Gaussian 16 GINC-FLEROVIO PAULAPLA Optimization triadimefon CONF19 water EM64L-G16RevC.01 14-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 77 77 544 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C14H16ClN3O2)] C1[X(C14H16ClN3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 277.6216999999998 0 1 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1/rA:36ClOO1NN2N2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2612067/Gau-8515.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2612067/" chk=/home/paulapla/almacen/ADAMA/censo_results/triadimefon/water/CONF19/opt-b3l #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 triadimefon CONF19 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 35 16 16 14 14 14 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 1 34.9688527 15.9949146 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 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 1.0078250 3 0 0 2 2 2 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 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 (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 1 2 2 3 4 4 4 5 6 6 7 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 9 13 8 5 9 14 17 14 17 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 15 16 31 18 32 19 33 34 20 35 20 36 1.7325 1.3993 1.3616 1.2045 1.3386 1.4343 1.3396 1.3044 1.306 1.3497 1.5176 1.5377 1.533 1.5255 1.552 1.0934 1.0908 1.0908 1.0913 1.0906 1.0914 1.0898 1.0904 1.0897 1.0907 1.3914 1.388 1.0787 1.3824 1.082 1.3888 1.0811 1.0781 1.3878 1.0813 1.3823 1.0811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 9 4 14 8 8 8 10 10 11 3 3 7 2 2 2 4 4 8 7 7 7 22 22 23 7 7 7 25 25 26 7 7 7 28 28 29 2 2 15 4 4 6 13 13 18 13 13 19 5 5 6 15 15 20 16 16 20 1 1 18 2 4 4 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 9 14 14 17 17 10 11 12 11 12 12 7 9 9 4 8 21 8 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 15 16 16 6 31 31 18 32 32 19 33 33 6 34 34 20 35 35 20 36 36 18 19 19 119.6684 121.6384 109.9095 128.4522 102.1441 102.3515 107.4302 111.719 109.485 109.0529 109.428 109.6762 123.6061 117.5581 118.8313 106.1034 111.0804 112.4495 108.8995 106.4211 111.5685 108.8383 111.9771 112.7964 107.5612 106.7743 108.6345 108.6354 112.2519 113.1641 107.3107 106.6294 108.5387 109.3743 112.2278 111.8846 107.4839 107.5058 108.1607 115.7201 124.3177 119.9468 110.1075 123.7585 126.1316 120.196 119.9188 119.8851 119.8401 122.4042 117.7492 115.4867 121.4777 123.0356 119.5817 119.6649 120.7526 119.8452 119.2853 120.869 119.6451 119.7688 120.5861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D85 D86 13 13 13 9 9 9 14 5 5 5 14 14 14 5 5 9 9 4 4 17 17 14 14 10 10 11 11 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 3 3 3 7 7 7 2 2 16 16 2 2 15 15 13 13 32 32 13 13 33 33 15 15 35 35 16 16 36 36 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 9 9 9 13 13 5 5 9 9 9 9 9 9 14 14 14 14 17 17 14 14 17 17 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 4 8 21 15 16 17 17 2 8 21 2 8 21 6 31 6 31 6 34 4 31 5 34 3 9 3 9 3 9 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2 4 21 2 4 21 18 32 18 32 19 33 19 33 20 35 20 35 20 36 20 36 1 19 1 19 1 18 1 18 174.6904 -67.1061 58.7362 166.2589 -15.175 -179.7791 0.2312 -107.7448 132.6157 12.2189 72.2429 -47.3966 -167.7934 -0.106 179.3628 179.9052 -0.6261 -0.2917 179.7229 -0.0668 -179.52 0.2335 -179.7813 107.1965 -72.0138 -133.242 47.5477 -11.5475 169.2423 -177.7237 -58.9424 63.9713 61.0263 179.8076 -57.2788 -58.9431 59.8383 -177.2481 177.6625 59.156 -64.1225 -63.7377 177.7558 54.4773 56.0783 -62.4282 174.2933 179.7537 60.5612 -61.242 62.2555 -56.937 -178.7403 -57.331 -176.5235 61.6733 -18.4094 98.0894 -144.7403 160.8487 -82.6525 34.5178 178.9528 -1.1364 0.3196 -179.7696 -179.1901 -0.139 -0.6811 178.37 0.274 179.962 -179.6368 0.0512 0.4481 -179.8026 -178.6466 1.1027 179.532 -0.51 -0.1525 179.8055 -179.8933 0.1487 0.3614 -179.5966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 564 A 544 A 865 564 1691.3618285113 36 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= 544 RedAO= T EigKep= 1.34D-06 NBF= 544 NBsUse= 543 1.00D-06 EigRej= 9.13D-07 NBFU= 543 Berny optimization. local minimum Step number 20 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00295 0.00315 0.00407 0.00429 0.00598 0.01485 0.01851 0.02179 0.02233 0.02251 0.02256 0.02273 0.02284 0.02289 0.02301 0.02325 0.02641 0.02677 0.02863 0.03153 0.04317 0.04943 0.05312 0.05373 0.05523 0.05740 0.05772 0.05780 0.05802 0.06308 0.06950 0.07556 0.07905 0.08961 0.15115 0.15465 0.15676 0.15829 0.15980 0.15998 0.16000 0.16001 0.16003 0.16008 0.16013 0.16028 0.16067 0.16180 0.16296 0.16627 0.16848 0.19498 0.20021 0.22014 0.22620 0.23071 0.23490 0.24432 0.24733 0.25001 0.26306 0.26829 0.27949 0.29119 0.29527 0.30066 0.30730 0.31279 0.34406 0.34636 0.34708 0.34717 0.34733 0.34748 0.34760 0.34810 0.34881 0.34919 0.35741 0.35779 0.35843 0.35864 0.36157 0.36237 0.39734 0.41670 0.43342 0.43924 0.44747 0.46198 0.47797 0.48164 0.48617 0.49193 0.50041 0.53262 0.55323 0.61085 0.63988 0.75235 1.01851 -2.22780064e-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 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 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 D85 D86 3.34171 2.67705 2.61218 2.29156 2.57804 2.73105 2.55059 2.48958 2.49679 2.58210 2.88596 2.93077 2.91124 2.90116 2.95385 2.06092 2.06570 2.06452 2.06423 2.06506 2.06459 2.06252 2.06468 2.06243 2.06606 2.63998 2.63390 2.03861 2.62449 2.04671 2.63817 2.04090 2.03829 2.63242 2.04546 2.62196 2.04558 2.10125 2.11779 1.91477 2.25044 1.78683 1.79569 1.85048 1.97095 1.90407 1.90474 1.91396 1.91814 2.15041 2.05565 2.07606 1.84958 1.95055 1.95280 1.91051 1.86557 1.93071 1.89034 1.94221 1.94950 1.89424 1.88576 1.90017 1.89068 1.94720 1.96306 1.88654 1.87576 1.89777 1.90544 1.94633 1.93633 1.89104 1.89132 1.89204 2.00273 2.17932 2.10106 1.92084 2.14870 2.21364 2.09691 2.08232 2.10395 2.08595 2.13005 2.06718 2.00664 2.12506 2.15149 2.07918 2.09812 2.10588 2.08771 2.08918 2.10629 2.08245 2.08518 2.11555 2.90860 -1.29464 0.88147 3.03495 -0.11915 3.12571 0.00326 -1.71836 2.45872 0.36699 1.40007 -0.70604 -2.79777 -0.00256 3.13893 -3.12314 0.01836 -0.00299 3.13802 0.00068 -3.14082 0.00155 -3.13946 1.68417 -1.40667 -2.51411 0.67823 -0.37579 2.81655 -3.06993 -0.98915 1.13856 1.08545 -3.11696 -0.98925 -1.01655 1.06422 -3.09126 -3.13469 1.07400 -1.06398 -1.08138 3.12730 0.98932 1.01806 -1.05644 3.08876 3.12109 1.03207 -1.07891 1.10148 -0.98754 -3.09853 -0.99237 -3.08139 1.09080 -0.24116 1.80236 -2.42952 2.85244 -1.38722 0.66408 3.12882 -0.01385 -0.00088 3.13964 -3.12911 0.01380 -0.00068 -3.14096 0.00200 3.14127 -3.13850 0.00076 0.00109 -3.13904 3.14141 0.00129 3.13776 -0.00160 -0.00150 -3.14086 -3.13930 0.00006 0.00081 3.14016 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00054 0.00017 -0.00039 0.00015 -0.00015 0.00017 0.00036 0.00028 0.00013 0.00014 0.00022 0.00010 -0.00030 0.00006 -0.00007 0.00000 0.00006 -0.00002 0.00002 0.00003 0.00005 0.00005 0.00004 -0.00001 0.00002 0.00006 0.00008 -0.00002 -0.00008 0.00002 -0.00009 0.00008 -0.00002 0.00018 0.00006 0.00017 0.00007 -0.00020 0.00036 0.00012 -0.00048 0.00003 0.00012 -0.00053 0.00011 -0.00021 0.00006 0.00025 0.00030 -0.00029 -0.00000 0.00027 -0.00022 0.00006 0.00011 0.00022 0.00025 -0.00038 -0.00004 0.00002 -0.00025 0.00005 0.00007 0.00015 0.00005 0.00003 -0.00012 0.00005 0.00004 -0.00004 -0.00013 -0.00007 -0.00008 0.00013 0.00007 0.00010 0.00038 -0.00027 -0.00011 -0.00018 -0.00014 0.00032 0.00001 