2316 0.589 179.519 -176.401 2.1035 -0.2615 178.243 -173.9542 6.1921 -132.2631 55.4374 -0.1734 -178.6382 0.5673 -179.0204 -150.5188 90.0645 -27.1649 29.3357 -90.081 152.6896 64.9963 -173.2335 -58.3343 -175.6957 -53.9254 60.9737 -55.4549 66.3153 -178.7855 -175.1437 5.2594 -2.5721 177.831 174.5184 -5.504 2.1233 -177.8991 -179.92 -59.7616 60.172 59.8562 -179.9853 -60.0518 -57.5524 62.6061 -177.4604 1.2303 -178.3743 -179.1691 1.2262 173.9287 -66.3467 53.7088 -5.6755 114.0491 -125.8955 -0.3395 179.302 179.6831 -0.6754 -179.2536 0.6315 0.3509 -179.764 -0.7215 178.8343 -179.4857 0.0701 178.8073 -1.0775 -0.8328 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2197.1785649555 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 -0.0457075192 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.172970 0.000000 6.040187 2.169573 0.000000 6.147034 2.167966 2.172746 0.000000 6.010717 5.461225 5.299780 3.980301 0.000000 8.147097 6.023112 4.565902 4.199279 3.672258 0.000000 5.948227 4.191573 2.973503 2.865820 2.960212 2.280467 0.000000 10.344815 8.018615 6.402174 6.121345 5.552192 2.228281 4.477931 0.000000 6.816468 5.195980 4.070678 3.506592 2.461355 1.416544 1.270831 3.596384 0.000000 6.882182 5.987992 5.298548 4.287964 1.409586 2.490471 2.525906 4.240295 1.529424 0.000000 6.534865 5.103987 5.257178 3.461337 1.443181 4.109377 3.538728 5.878755 3.113891 2.385583 0.000000 4.555505 3.675716 3.044355 2.956297 2.890672 3.619482 1.395973 5.830067 2.373234 3.042386 3.562969 0.000000 6.088060 5.238732 5.952291 4.085786 2.408346 5.581748 4.660834 7.396628 4.473815 3.694704 1.518156 4.277853 0.000000 4.019802 2.377129 2.381256 2.387123 3.735027 4.640891 2.422368 6.836928 3.504379 4.185966 3.980555 1.407755 4.360227 0.000000 4.020514 4.786973 4.324559 4.292886 3.036481 4.351344 2.444826 6.460960 3.059232 3.262902 4.096941 1.402194 4.621476 2.411676 0.000000 2.723456 2.702311 3.406316 3.490488 4.477784 5.953854 3.702256 8.166986 4.731043 5.175797 4.756376 2.437283 4.727059 1.393938 2.787984 0.000000 8.693648 5.977081 4.194942 4.308072 4.876368 1.394098 2.792456 2.262158 2.500728 3.821891 5.154777 4.175921 6.583120 4.960576 5.095571 6.325198 0.000000 4.699294 4.364729 5.421173 3.842689 2.996546 6.085709 4.603504 8.127764 4.816044 4.334304 2.554139 3.812660 1.529629 3.537774 4.084784 3.524030 6.948096 0.000000 9.291239 7.343158 5.925581 5.418891 4.285981 1.380565 3.588114 1.309730 2.512871 2.948521 4.725490 4.851832 6.232661 5.947983 5.388869 7.224976 2.220509 6.974996 0.000000 5.215307 1.354042 1.361105 1.358204 4.457885 4.700708 2.850850 6.739493 3.877007 4.787203 4.284584 2.520808 4.754555 1.502423 3.794465 2.497375 4.710038 4.109407 6.038107 0.000000 2.732513 4.962167 4.962771 4.994558 3.914036 5.724326 3.711235 7.847333 4.405620 4.458115 4.857513 2.429682 4.976187 2.787386 1.386838 2.420750 6.424744 4.082654 6.764971 4.289603 0.000000 1.763471 4.087732 4.579467 4.654214 4.535682 6.390873 4.184813 8.592545 5.075933 5.270290 5.130062 2.792264 5.006745 2.397188 2.396855 1.385978 6.936803 3.793598 7.558727 3.768905 1.391914 0.000000 10.011258 7.262816 5.464601 5.525355 5.837060 2.194745 4.090025 1.390742 3.569562 4.640453 6.086886 5.481208 7.574005 6.314287 6.302207 7.678309 1.359296 8.104811 2.149855 6.027293 7.660939 8.252375 0.000000 6.924645 6.726255 5.952569 5.198919 2.030326 2.972141 3.022601 4.504874 2.135476 1.093371 3.292347 3.392805 4.411766 4.689535 3.183788 5.545433 4.303151 4.941155 3.224799 5.509127 4.340091 5.384677 5.024431 0.000000 7.895784 6.646986 5.948013 4.744125 2.057682 2.569732 3.329323 3.844747 2.155692 1.093362 2.539025 4.032282 3.933219 5.080377 4.354114 6.124943 3.919442 4.882484 2.581544 5.471514 5.533958 6.300551 4.479099 1.768892 0.000000 7.608751 6.003553 6.022118 4.177096 2.073584 4.174712 4.188290 5.598369 3.479012 2.586028 1.097050 4.470101 2.163812 4.987441 4.989991 5.836856 5.270222 3.499090 4.490729 5.161559 5.841486 6.202944 5.993824 3.487547 2.254386 0.000000 6.511903 4.243670 4.323514 2.426203 2.082196 3.741008 3.036234 5.593250 2.837604 2.687669 1.095910 3.199242 2.167350 3.413353 4.082129 4.369222 4.553686 2.789027 4.567594 3.401737 4.912695 5.015197 5.570533 3.714372 2.900841 1.777439 0.000000 6.861508 5.441228 6.321318 4.274482 3.334891 6.123903 5.365405 7.807167 5.163992 4.481498 2.117934 5.096963 1.095413 5.012083 5.604534 5.400432 7.029810 2.163708 6.729398 5.120931 5.962332 5.848841 7.960229 5.301101 4.533318 2.418089 2.504270 0.000000 6.391621 6.246587 6.906383 5.122620 2.625850 6.093776 5.312885 7.805663 4.983106 3.916332 2.136527 4.902130 1.095636 5.155897 4.970856 5.415045 7.226239 2.169061 6.582823 5.728293 5.245833 5.443890 8.145176 4.432958 4.089419 2.485373 3.058789 1.757908 0.000000 4.873313 5.759688 5.061700 5.007654 3.046341 4.089712 2.677197 6.021267 2.917958 2.936846 4.336671 2.148475 5.028477 3.393008 1.082739 3.870658 4.968861 4.757004 4.925872 4.664816 2.140911 3.379217 6.035281 2.523609 4.002311 5.064303 4.471364 6.050917 5.219698 0.000000 2.859735 2.335678 3.616379 3.737555 5.330852 6.787544 4.572812 8.978475 5.624544 6.101689 5.390363 3.416800 5.184527 