0.00002 -0.00002 0.00007 -0.00021 0.00014 -0.00010 0.00003 0.00007 0.00022 -0.00013 -0.00010 0.00017 -0.00005 -0.00012 0.00017 0.00018 -0.00035 0.00839 0.00855 0.00817 -0.01010 -0.01089 0.00016 -0.00012 -0.00021 -0.00026 -0.00007 0.00015 0.00009 0.00029 -0.00008 -0.00003 -0.00040 -0.00036 0.00029 -0.00000 0.00024 0.00019 -0.00034 -0.00004 -0.00090 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-0.00028 -0.00002 -0.00029 -0.00014 -0.00043 -0.00028 0.00046 0.00033 0.00020 0.00008 -0.00022 -0.00009 -0.00036 -0.00024 0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00004 0.00001 0.00000 0.00003 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00003 -0.00002 -0.00002 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00014 -0.00009 -0.00011 0.00017 0.00018 0.00001 0.00011 0.00035 0.00032 0.00034 0.00023 0.00019 0.00021 -0.00012 -0.00008 -0.00000 0.00003 -0.00007 -0.00002 0.00007 0.00003 0.00000 -0.00004 0.00016 0.00019 0.00016 0.00019 0.00014 0.00017 0.00005 0.00004 0.00005 0.00006 0.00005 0.00007 0.00006 0.00005 0.00007 0.00005 0.00004 0.00004 0.00007 0.00007 0.00007 0.00008 0.00007 0.00007 0.00004 0.00004 0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00003 -0.00007 -0.00004 -0.00006 0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 3.34172 2.67705 2.61218 2.29156 2.57806 2.73106 2.55059 2.48958 2.49679 2.58211 2.88597 2.93076 2.91124 2.90116 2.95387 2.06091 2.06570 2.06452 2.06423 2.06506 2.06459 2.06252 2.06468 2.06243 2.06606 2.63998 2.63389 2.03860 2.62449 2.04671 2.63818 2.04090 2.03829 2.63242 2.04546 2.62196 2.04558 2.10125 2.11776 1.91476 2.25047 1.78684 1.79569 1.85051 1.97092 1.90407 1.90474 1.91397 1.91813 2.15041 2.05564 2.07607 1.84958 1.95056 1.95280 1.91054 1.86555 1.93069 1.89034 1.94221 1.94950 1.89424 1.88576 1.90018 1.89068 1.94721 1.96305 1.88654 1.87576 1.89777 1.90544 1.94632 1.93634 1.89104 1.89132 1.89204 2.00274 2.17931 2.10107 1.92085 2.14869 2.21364 2.09690 2.08233 2.10395 2.08595 2.13005 2.06719 2.00663 2.12507 2.15149 2.07918 2.09812 2.10588 2.08771 2.08918 2.10629 2.08245 2.08518 2.11555 2.90847 -1.29473 0.88136 3.03512 -0.11897 3.12572 0.00336 -1.71801 2.45903 0.36732 1.40029 -0.70585 -2.79756 -0.00268 3.13885 -3.12314 0.01839 -0.00306 3.13800 0.00074 -3.14078 0.00155 -3.13950 1.68433 -1.40648 -2.51395 0.67843 -0.37565 2.81672 -3.06988 -0.98911 1.13861 1.08551 -3.11691 -0.98919 -1.01649 1.06427 -3.09119 -3.13464 1.07404 -1.06393 -1.08131 3.12737 0.98939 1.01813 -1.05637 3.08883 3.12113 1.03211 -1.07887 1.10148 -0.98754 -3.09853 -0.99237 -3.08139 1.09081 -0.24120 1.80236 -2.42955 2.85237 -1.38726 0.66402 3.12883 -0.01383 -0.00087 3.13966 -3.12912 0.01379 -0.00069 -3.14097 0.00201 3.14128 -3.13851 0.00076 0.00109 -3.13903 3.14141 0.00129 3.13774 -0.00161 -0.00152 -3.14088 -3.13929 0.00006 0.00082 3.14017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000002 0.001038 0.000214 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.296768e-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 1 2 2 3 4 4 4 5 6 6 7 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 9 13 8 5 9 14 17 14 17 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 15 16 31 18 32 19 33 34 20 35 20 36 1.7684 1.4166 1.3823 1.2126 1.3642 1.4452 1.3497 1.3174 1.3212 1.3664 1.5272 1.5509 1.5406 1.5352 1.5631 1.0906 1.0931 1.0925 1.0923 1.0928 1.0925 1.0914 1.0926 1.0914 1.0933 1.397 1.3938 1.0788 1.3888 1.0831 1.3961 1.08 1.0786 1.393 1.0824 1.3875 1.0825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 5 5 9 4 14 8 8 8 10 10 11 3 3 7 2 2 2 4 4 8 7 7 7 22 22 23 7 7 7 25 25 26 7 7 7 28 28 29 2 2 15 4 4 6 13 13 18 13 13 19 5 5 6 15 15 20 16 16 20 1 1 18 2 4 4 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 9 14 14 17 17 10 11 12 11 12 12 7 9 9 4 8 21 8 