2.153027 3.868672 1.080706 7.049259 3.862059 8.087007 2.698384 3.399121 2.146334 8.406269 6.551584 6.992426 6.464780 4.920754 5.696101 5.937140 4.951353 0.000000 8.211538 5.199440 3.268079 3.776314 5.121292 2.162377 2.587159 3.320519 2.796626 4.279296 5.336917 3.847106 6.650016 4.397793 4.914030 5.749311 1.075213 6.801471 3.244229 3.988109 6.146943 6.486816 2.231816 4.811396 4.561908 5.629125 4.586103 7.082810 7.399730 4.985191 6.383656 0.000000 4.767674 4.961368 6.290108 4.743769 3.969874 7.174751 5.671778 9.198071 5.902388 5.348722 3.496287 4.795771 2.173494 4.393190 4.941918 4.099833 8.037280 1.093712 8.036233 4.943634 4.694551 4.253578 9.191435 5.893347 5.857492 4.320747 3.795601 2.509649 2.501533 5.628777 4.241988 7.870784 0.000000 3.929748 4.504985 5.323965 4.089037 2.709969 5.868763 4.214174 7.980080 4.499389 4.011630 2.830082 3.229678 2.180792 3.146992 3.196679 3.005942 6.776774 1.092293 6.785737 4.092595 3.067084 2.949850 7.967781 4.420627 4.748317 3.847136 3.136821 3.080563 2.542496 3.865869 3.567596 6.632084 1.767227 0.000000 4.685152 3.338325 4.581317 2.994284 3.420133 5.927609 4.318919 8.004042 4.729432 4.586458 2.825380 3.562796 2.174799 2.956104 4.152743 3.027255 6.597177 1.093367 6.950088 3.232539 4.213433 3.683734 7.805371 5.312586 5.150296 3.805414 2.617422 2.512571 3.080339 4.965326 3.192960 6.310451 1.769081 1.764201 0.000000 9.398326 7.883718 6.656736 5.936124 4.030687 2.164227 4.066698 2.121476 2.844929 2.693799 4.563643 5.163418 6.017494 6.339170 5.496328 7.527541 3.253285 6.894478 1.076857 6.592209 6.825982 7.720308 3.197847 2.798114 2.111123 4.196784 4.657091 6.550585 6.195060 4.916832 8.433696 4.231978 7.909789 6.686049 7.034854 0.000000 2.875789 6.014746 6.014022 6.051915 4.481534 6.429658 4.587090 8.459341 5.137080 5.001664 5.554017 3.408960 5.589589 3.869950 2.146071 3.400903 7.207643 4.744764 7.349881 5.372106 1.082579 2.154773 8.378656 4.672959 6.060864 6.478264 5.763255 6.622325 5.669098 2.467810 4.292120 7.009748 5.228733 3.665785 5.047511 7.301785 0.000000 10.833510 7.824218 5.931871 6.193946 6.883943 3.249754 4.977078 2.160455 4.590130 5.712284 7.070302 6.351104 8.542251 7.082061 7.218811 8.446174 2.192053 9.042120 3.173177 6.658602 8.553629 9.086390 1.078391 6.093108 5.538344 6.967710 6.483545 8.873451 9.155899 6.986141 9.113609 2.747350 10.124206 8.932812 8.670083 4.181625 9.289613 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3648336 0.1549008 0.1432972 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= 1.21D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 5.97D-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= 621 618 620 621 621 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20842312443 -1580.20842312444 -0.000000000015 -1580.20842312 2 1.574851914441e+03 -8.110299241939e+03 2.758096023489e+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= 3.54D+02 1.05D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 4.57D-14 1.00D-09 XBig12= 4.96D+01 9.87D-01. 114 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 4.77D-01 8.70D-02. 114 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 2.94D-03 6.89D-03. 114 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 8.72D-06 3.21D-04. 106 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 1.89D-08 1.02D-05. 46 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 2.78D-11 5.34D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 4.17D-14 2.53D-08. 1 vectors produced by pass 8 Test12= 4.57D-14 1.00D-09 XBig12= 7.55D-17 1.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 726 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 316.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 438.004 7.337 268.874 7.436 -27.666 243.626 437.216 10.131 287.755 5.721 -35.769 259.621 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT92411S Mon Dec 13 06:29:40 2021 -2.69324591e-01 1.74641922e+00 -2.73908702e-01 4.38004011e+02 7.33745304e+00 2.68873508e+02 7.43598826e+00 -2.76656643e+01 2.43626372e+02 -11.3880 -9.4062 0.0009 0.0019 0.0023 1.0696 22.2124 31.0384 43.1343 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.9359 30.9998 43.1291 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0.0044261 0.053226 0.0062197 0.1744869 0.0174762 0.0519128 0.0283732 0.1351267 0.1206933 -0.0314138 0.0295807 -0.0119214 0.137044 -0.0073385 0.0431623 -0.0056984 0.250951 -0.0618689 0.105699 0.0833424 0.1227637 -0.0378056 -0.1228889 0.0957209 -0.1177457 0.006867 0.021348 0.0017135 -0.0363396 -0.0072893 0.0947326 0.059506 -0.0882506 0.0501656 -0.1482612 0.0102048 -0.0618974 0.0009158 -0.1078863 -0.1565387 0.0512145 0.0104813 0.0708202 0.0922347 0.143595 0.0013892 0.0115606 0.0059157 0.058887 -0.0098549 0.0117337 -0.0068071 0.2089186 0.1210007 0.0500773 -0.0176893 0.0646691 0.0715373 0.087315 0.000825 0.0830092 0.109826 0.1164684 0.0426401 0.0240838 0.015824 -0.0244983 -0.0152117 0.0386545 -0.0261783 0.2148698 412.0152106|-58.6475482|298.1150398|-26.6893292|-16.294477|240.3736404 -0.000001430 -0.000009942 0.000007795 0.000014842 -0.000000912 0.000000473 0.000005684 -0.000010004 0.000002750 -0.000005166 0.000000283 -0.000007005 0.000003537 0.000001359 -0.000003860 -0.000002118 0.000003612 -0.000000133 0.000005554 -0.000002175 -0.000011302 -0.000000778 0.000003021 0.000008842 -0.000002077 -0.000000159 -0.000006846 -0.000002140 0.000001199 0.000003554 0.000000726 0.000002809 -0.000003440 -0.000010651 -0.000001708 0.000013166 -0.000002984 -0.000000562 -0.000005422 0.000008212 0.000001021 0.000001394 -0.000006933 -0.000005423 0.000000194 -0.000001970 -0.000002752 0.000004960 0.000004605 0.000003255 0.000007466 0.000001101 -0.000001744 0.000003484 -0.000001269 0.000004868 -0.000014328 0.000006279 0.000004204 0.000031873 -0.000001328 -0.000007520 0.000000217 -0.000010983 -0.000007193 0.000010316 0.000001914 0.000004842 -0.000018970 -0.000005702 -0.000000494 -0.000009498 -0.000004912 0.000003934 -0.000007008 0.000003661 0.000006540 -0.000005463 0.000002895 0.000001369 -0.000004757 0.000004994 0.000006314 -0.000001725 0.000000824 0.000004487 -0.000005138 -0.000006023 -0.000002426 0.000000578 0.000001900 -0.000006076 0.000009161 0.000003318 0.000000078 0.000001888 0.000000891 0.000000048 0.000000567 0.000000524 -0.000000995 0.000000423 0.000004698 0.000003523 0.000002636 -0.000003220 0.000006114 -0.000007425 -0.000009035 -0.000006195 0.000003940 0.000002560 0.000003401 -0.000003354 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/CONF79/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 CONF79 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 2197.1785649555 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 -0.0457075192 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.172970 0.000000 6.040187 2.169573 0.000000 6.147034 2.167966 2.172746 0.000000 6.010717 5.461225 5.299780 3.980301 0.000000 8.147097 6.023112 4.565902 4.199279 3.672258 0.000000 5.948227 4.191573 2.973503 2.865820 2.960212 2.280467 0.000000 10.344815 8.018615 6.402174 6.121345 5.552192 2.228281 4.477931 0.000000 6.816468 5.195980 4.070678 3.506592 2.461355 1.416544 1.270831 3.596384 0.000000 6.882182 5.987992 5.298548 4.287964 1.409586 2.490471 2.525906 4.240295 1.529424 0.000000 6.534865 5.103987 5.257178 3.461337 1.443181 4.109377 3.538728 5.878755 3.113891 2.385583 0.000000 4.555505 3.675716 3.044355 2.956297 2.890672 3.619482 1.395973 5.830067 2.373234 3.042386 3.562969 0.000000 6.088060 5.238732 5.952291 4.085786 2.408346 5.581748 4.660834 7.396628 4.473815 3.694704 1.518156 4.277853 0.000000 4.019802 2.377129 2.381256 2.387123 3.735027 4.640891 2.422368 6.836928 3.504379 4.185966 3.980555 1.407755 4.360227 0.000000 4.020514 4.786973 4.324559 4.292886 3.036481 4.351344 2.444826 6.460960 3.059232 3.262902 4.096941 1.402194 4.621476 2.411676 0.000000 2.723456 2.702311 3.406316 3.490488 4.477784 5.953854 3.702256 8.166986 4.731043 5.175797 4.756376 2.437283 4.727059 1.393938 2.787984 0.000000 8.693648 5.977081 4.194942 4.308072 4.876368 1.394098 2.792456 2.262158 2.500728 3.821891 5.154777 4.175921 6.583120 4.960576 5.095571 6.325198 0.000000 4.699294 4.364729 5.421173 3.842689 2.996546 6.085709 4.603504 8.127764 4.816044 4.334304 2.554139 3.812660 1.529629 3.537774 4.084784 3.524030 6.948096 0.000000 9.291239 7.343158 5.925581 5.418891 4.285981 1.380565 3.588114 1.309730 2.512871 2.948521 4.725490 4.851832 6.232661 5.947983 5.388869 7.224976 2.220509 6.974996 0.000000 5.215307 1.354042 1.361105 1.358204 4.457885 4.700708 2.850850 6.739493 3.877007 4.787203 4.284584 2.520808 4.754555 1.502423 3.794465 2.497375 4.710038 4.109407 6.038107 0.000000 2.732513 4.962167 4.962771 4.994558 3.914036 5.724326 3.711235 7.847333 4.405620 4.458115 4.857513 2.429682 4.976187 2.787386 1.386838 2.420750 6.424744 4.082654 6.764971 4.289603 0.000000 1.763471 4.087732 4.579467 4.654214 4.535682 6.390873 4.184813 8.592545 5.075933 5.270290 5.130062 2.792264 5.006745 2.397188 2.396855 1.385978 6.936803 3.793598 7.558727 3.768905 1.391914 0.000000 10.011258 7.262816 5.464601 5.525355 5.837060 2.194745 4.090025 1.390742 3.569562 4.640453 6.086886 5.481208 7.574005 6.314287 6.302207 7.678309 1.359296 8.104811 2.149855 6.027293 7.660939 8.252375 0.000000 6.924645 6.726255 5.952569 5.198919 2.030326 2.972141 3.022601 4.504874 2.135476 1.093371 3.292347 3.392805 4.411766 4.689535 3.183788 5.545433 4.303151 4.941155 3.224799 5.509127 4.340091 5.384677 5.024431 0.000000 7.895784 6.646986 5.948013 4.744125 2.057682 2.569732 3.329323 3.844747 2.155692 1.093362 2.539025 4.032282 3.933219 5.080377 4.354114 6.124943 3.919442 4.882484 2.581544 5.471514 5.533958 6.300551 4.479099 1.768892 0.000000 7.608751 6.003553 6.022118 4.177096 2.073584 4.174712 4.188290 5.598369 3.479012 2.586028 1.097050 4.470101 2.163812 4.987441 4.989991 5.836856 5.270222 3.499090 4.490729 5.161559 5.841486 6.202944 5.993824 3.487547 2.254386 0.000000 6.511903 4.243670 4.323514 2.426203 2.082196 3.741008 3.036234 5.593250 2.837604 2.687669 1.095910 3.199242 2.167350 3.413353 4.082129 4.369222 4.553686 2.789027 4.567594 3.401737 4.912695 5.015197 5.570533 3.714372 2.900841 1.777439 0.000000 6.861508 5.441228 6.321318 4.274482 3.334891 6.123903 5.365405 7.807167 5.163992 4.481498 