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 15 16 16 6 31 31 18 32 32 19 33 33 6 34 34 20 35 35 20 36 36 18 19 19 120.3925 121.3402 109.7085 128.9404 102.3777 102.8853 106.0244 112.9272 109.0954 109.1338 109.662 109.9011 123.2094 117.7802 118.9493 105.9733 111.7582 111.8874 109.4642 106.8895 110.6217 108.3087 111.2803 111.6979 108.5322 108.0463 108.8717 108.3282 111.5665 112.4753 108.0907 107.4729 108.734 109.1736 111.5164 110.9437 108.3487 108.3647 108.406 114.7482 124.8658 120.382 110.0563 123.1114 126.8323 120.1439 119.3084 120.5477 119.5164 122.0428 118.4408 114.9719 121.7571 123.2711 119.1284 120.2136 120.6579 119.6171 119.7014 120.6814 119.3157 119.4721 121.2121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D84 D85 13 13 13 9 9 9 14 5 5 5 14 14 14 5 5 9 9 4 4 17 17 14 14 10 10 11 11 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 3 3 3 7 7 7 2 2 16 16 2 2 15 15 13 13 32 32 13 13 33 33 15 15 35 35 16 16 36 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 9 9 9 13 13 5 5 9 9 9 9 9 9 14 14 14 14 17 17 14 14 17 17 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 4 8 21 15 16 17 17 2 8 21 2 8 21 6 31 6 31 6 34 4 31 5 34 3 9 3 9 3 9 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2 4 21 2 4 21 18 32 18 32 19 33 19 33 20 35 20 35 20 36 20 36 1 19 1 19 1 18 1 166.6507 -74.1773 50.5044 173.8897 -6.8269 179.0899 0.1866 -98.4547 140.874 21.0268 80.2179 -40.4534 -160.3006 -0.147 179.8475 -178.9427 1.0518 -0.1714 179.7955 0.0387 -179.9555 0.0887 -179.8776 96.4958 -80.5964 -144.048 38.8599 -21.5312 161.3767 -175.8938 -56.6742 65.2345 62.1916 -178.5888 -56.68 -58.2443 60.9753 -177.116 -179.6042 61.5356 -60.9615 -61.9588 179.1811 56.6839 58.3304 -60.5297 176.9731 178.8256 59.1335 -61.8173 63.11 -56.5821 -177.5328 -56.8587 -176.5507 62.4985 -13.8174 103.2679 -139.2013 163.4328 -79.4819 38.049 179.2682 -0.7935 -0.0502 179.8881 -179.2846 0.7907 -0.039 -179.9637 0.1144 179.9813 -179.8231 0.0438 0.0622 -179.8536 179.9896 0.0738 179.7802 -0.0917 -0.086 -179.958 -179.8685 0.0032 0.0465 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0419840808 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1/rA:36ClOO1NN2N2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.858363 0.000000 6.565039 2.650355 0.000000 8.026131 2.264629 3.164476 0.000000 8.821497 3.227001 4.444859 1.338586 0.000000 9.958332 4.107108 4.626742 2.168666 2.244638 0.000000 7.751697 3.810485 2.403648 3.271292 4.065475 4.802528 0.000000 6.866760 2.434887 1.204479 2.430614 3.561718 4.167492 1.517648 0.000000 6.724947 1.399261 2.364112 1.434313 2.421428 3.564567 2.642628 1.551963 0.000000 7.136192 4.231174 3.320287 4.159214 4.747439 5.983077 1.537661 2.462866 3.194300 0.000000 9.009364 4.418605 3.544453 3.052610 3.423230 4.153844 1.532954 2.524888 3.048045 2.500659 0.000000 8.351543 4.912913 2.738735 4.462486 5.369762 5.639922 1.525508 2.484942 3.931748 2.500409 2.500382 0.000000 4.499867 1.361649 3.016767 3.556953 4.446805 5.465178 4.295393 3.014687 2.387089 4.334376 5.208997 5.293400 0.000000 8.800297 3.016464 3.342972 1.339579 2.192610 1.306032 3.839186 2.973916 2.498276 5.036052 3.564401 4.675972 4.339714 0.000000 3.987659 2.331239 3.835043 4.579461 5.489003 6.218606 5.530164 4.156300 3.616114 5.634807 6.488896 6.358981 1.391443 5.123421 0.000000 3.992755 2.431406 3.416099 4.235407 4.994039 6.332011 4.104790 3.211885 2.854715 3.661278 5.148902 5.118602 1.388010 5.211114 2.406432 0.000000 9.901647 4.121550 5.090960 2.056173 1.304381 1.349749 4.840338 4.359961 3.438983 5.761032 4.008802 5.942595 5.440577 2.069228 6.338142 6.145424 0.000000 2.702990 3.610190 4.775789 5.873932 6.751250 7.588668 6.405830 5.159347 4.780332 6.267515 7.507421 7.136769 2.404608 6.472179 1.382419 2.779651 7.669183 0.000000 2.700069 