2.117934 5.096963 1.095413 5.012083 5.604534 5.400432 7.029810 2.163708 6.729398 5.120931 5.962332 5.848841 7.960229 5.301101 4.533318 2.418089 2.504270 0.000000 6.391621 6.246587 6.906383 5.122620 2.625850 6.093776 5.312885 7.805663 4.983106 3.916332 2.136527 4.902130 1.095636 5.155897 4.970856 5.415045 7.226239 2.169061 6.582823 5.728293 5.245833 5.443890 8.145176 4.432958 4.089419 2.485373 3.058789 1.757908 0.000000 4.873313 5.759688 5.061700 5.007654 3.046341 4.089712 2.677197 6.021267 2.917958 2.936846 4.336671 2.148475 5.028477 3.393008 1.082739 3.870658 4.968861 4.757004 4.925872 4.664816 2.140911 3.379217 6.035281 2.523609 4.002311 5.064303 4.471364 6.050917 5.219698 0.000000 2.859735 2.335678 3.616379 3.737555 5.330852 6.787544 4.572812 8.978475 5.624544 6.101689 5.390363 3.416800 5.184527 2.153027 3.868672 1.080706 7.049259 3.862059 8.087007 2.698384 3.399121 2.146334 8.406269 6.551584 6.992426 6.464780 4.920754 5.696101 5.937140 4.951353 0.000000 8.211538 5.199440 3.268079 3.776314 5.121292 2.162377 2.587159 3.320519 2.796626 4.279296 5.336917 3.847106 6.650016 4.397793 4.914030 5.749311 1.075213 6.801471 3.244229 3.988109 6.146943 6.486816 2.231816 4.811396 4.561908 5.629125 4.586103 7.082810 7.399730 4.985191 6.383656 0.000000 4.767674 4.961368 6.290108 4.743769 3.969874 7.174751 5.671778 9.198071 5.902388 5.348722 3.496287 4.795771 2.173494 4.393190 4.941918 4.099833 8.037280 1.093712 8.036233 4.943634 4.694551 4.253578 9.191435 5.893347 5.857492 4.320747 3.795601 2.509649 2.501533 5.628777 4.241988 7.870784 0.000000 3.929748 4.504985 5.323965 4.089037 2.709969 5.868763 4.214174 7.980080 4.499389 4.011630 2.830082 3.229678 2.180792 3.146992 3.196679 3.005942 6.776774 1.092293 6.785737 4.092595 3.067084 2.949850 7.967781 4.420627 4.748317 3.847136 3.136821 3.080563 2.542496 3.865869 3.567596 6.632084 1.767227 0.000000 4.685152 3.338325 4.581317 2.994284 3.420133 5.927609 4.318919 8.004042 4.729432 4.586458 2.825380 3.562796 2.174799 2.956104 4.152743 3.027255 6.597177 1.093367 6.950088 3.232539 4.213433 3.683734 7.805371 5.312586 5.150296 3.805414 2.617422 2.512571 3.080339 4.965326 3.192960 6.310451 1.769081 1.764201 0.000000 9.398326 7.883718 6.656736 5.936124 4.030687 2.164227 4.066698 2.121476 2.844929 2.693799 4.563643 5.163418 6.017494 6.339170 5.496328 7.527541 3.253285 6.894478 1.076857 6.592209 6.825982 7.720308 3.197847 2.798114 2.111123 4.196784 4.657091 6.550585 6.195060 4.916832 8.433696 4.231978 7.909789 6.686049 7.034854 0.000000 2.875789 6.014746 6.014022 6.051915 4.481534 6.429658 4.587090 8.459341 5.137080 5.001664 5.554017 3.408960 5.589589 3.869950 2.146071 3.400903 7.207643 4.744764 7.349881 5.372106 1.082579 2.154773 8.378656 4.672959 6.060864 6.478264 5.763255 6.622325 5.669098 2.467810 4.292120 7.009748 5.228733 3.665785 5.047511 7.301785 0.000000 10.833510 7.824218 5.931871 6.193946 6.883943 3.249754 4.977078 2.160455 4.590130 5.712284 7.070302 6.351104 8.542251 7.082061 7.218811 8.446174 2.192053 9.042120 3.173177 6.658602 8.553629 9.086390 1.078391 6.093108 5.538344 6.967710 6.483545 8.873451 9.155899 6.986141 9.113609 2.747350 10.124206 8.932812 8.670083 4.181625 9.289613 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3648336 0.1549008 0.1432972 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= 1.21D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 5.97D-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= 621 618 620 621 621 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20842312452 -1580.20842312 1 1.574851914460e+03 -8.110299240648e+03 2.758096022179e+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. PT912.300S Mon Dec 13 06:30:21 2021 GINC-DEPAZ16 PAULAPLA 13-Dec-2021 0 Wavefunction triflumizole_E CONF79 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2084231 RMSD=4.779e-09 Dipole=0.4617544,1.72526,-0.0883311 Quadrupole=-11.2911475,2.3364542,8.9546933,11.9194308,4.3456585,-2.6660952 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.4819734206 2.2699803105 -0.7465687709 0 -2.3351218612 -1.6045008778 1.9253292245 0 -1.1542534428 -2.6331145679 0.4238129372 0 -0.1913711334 -1.293487759 1.8377015033 0 1.4336035619 1.9896877507 0.2810986485 0 2.9211685572 -1.1235457493 -0.9760438817 0 0.6943340261 -0.6596655453 -0.8130950756 0 4.9321748095 -1.9610425724 -1.4447533767 0 1.8747827481 -0.190759554 -0.7721235886 0 2.3209465243 1.2516499351 -0.5281326633 0 1.554833943 1.6913367113 1.6878896264 0 -0.4816881363 0.0904848298 -0.7584547778 0 0.6736145057 2.6494566388 2.4690777517 0 -1.5133033058 -0.2992197516 0.116573151 0 -0.7361833228 1.1319221107 -1.662217714 0 -2.7371819898 0.3679755163 0.1225071305 0 2.7747374186 -2.5084199529 -1.0407745046 0 -0.8213047715 2.4805699603 2.1925670107 0 4.2519413135 -0.8618442849 -1.2339486224 0 -1.3000647972 -1.442718045 1.0674759512 0 -1.9542401462 1.7949505362 -1.6693561617 0 -2.9415322645 1.4117899575 -0.7661028907 0 4.0128113576 -2.9967364857 -1.3171893925 0 2.3822654079 1.7523114129 -1.4982037507 0 3.3199560897 1.2530946852 -0.0838147897 0 2.6055914617 1.8056039769 1.9817779201 0 1.258771282 0.6514312686 1.8666717004 0 0.8777881322 2.4823103638 3.5322355831 0 0.9887210489 3.6746604519 2.2452868051 0 0.0355418607 1.4200842723 -2.3648737897 0 -3.5142329136 0.0789124957 0.8157316983 0 1.8264745933 -2.9852865329 -0.8690800979 0 -1.4076579195 3.1941776186 2.7783647845 0 -1.0534133998 2.6418379523 1.1374740286 0 -1.1556060159 1.4732294405 2.4551679047 0 4.6553826718 0.1356346142 -1.2774475705 0 -2.1295524851 2.604334506 -2.3665945509 0 4.306024972 -4.0286933637 -1.426812358 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/CONF79/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 CONF79 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 2197.1785649555 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 -0.0457075192 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.172970 0.000000 6.040187 2.169573 0.000000 6.147034 2.167966 2.172746 0.000000 6.010717 5.461225 5.299780 3.980301 0.000000 8.147097 6.023112 4.565902 4.199279 3.672258 0.000000 5.948227 4.191573 2.973503 2.865820 2.960212 2.280467 0.000000 10.344815 8.018615 6.402174 6.121345 5.552192 2.228281 4.477931 0.000000 6.816468 5.195980 4.070678 3.506592 2.461355 1.416544 1.270831 3.596384 0.000000 6.882182 5.987992 5.298548 4.287964 1.409586 2.490471 2.525906 4.240295 1.529424 0.000000 6.534865 5.103987 5.257178 3.461337 1.443181 4.109377 3.538728 5.878755 3.113891 2.385583 0.000000 4.555505 3.675716 3.044355 2.956297 2.890672 3.619482 1.395973 5.830067 2.373234 3.042386 3.562969 0.000000 6.088060 5.238732 5.952291 4.085786 2.408346 5.581748 4.660834 7.396628 4.473815 3.694704 1.518156 4.277853 0.000000 4.019802 2.377129 2.381256 2.387123 3.735027 4.640891 2.422368 6.836928 3.504379 4.185966 3.980555 1.407755 4.360227 0.000000 4.020514 4.786973 4.324559 4.292886 3.036481 4.351344 2.444826 6.460960 3.059232 3.262902 4.096941 1.402194 4.621476 2.411676 0.000000 2.723456 2.702311 3.406316 3.490488 4.477784 5.953854 3.702256 8.166986 4.731043 5.175797 4.756376 2.437283 4.727059 1.393938 2.787984 0.000000 8.693648 5.977081 4.194942 4.308072 4.876368 1.394098 2.792456 2.262158 2.500728 3.821891 5.154777 4.175921 6.583120 4.960576 5.095571 6.325198 0.000000 4.699294 4.364729 5.421173 3.842689 2.996546 6.085709 4.603504 8.127764 4.816044 4.334304 2.554139 3.812660 1.529629 3.537774 4.084784 3.524030 6.948096 0.000000 9.291239 7.343158 5.925581 5.418891 4.285981 1.380565 3.588114 1.309730 2.512871 2.948521 4.725490 4.851832 6.232661 5.947983 5.388869 7.224976 2.220509 6.974996 0.000000 5.215307 1.354042 1.361105 1.358204 4.457885 4.700708 2.850850 6.739493 3.877007 4.787203 4.284584 2.520808 4.754555 1.502423 3.794465 2.497375 4.710038 4.109407 6.038107 0.000000 2.732513 4.962167 4.962771 4.994558 3.914036 5.724326 3.711235 7.847333 4.405620 4.458115 4.857513 2.429682 4.976187 2.787386 1.386838 2.420750 6.424744 4.082654 6.764971 4.289603 0.000000 1.763471 4.087732 4.579467 4.654214 4.535682 6.390873 4.184813 8.592545 5.075933 5.270290 5.130062 2.792264 5.006745 2.397188 2.396855 1.385978 6.936803 3.793598 7.558727 3.768905 1.391914 0.000000 10.011258 7.262816 5.464601 5.525355 5.837060 2.194745 4.090025 1.390742 3.569562 4.640453 6.086886 5.481208 7.574005 6.314287 6.302207 7.678309 1.359296 8.104811 2.149855 6.027293 7.660939 8.252375 0.000000 6.924645 6.726255 5.952569 5.198919 2.030326 2.972141 3.022601 4.504874 2.135476 1.093371 3.292347 3.392805 4.411766 4.689535 3.183788 5.545433 4.303151 4.941155 3.224799 5.509127 4.340091 5.384677 5.024431 0.000000 7.895784 6.646986 5.948013 4.744125 2.057682 2.569732 3.329323 3.844747 2.155692 1.093362 2.539025 4.032282 3.933219 5.080377 4.354114 6.124943 3.919442 4.882484 2.581544 5.471514 5.533958 6.300551 4.479099 1.768892 0.000000 7.608751 6.003553 6.022118 4.177096 2.073584 4.174712 4.188290 5.598369 3.479012 2.586028 1.097050 4.470101 2.163812 4.987441 4.989991 5.836856 5.270222 3.499090 4.490729 5.161559 5.841486 6.202944 5.993824 3.487547 2.254386 0.000000 6.511903 4.243670 4.323514 2.426203 2.082196 3.741008 3.036234 5.593250 2.837604 2.687669 1.095910 3.199242 2.167350 3.413353 4.082129 4.369222 4.553686 2.789027 4.567594 3.401737 4.912695 5.015197 5.570533 3.714372 2.900841 1.777439 0.000000 6.861508 5.441228 6.321318 4.274482 3.334891 6.123903 5.365405 7.807167 5.163992 4.481498 2.117934 5.096963 1.095413 5.012083 5.604534 5.400432 7.029810 2.163708 6.729398 5.120931 5.962332 5.848841 7.960229 5.301101 4.533318 2.418089 2.504270 0.000000 6.391621 6.246587 6.906383 5.122620 2.625850 6.093776 5.312885 7.805663 4.983106 3.916332 2.136527 4.902130 1.095636 5.155897 4.970856 5.415045 7.226239 2.169061 6.582823 5.728293 5.245833 5.443890 8.145176 4.432958 4.089419 2.485373 3.058789 1.757908 0.000000 4.873313 5.759688 5.061700 5.007654 3.046341 4.089712 2.677197 6.021267 2.917958 2.936846 4.336671 2.148475 5.028477 3.393008 1.082739 3.870658 4.968861 4.757004 4.925872 4.664816 2.140911 3.379217 6.035281 2.523609 4.002311 5.064303 4.471364 6.050917 5.219698 0.000000 2.859735 2.335678 3.616379 3.737555 5.330852 6.787544 4.572812 8.978475 5.624544 6.101689 5.390363 3.416800 5.184527 