3.678204 4.444445 5.613899 6.360933 7.686214 5.225125 4.434072 4.236716 4.575176 6.387000 6.055963 2.402853 6.545140 2.773692 1.388806 7.516190 2.406064 0.000000 1.732490 4.126275 5.024130 6.300291 7.117934 8.227754 6.267665 5.265017 5.021389 5.811242 7.455493 6.994618 2.767390 7.077666 2.394036 2.397983 8.178502 1.387830 1.382308 0.000000 6.720264 2.078891 3.202046 2.034533 2.458289 4.168521 2.790530 2.202629 1.093353 2.866455 3.039506 4.261275 2.717335 3.314978 4.060958 2.747689 3.695501 5.071986 4.100852 5.080998 0.000000 7.979172 5.295190 4.242064 4.988411 5.435188 6.648570 2.153457 3.412649 4.183109 1.090783 2.725724 2.711101 5.418102 5.812295 6.716179 4.676304 6.380273 7.301549 5.483523 6.758567 3.786346 0.000000 6.315330 4.308010 3.239071 4.746772 5.490325 6.660059 2.193108 2.714943 3.567828 1.090825 3.469671 2.765730 4.093739 5.585904 5.270484 3.247236 6.535930 5.704629 3.909907 5.118905 3.351584 1.760036 0.000000 6.958933 3.950955 3.778797 3.903716 4.267060 5.854365 2.203578 2.768211 2.927810 1.091322 2.755328 3.473319 4.058883 4.994926 5.422891 3.322546 5.411518 6.071995 4.302742 5.597505 2.255527 1.751540 1.772469 0.000000 9.702308 5.454462 4.408313 4.118870 4.344002 5.062611 2.146582 3.454852 4.083141 2.744413 1.090600 2.685324 6.150287 4.591417 7.453907 5.929081 4.865998 8.397772 7.081058 8.226659 3.941356 2.516151 3.744227 3.106320 0.000000 9.595574 4.593239 3.620948 2.907485 3.328949 3.454119 2.192736 2.799481 3.308310 3.472788 1.091364 2.791319 5.565024 3.005209 6.739218 5.750160 3.566061 7.864228 7.037378 7.985794 3.576521 3.743511 4.342652 3.766458 1.757499 0.000000 8.920664 4.191156 4.008814 2.706974 2.713203 3.958871 2.202676 2.850499 2.798886 2.737392 1.089753 3.472488 5.028219 3.513053 6.354515 4.958779 3.473489 7.396179 6.241555 7.340442 2.499362 3.042722 3.762098 2.541075 1.748488 1.770568 0.000000 9.106904 5.852353 3.815684 5.226250 5.962427 6.314846 2.149400 3.431831 4.763399 2.743346 2.704639 1.090443 6.219001 5.483460 7.343440 5.900296 6.515951 8.075129 6.787693 7.819178 4.919811 2.499449 3.120339 3.738384 2.429177 3.095241 3.695522 0.000000 7.710379 5.027011 2.657604 5.047940 6.071477 6.374025 2.184545 2.760204 4.281869 2.742765 3.468306 1.089675 5.150339 5.286234 6.089913 4.883718 6.724337 6.699490 5.621863 6.482353 4.646095 3.039404 2.558960 3.773936 3.685667 3.811905 4.342003 1.757963 0.000000 8.953425 5.096298 2.793094 4.425141 5.389939 5.216301 2.181084 2.761010 4.174942 3.468777 2.777616 1.090685 5.651697 4.318750 6.612630 5.724527 5.737341 7.498077 6.726377 7.539596 4.707593 3.726573 3.772611 4.343031 3.058488 2.624800 3.809758 1.759024 1.765744 0.000000 8.613116 3.130528 2.857327 2.136343 3.221918 2.128531 3.891557 2.883860 2.840002 5.197366 3.927655 4.433445 4.321079 1.078682 4.942606 5.264670 3.125896 6.255027 6.514436 6.930854 3.836607 6.003363 5.592960 5.342623 4.932111 3.318498 4.131800 5.341501 4.907343 3.931825 0.000000 4.841257 2.538643 4.110572 4.584907 5.501282 5.905126 6.001502 4.528005 3.916566 6.334818 6.839040 6.786309 2.146823 4.892645 1.082047 3.386358 6.161880 2.138353 3.855738 3.375824 4.531090 7.424918 6.067087 6.149798 7.863022 6.925865 6.715183 7.819022 6.586006 6.876233 4.643495 0.000000 4.820268 2.743223 3.438655 4.002024 4.627958 6.164982 3.447524 2.902888 2.615701 2.763336 4.405320 4.592566 2.168780 5.106088 3.401889 1.081092 5.848412 3.859931 2.120301 3.362050 2.193169 3.731565 2.496941 2.288044 5.089025 5.145828 4.163105 5.243731 4.487348 5.316489 5.288002 4.301389 0.000000 10.796263 5.095652 6.155920 3.095554 2.081453 2.137958 5.731121 5.380122 4.425352 6.575888 4.728893 6.839539 6.386118 3.108920 7.270213 7.049652 1.078141 8.587568 8.407824 9.086990 4.531805 7.105400 7.414805 6.153578 5.453473 4.290628 4.098503 7.317949 7.677043 