2.153027 3.868672 1.080706 7.049259 3.862059 8.087007 2.698384 3.399121 2.146334 8.406269 6.551584 6.992426 6.464780 4.920754 5.696101 5.937140 4.951353 0.000000 8.211538 5.199440 3.268079 3.776314 5.121292 2.162377 2.587159 3.320519 2.796626 4.279296 5.336917 3.847106 6.650016 4.397793 4.914030 5.749311 1.075213 6.801471 3.244229 3.988109 6.146943 6.486816 2.231816 4.811396 4.561908 5.629125 4.586103 7.082810 7.399730 4.985191 6.383656 0.000000 4.767674 4.961368 6.290108 4.743769 3.969874 7.174751 5.671778 9.198071 5.902388 5.348722 3.496287 4.795771 2.173494 4.393190 4.941918 4.099833 8.037280 1.093712 8.036233 4.943634 4.694551 4.253578 9.191435 5.893347 5.857492 4.320747 3.795601 2.509649 2.501533 5.628777 4.241988 7.870784 0.000000 3.929748 4.504985 5.323965 4.089037 2.709969 5.868763 4.214174 7.980080 4.499389 4.011630 2.830082 3.229678 2.180792 3.146992 3.196679 3.005942 6.776774 1.092293 6.785737 4.092595 3.067084 2.949850 7.967781 4.420627 4.748317 3.847136 3.136821 3.080563 2.542496 3.865869 3.567596 6.632084 1.767227 0.000000 4.685152 3.338325 4.581317 2.994284 3.420133 5.927609 4.318919 8.004042 4.729432 4.586458 2.825380 3.562796 2.174799 2.956104 4.152743 3.027255 6.597177 1.093367 6.950088 3.232539 4.213433 3.683734 7.805371 5.312586 5.150296 3.805414 2.617422 2.512571 3.080339 4.965326 3.192960 6.310451 1.769081 1.764201 0.000000 9.398326 7.883718 6.656736 5.936124 4.030687 2.164227 4.066698 2.121476 2.844929 2.693799 4.563643 5.163418 6.017494 6.339170 5.496328 7.527541 3.253285 6.894478 1.076857 6.592209 6.825982 7.720308 3.197847 2.798114 2.111123 4.196784 4.657091 6.550585 6.195060 4.916832 8.433696 4.231978 7.909789 6.686049 7.034854 0.000000 2.875789 6.014746 6.014022 6.051915 4.481534 6.429658 4.587090 8.459341 5.137080 5.001664 5.554017 3.408960 5.589589 3.869950 2.146071 3.400903 7.207643 4.744764 7.349881 5.372106 1.082579 2.154773 8.378656 4.672959 6.060864 6.478264 5.763255 6.622325 5.669098 2.467810 4.292120 7.009748 5.228733 3.665785 5.047511 7.301785 0.000000 10.833510 7.824218 5.931871 6.193946 6.883943 3.249754 4.977078 2.160455 4.590130 5.712284 7.070302 6.351104 8.542251 7.082061 7.218811 8.446174 2.192053 9.042120 3.173177 6.658602 8.553629 9.086390 1.078391 6.093108 5.538344 6.967710 6.483545 8.873451 9.155899 6.986141 9.113609 2.747350 10.124206 8.932812 8.670083 4.181625 9.289613 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3648336 0.1549008 0.1432972 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= 1.21D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 5.97D-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= 621 618 620 621 621 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20842312452 -1580.20842312 1 1.574851914460e+03 -8.110299240648e+03 2.758096022179e+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 3.8041 325.92 0.2369 0.000 89 90 0.68578 -1580.06862605 2 Singlet-A 4.3558 284.64 0.0525 0.000 88 90 0.69936 3 Singlet-A 4.5041 275.27 0.0181 0.000 86 90 0.23181 89 91 0.64236 4 Singlet-A 4.9100 252.51 0.2479 0.000 86 90 -0.17223 87 90 0.66632 5 Singlet-A 5.2032 238.28 0.2416 0.000 85 90 0.40252 86 90 0.22788 88 91 0.22272 89 92 0.43279 6 Singlet-A 5.2101 237.97 0.0132 0.000 85 90 -0.17407 86 90 -0.22829 88 91 0.62995 7 Singlet-A 5.2360 236.79 0.0288 0.000 84 90 0.16340 86 90 0.45971 88 91 0.21208 89 91 -0.17590 89 92 -0.39751 8 Singlet-A 5.3610 231.27 0.0413 0.000 84 90 0.42220 85 90 0.35846 86 90 -0.26721 87 90 -0.10936 87 91 -0.12467 89 91 0.11329 89 92 -0.24037 9 Singlet-A 5.5319 224.13 0.0620 0.000 83 90 -0.12678 84 90 0.47920 85 90 -0.35320 86 91 0.12515 87 91 0.12087 89 92 0.19683 10 Singlet-A 5.6154 220.79 0.0005 0.000 89 93 0.61514 89 94 -0.25888 89 95 0.14093 PT35300.600S Mon Dec 13 06:54:58 2021 GINC-DEPAZ16 PAULAPLA 13-Dec-2021 0 Electronic spectrum triflumizole_E CONF79 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2084231 RMSD=4.933e-09 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.4819734206 2.2699803105 -0.7465687709 0 -2.3351218612 -1.6045008778 1.9253292245 0 -1.1542534428 -2.6331145679 0.4238129372 0 -0.1913711334 -1.293487759 1.8377015033 0 1.4336035619 1.9896877507 0.2810986485 0 2.9211685572 -1.1235457493 -0.9760438817 0 0.6943340261 -0.6596655453 -0.8130950756 0 4.9321748095 -1.9610425724 -1.4447533767 0 1.8747827481 -0.190759554 -0.7721235886 0 2.3209465243 1.2516499351 -0.5281326633 0 1.554833943 1.6913367113 1.6878896264 0 -0.4816881363 0.0904848298 -0.7584547778 0 0.6736145057 2.6494566388 2.4690777517 0 -1.5133033058 -0.2992197516 0.116573151 0 -0.7361833228 1.1319221107 -1.662217714 0 -2.7371819898 0.3679755163 0.1225071305 0 2.7747374186 -2.5084199529 -1.0407745046 0 -0.8213047715 2.4805699603 2.1925670107 0 4.2519413135 -0.8618442849 -1.2339486224 0 -1.3000647972 -1.442718045 1.0674759512 0 -1.9542401462 1.7949505362 -1.6693561617 0 -2.9415322645 1.4117899575 -0.7661028907 0 4.0128113576 -2.9967364857 -1.3171893925 0 2.3822654079 1.7523114129 -1.4982037507 0 3.3199560897 1.2530946852 -0.0838147897 0 2.6055914617 1.8056039769 1.9817779201 0 1.258771282 0.6514312686 1.8666717004 0 0.8777881322 2.4823103638 3.5322355831 0 0.9887210489 3.6746604519 2.2452868051 0 0.0355418607 1.4200842723 -2.3648737897 0 -3.5142329136 0.0789124957 0.8157316983 0 1.8264745933 -2.9852865329 -0.8690800979 0 -1.4076579195 3.1941776186 2.7783647845 0 -1.0534133998 2.6418379523 1.1374740286 0 -1.1556060159 1.4732294405 2.4551679047 0 4.6553826718 0.1356346142 -1.2774475705 0 -2.1295524851 2.604334506 -2.3665945509 0 4.306024972 -4.0286933637 -1.426812358 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/CONF79/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 CONF79 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 2197.1785649555 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 -0.0457075192 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.172970 0.000000 6.040187 2.169573 0.000000 6.147034 2.167966 2.172746 0.000000 6.010717 5.461225 5.299780 3.980301 0.000000 8.147097 6.023112 4.565902 4.199279 3.672258 0.000000 5.948227 4.191573 2.973503 2.865820 2.960212 2.280467 0.000000 10.344815 8.018615 6.402174 6.121345 5.552192 2.228281 4.477931 0.000000 6.816468 5.195980 4.070678 3.506592 2.461355 1.416544 1.270831 3.596384 0.000000 6.882182 5.987992 5.298548 4.287964 1.409586 2.490471 2.525906 4.240295 1.529424 0.000000 6.534865 5.103987 5.257178 3.461337 1.443181 4.109377 3.538728 5.878755 3.113891 2.385583 0.000000 4.555505 3.675716 3.044355 2.956297 2.890672 3.619482 1.395973 5.830067 2.373234 3.042386 3.562969 0.000000 6.088060 5.238732 5.952291 4.085786 2.408346 5.581748 4.660834 7.396628 4.473815 3.694704 1.518156 4.277853 0.000000 4.019802 2.377129 2.381256 2.387123 3.735027 4.640891 2.422368 6.836928 3.504379 4.185966 3.980555 1.407755 4.360227 0.000000 4.020514 4.786973 4.324559 4.292886 3.036481 4.351344 2.444826 6.460960 3.059232 3.262902 4.096941 1.402194 4.621476 2.411676 0.000000 2.723456 2.702311 3.406316 3.490488 4.477784 5.953854 3.702256 8.166986 4.731043 5.175797 4.756376 2.437283 4.727059 1.393938 2.787984 0.000000 8.693648 5.977081 4.194942 4.308072 4.876368 1.394098 2.792456 2.262158 2.500728 3.821891 5.154777 4.175921 6.583120 4.960576 5.095571 6.325198 0.000000 4.699294 4.364729 5.421173 3.842689 2.996546 6.085709 4.603504 8.127764 4.816044 4.334304 2.554139 3.812660 1.529629 3.537774 4.084784 3.524030 6.948096 0.000000 9.291239 7.343158 5.925581 5.418891 4.285981 1.380565 3.588114 1.309730 2.512871 2.948521 4.725490 4.851832 6.232661 5.947983 5.388869 7.224976 2.220509 6.974996 0.000000 5.215307 1.354042 1.361105 1.358204 4.457885 4.700708 2.850850 6.739493 3.877007 4.787203 4.284584 2.520808 4.754555 1.502423 3.794465 2.497375 4.710038 4.109407 6.038107 0.000000 2.732513 4.962167 4.962771 4.994558 3.914036 5.724326 3.711235 7.847333 4.405620 4.458115 4.857513 2.429682 4.976187 2.787386 1.386838 2.420750 6.424744 4.082654 6.764971 4.289603 0.000000 1.763471 4.087732 4.579467 4.654214 4.535682 6.390873 4.184813 8.592545 5.075933 5.270290 5.130062 2.792264 5.006745 2.397188 2.396855 1.385978 6.936803 3.793598 7.558727 3.768905 1.391914 0.000000 10.011258 7.262816 5.464601 5.525355 5.837060 2.194745 4.090025 1.390742 3.569562 4.640453 6.086886 5.481208 7.574005 6.314287 6.302207 7.678309 1.359296 8.104811 2.149855 6.027293 7.660939 8.252375 0.000000 6.924645 6.726255 5.952569 5.198919 2.030326 2.972141 3.022601 4.504874 2.135476 1.093371 3.292347 3.392805 4.411766 4.689535 3.183788 5.545433 4.303151 4.941155 3.224799 5.509127 4.340091 5.384677 5.024431 0.000000 7.895784 6.646986 5.948013 4.744125 2.057682 2.569732 3.329323 3.844747 2.155692 1.093362 2.539025 4.032282 3.933219 5.080377 4.354114 6.124943 3.919442 4.882484 2.581544 5.471514 5.533958 6.300551 4.479099 1.768892 0.000000 7.608751 6.003553 6.022118 4.177096 2.073584 4.174712 4.188290 5.598369 3.479012 2.586028 1.097050 4.470101 2.163812 4.987441 4.989991 5.836856 5.270222 3.499090 4.490729 5.161559 5.841486 6.202944 5.993824 3.487547 2.254386 0.000000 6.511903 4.243670 4.323514 2.426203 2.082196 3.741008 3.036234 5.593250 2.837604 2.687669 1.095910 3.199242 2.167350 3.413353 4.082129 4.369222 4.553686 2.789027 4.567594 3.401737 4.912695 5.015197 5.570533 3.714372 2.900841 1.777439 0.000000 6.861508 5.441228 6.321318 4.274482 3.334891 6.123903 5.365405 7.807167 5.163992 4.481498 2.117934 5.096963 1.095413 5.012083 5.604534 5.400432 7.029810 2.163708 6.729398 5.120931 5.962332 5.848841 7.960229 5.301101 4.533318 2.418089 2.504270 0.000000 6.391621 6.246587 6.906383 5.122620 2.625850 6.093776 5.312885 7.805663 4.983106 3.916332 2.136527 4.902130 1.095636 5.155897 4.970856 5.415045 7.226239 2.169061 6.582823 5.728293 5.245833 5.443890 8.145176 4.432958 4.089419 2.485373 3.058789 1.757908 0.000000 4.873313 5.759688 5.061700 5.007654 3.046341 4.089712 2.677197 6.021267 2.917958 2.936846 4.336671 2.148475 5.028477 3.393008 1.082739 3.870658 4.968861 4.757004 4.925872 4.664816 2.140911 3.379217 6.035281 2.523609 4.002311 5.064303 4.471364 6.050917 5.219698 0.000000 2.859735 2.335678 3.616379 3.737555 5.330852 6.787544 4.572812 8.978475 5.624544 6.101689 5.390363 3.416800 5.184527 2.153027 3.868672 1.080706 