6.635996 4.135401 7.075519 6.707608 0.000000 2.856430 4.465906 5.594147 6.713145 7.597241 8.275464 7.389165 6.091892 5.719312 7.315872 8.491985 8.044772 3.382266 7.192226 2.135364 3.860890 8.431942 1.081256 3.388525 2.151697 6.077865 8.350095 6.729511 7.147522 9.403556 8.784649 8.399652 9.011068 7.565750 8.336395 6.904734 2.456706 4.941151 9.337158 0.000000 2.855856 4.561151 5.083448 6.300881 6.967233 8.431086 5.486911 4.969217 4.893430 4.561211 6.658435 6.268767 3.378208 7.306065 3.854744 2.136914 8.178907 3.389988 1.081088 2.147791 4.586079 5.318274 3.811795 4.283895 7.215868 7.427829 6.515266 6.862009 5.794746 7.065468 7.317510 4.936785 2.421097 9.036817 4.288387 0.000000 C14H16ClN3O2 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1/rA:36ClOO1NN2N2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5698670 0.1711756 0.1457973 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1/rA:36ClOO1NN2N2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.914682 0.000000 6.822614 2.679805 0.000000 8.095018 2.285235 3.238864 0.000000 8.735354 3.186579 4.555566 1.364242 0.000000 10.078191 4.167045 4.759291 2.188732 2.263309 0.000000 8.061124 3.857714 2.414827 3.275335 4.188241 4.783141 0.000000 7.109794 2.468165 1.212642 2.457122 3.654181 4.210310 1.527183 0.000000 6.816178 1.416633 2.383425 1.445212 2.449641 3.597789 2.662055 1.563110 0.000000 7.391646 4.325395 3.233447 4.255820 4.980297 6.055847 1.550895 2.458699 3.283447 0.000000 9.165946 4.427764 3.628448 3.042366 3.537973 4.151074 1.540564 2.557084 3.029632 2.518906 0.000000 8.880288 4.958855 2.766057 4.404938 5.432502 5.504669 1.535229 2.494641 3.936792 2.522789 2.518020 0.000000 4.536808 1.382305 3.142475 3.590896 4.378224 5.547037 4.435747 3.138550 2.428791 4.475318 5.260849 5.504285 0.000000 8.996153 3.109916 3.444358 1.349714 2.219191 1.321242 3.755639 2.973255 2.522369 5.040927 3.491288 4.485375 4.472841 0.000000 4.025403 2.340783 4.042762 4.605457 5.359975 6.303825 5.712810 4.321208 3.659076 5.799664 6.574976 6.640702 1.397017 5.290240 0.000000 4.033297 2.460938 3.496708 4.274673 4.967408 6.407153 4.262683 3.328054 2.900263 3.821218 5.191152 5.380556 1.393799 5.315855 2.421557 0.000000 9.871808 4.123851 5.232592 2.089807 1.317430 1.366390 4.929581 4.451645 3.479620 5.955313 4.109404 5.946860 5.426962 2.101876 6.273922 6.158862 0.000000 2.734922 3.630289 5.016670 5.907916 6.617901 7.680139 6.642125 5.360054 4.836508 6.469123 7.621545 7.522385 2.414354 6.649464 1.388819 2.799377 7.599361 0.000000 2.732490 3.710129 4.588431 5.657375 6.308221 7.769716 5.446792 4.598392 4.293341 4.776285 6.468485 6.438365 2.410182 6.673732 2.788178 1.396062 7.509275 2.422552 0.000000 1.768359 4.146889 5.231767 6.333760 7.009415 8.311226 6.514394 5.458832 5.074995 6.021649 7.560787 7.419823 2.768452 7.231224 2.398490 2.405959 8.126751 1.393015 1.387481 0.000000 6.726165 2.085213 3.187957 2.047888 2.507122 4.197365 2.810029 2.198520 1.090591 2.990677 2.980770 4.285457 2.697043 3.326851 4.033896 2.735209 3.745832 5.048233 4.087648 5.054121 0.000000 8.259876 5.387407 4.165495 5.077885 5.685057 6.704273 2.159933 3.410799 4.266034 1.093120 2.746346 2.720296 5.559108 5.791350 6.885123 4.838612 6.584046 7.513953 5.697880 6.985205 3.906409 0.000000 6.691872 4.398108 3.067623 4.819287 5.689307 6.699932 2.197428 2.676008 3.647647 1.092498 3.482982 2.787359 4.272815 5.564485 5.479020 3.493608 6.694331 5.979904 4.234153 5.436810 3.487426 1.774149 0.000000 7.022953 4.039256 3.684130 4.041823 4.542625 5.990120 2.202534 2.753804 3.025952 1.092343 2.752403 3.486905 4.121138 5.060908 5.491347 3.360995 5.656927 6.137404 4.336738 5.641343 2.398024 1.768597 1.777292 0.000000 9.875996 5.468144 4.478506 4.113802 4.474845 5.051642 2.150881 3.481173 4.071993 2.741923 1.092781 