7.049259 3.862059 8.087007 2.698384 3.399121 2.146334 8.406269 6.551584 6.992426 6.464780 4.920754 5.696101 5.937140 4.951353 0.000000 8.211538 5.199440 3.268079 3.776314 5.121292 2.162377 2.587159 3.320519 2.796626 4.279296 5.336917 3.847106 6.650016 4.397793 4.914030 5.749311 1.075213 6.801471 3.244229 3.988109 6.146943 6.486816 2.231816 4.811396 4.561908 5.629125 4.586103 7.082810 7.399730 4.985191 6.383656 0.000000 4.767674 4.961368 6.290108 4.743769 3.969874 7.174751 5.671778 9.198071 5.902388 5.348722 3.496287 4.795771 2.173494 4.393190 4.941918 4.099833 8.037280 1.093712 8.036233 4.943634 4.694551 4.253578 9.191435 5.893347 5.857492 4.320747 3.795601 2.509649 2.501533 5.628777 4.241988 7.870784 0.000000 3.929748 4.504985 5.323965 4.089037 2.709969 5.868763 4.214174 7.980080 4.499389 4.011630 2.830082 3.229678 2.180792 3.146992 3.196679 3.005942 6.776774 1.092293 6.785737 4.092595 3.067084 2.949850 7.967781 4.420627 4.748317 3.847136 3.136821 3.080563 2.542496 3.865869 3.567596 6.632084 1.767227 0.000000 4.685152 3.338325 4.581317 2.994284 3.420133 5.927609 4.318919 8.004042 4.729432 4.586458 2.825380 3.562796 2.174799 2.956104 4.152743 3.027255 6.597177 1.093367 6.950088 3.232539 4.213433 3.683734 7.805371 5.312586 5.150296 3.805414 2.617422 2.512571 3.080339 4.965326 3.192960 6.310451 1.769081 1.764201 0.000000 9.398326 7.883718 6.656736 5.936124 4.030687 2.164227 4.066698 2.121476 2.844929 2.693799 4.563643 5.163418 6.017494 6.339170 5.496328 7.527541 3.253285 6.894478 1.076857 6.592209 6.825982 7.720308 3.197847 2.798114 2.111123 4.196784 4.657091 6.550585 6.195060 4.916832 8.433696 4.231978 7.909789 6.686049 7.034854 0.000000 2.875789 6.014746 6.014022 6.051915 4.481534 6.429658 4.587090 8.459341 5.137080 5.001664 5.554017 3.408960 5.589589 3.869950 2.146071 3.400903 7.207643 4.744764 7.349881 5.372106 1.082579 2.154773 8.378656 4.672959 6.060864 6.478264 5.763255 6.622325 5.669098 2.467810 4.292120 7.009748 5.228733 3.665785 5.047511 7.301785 0.000000 10.833510 7.824218 5.931871 6.193946 6.883943 3.249754 4.977078 2.160455 4.590130 5.712284 7.070302 6.351104 8.542251 7.082061 7.218811 8.446174 2.192053 9.042120 3.173177 6.658602 8.553629 9.086390 1.078391 6.093108 5.538344 6.967710 6.483545 8.873451 9.155899 6.986141 9.113609 2.747350 10.124206 8.932812 8.670083 4.181625 9.289613 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3648336 0.1549008 0.1432972 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= 1036 1.00D-06 EigRej= 8.26D-07 NBFU= 1036 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1156 1156 1156 1156 1156 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21260032850 -1580.28828131982 -0.075680991323 -1580.28825706052 0.000024259300 -1580.28886188160 -0.000604821073 -1580.28889872281 -0.000036841213 -1580.28890198398 -0.000003261175 -1580.28890296634 -0.000000982355 -1580.28890300423 -0.000000037889 -1580.28890301085 -0.000000006617 -1580.28890301133 -0.000000000485 -1580.28890301154 -0.000000000211 -1580.28890301128 0.000000000261 -1580.28890301 12 1.574476421518e+03 -8.110478156705e+03 2.758569951291e+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. PT38819.200S Mon Dec 13 07:22:01 2021 GINC-DEPAZ16 PAULAPLA 13-Dec-2021 0 Single Point triflumizole_E CONF79 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.288903 RMSD=2.736e-09 Dipole=0.4877181,1.6838047,-0.0831794 Quadrupole=-11.3364687,2.4433881,8.8930806,11.9470124,4.233032,-2.5608936 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.4819734206 2.2699803105 -0.7465687709 0 -2.3351218612 -1.6045008778 1.9253292245 0 -1.1542534428 -2.6331145679 0.4238129372 0 -0.1913711334 -1.293487759 1.8377015033 0 1.4336035619 1.9896877507 0.2810986485 0 2.9211685572 -1.1235457493 -0.9760438817 0 0.6943340261 -0.6596655453 -0.8130950756 0 4.9321748095 -1.9610425724 -1.4447533767 0 1.8747827481 -0.190759554 -0.7721235886 0 2.3209465243 1.2516499351 -0.5281326633 0 1.554833943 1.6913367113 1.6878896264 0 -0.4816881363 0.0904848298 -0.7584547778 0 0.6736145057 2.6494566388 2.4690777517 0 -1.5133033058 -0.2992197516 0.116573151 0 -0.7361833228 1.1319221107 -1.662217714 0 -2.7371819898 0.3679755163 0.1225071305 0 2.7747374186 -2.5084199529 -1.0407745046 0 -0.8213047715 2.4805699603 2.1925670107 0 4.2519413135 -0.8618442849 -1.2339486224 0 -1.3000647972 -1.442718045 1.0674759512 0 -1.9542401462 1.7949505362 -1.6693561617 0 -2.9415322645 1.4117899575 -0.7661028907 0 4.0128113576 -2.9967364857 -1.3171893925 0 2.3822654079 1.7523114129 -1.4982037507 0 3.3199560897 1.2530946852 -0.0838147897 0 2.6055914617 1.8056039769 1.9817779201 0 1.258771282 0.6514312686 1.8666717004 0 0.8777881322 2.4823103638 3.5322355831 0 0.9887210489 3.6746604519 2.2452868051 0 0.0355418607 1.4200842723 -2.3648737897 0 -3.5142329136 0.0789124957 0.8157316983 0 1.8264745933 -2.9852865329 -0.8690800979 0 -1.4076579195 3.1941776186 2.7783647845 0 -1.0534133998 2.6418379523 1.1374740286 0 -1.1556060159 1.4732294405 2.4551679047 0 4.6553826718 0.1356346142 -1.2774475705 0 -2.1295524851 2.604334506 -2.3665945509 0 4.306024972 -4.0286933637 -1.426812358