2.716643 6.206492 4.508459 7.547575 5.976451 4.977295 8.523689 7.172325 8.345323 3.895697 2.515278 3.749725 3.079057 0.000000 9.780572 4.584487 3.765751 2.834120 3.353819 3.381052 2.191877 2.843457 3.260435 3.487308 1.092532 2.783520 5.620749 2.871015 6.837524 5.798654 3.582962 7.998156 7.133840 8.111654 3.483458 3.753686 4.348201 3.767937 1.768971 0.000000 8.893116 4.159495 4.046450 2.730786 2.879017 4.039588 2.202304 2.852162 2.756865 2.760904 1.091438 3.487263 4.979030 3.511492 6.320321 4.881903 3.647393 7.360262 6.172227 7.282059 2.396513 3.089397 3.772526 2.543548 1.761145 1.775055 0.000000 9.639469 5.903127 3.836075 5.177459 6.048674 6.174345 2.156958 3.443152 4.775554 2.769692 2.716210 1.092584 6.421748 5.288400 7.614963 6.156083 6.534776 8.452193 7.167029 8.240114 4.952736 2.514509 3.157996 3.757285 2.456498 3.075190 3.719146 0.000000 8.363525 5.082690 2.608280 4.995443 6.132638 6.238858 2.185664 2.745889 4.295580 2.751196 3.480902 1.091392 5.403874 5.102453 6.428261 5.210417 6.724756 7.170694 6.102876 7.013741 4.693803 3.035433 2.568307 3.778726 3.709844 3.804705 4.347748 1.770771 0.000000 9.475779 5.087246 2.878343 4.285404 5.355632 4.982035 2.179955 2.759913 4.120216 3.485305 2.789189 1.093310 5.827410 4.036059 6.870639 5.949095 5.641477 7.868517 7.080001 7.946856 4.666338 3.739447 3.783596 4.344909 3.103250 2.609166 3.808034 1.772506 1.772000 0.000000 8.948071 3.282700 2.936093 2.139226 3.246943 2.149037 3.700378 2.820415 2.855937 5.085075 3.767151 4.107057 4.548453 1.078784 5.265039 5.423994 3.159885 6.593865 6.724885 7.213555 3.828332 5.847370 5.456232 5.303762 4.747527 3.120950 4.052412 5.004037 4.589491 3.513065 0.000000 4.886726 2.525127 4.311823 4.589101 5.334984 5.977046 6.148718 4.665731 3.937253 6.471251 6.910149 7.008938 2.146165 5.057864 1.083071 3.396607 6.062444 2.151949 3.871157 3.386939 4.491462 7.564263 6.227390 6.213850 7.941366 7.007823 6.682592 8.033082 6.850533 7.075089 4.995169 0.000000 4.865894 2.765696 3.401057 4.036338 4.664072 6.221132 3.532690 2.932583 2.642544 2.884054 4.394168 4.756371 2.169413 5.158121 3.412315 1.079998 5.900991 3.879059 2.133427 3.374534 2.201781 3.856964 2.702933 2.310494 5.082114 5.133870 4.060946 5.411033 4.698827 5.436717 5.338456 4.303570 0.000000 10.687935 5.076692 6.304098 3.130932 2.096386 2.155806 5.857635 5.486486 4.467265 6.817372 4.877034 6.883845 6.332414 3.141667 7.139488 7.034845 1.078616 8.439984 8.356581 8.968216 4.591350 7.372106 7.616465 6.446988 5.626701 4.351147 4.325704 7.386871 7.712877 6.575742 4.170565 6.901855 6.758149 0.000000 2.876369 4.488198 5.863206 6.749123 7.443779 8.375160 7.639204 6.305912 5.778864 7.522430 8.622052 8.454441 3.396761 7.389536 2.147883 3.881788 8.344932 1.082412 3.403173 2.156342 6.054388 8.569601 7.004652 7.215749 9.546972 8.939746 8.373592 9.413478 8.062601 8.739426 7.289286 2.483994 4.961431 9.157992 0.000000 2.875009 4.601149 5.201936 6.354968 6.948569 8.518543 5.717908 5.127010 4.957666 4.774109 6.744216 6.678188 3.390538 7.426301 3.870650 2.149019 8.197099 3.404251 1.082474 2.151649 4.590055 5.553890 4.172877 4.311321 7.312919 7.528633 6.447100 7.277876 6.311334 7.445272 7.496705 4.953619 2.446774 9.019452 4.298597 0.000000 C14H16ClN3O2 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1/rA:36ClOO1NN2N2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5496713 0.1659176 0.1407429 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= 559 558 558 559 559 MxSgAt= 36 MxSgA2= 36. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 564 A 544 A 544 865 564 77 77 1670.2824296651 36 36 36 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 -0.0412058831 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 564 A 544 A 544 865 564 77 77 1658.8862916116 36 36 36 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 -0.0405671663 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 564 A 544 A 544 865 564 77 77 1674.4582406626 36 36 36 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 -0.0413640589 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 564 A 544 A 544 865 564 77 77 1675.7383582787 36 36 36 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 -0.0416946018 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 564 A 544 A 544 865 564 77 77 1672.5371186145 36 36 36 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 -0.0414725043 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 564 A 544 A 544 865 564 77 77 1674.3112939023 36 36 36 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 -0.0415939306 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 564 A 544 A 544 865 564 77 77 1671.9353737488 36 36 36 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 -0.0414209171 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 564 A 544 A 544 865 564 77 77 1673.2828769416 36 36 36 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 -0.0416163843 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 564 A 544 A 544 865 564 77 77 1672.5916500817 36 36 36 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 -0.0414879754 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 564 A 544 A 544 865 564 77 77 1672.2574726655 36 36 36 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 -0.0414704965 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 564 A 544 A 544 865 564 77 77 1672.0334219566 36 36 36 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 -0.0414584095 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 564 A 544 A 544 865 564 77 77 1671.6925151338 36 36 36 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 -0.0414305539 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 564 A 544 A 544 865 564 77 77 1671.4216725877 36 36 36 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 -0.0414146679 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 564 A 544 A 544 865 564 77 77 1671.2779565914 36 36 36 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 -0.0414039507 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 564 A 544 A 544 865 564 77 77 1671.5551781372 36 36 36 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 -0.0414217846 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 564 A 544 A 544 865 564 77 77 1671.3126328351 36 36 36 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 -0.0414059490 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 564 A 544 A 544 865 564 77 77 1671.2670653555 36 36 36 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 -0.0414031677 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 564 A 544 A 544 865 564 77 77 1671.4945944559 36 36 36 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 -0.0414178855 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 564 A 544 A 544 865 564 77 77 1671.2525480635 36 36 36 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 -0.0414018743 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= 544 RedAO= T EigKep= 1.26D-06 NBF= 544 NBsUse= 543 1.00D-06 EigRej= 8.91D-07 NBFU= 543 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= 559 559 559 559 559 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1317.79443002001 -1317.98614230746 -0.191712287452 -1318.26329904813 -0.277156740674 -1318.29750059245 -0.034201544319 -1318.30979103403 -0.012290441578 -1318.31012527588 -0.000334241851 -1318.31016315171 -0.000037875823 -1318.31016677341 -0.000003621702 -1318.31016692742 -0.000000154016 -1318.31016695214 -0.000000024716 -1318.31016695318 -0.000000001038 -1318.31016695338 -0.000000000202 -1318.31016695336 0.000000000024 -1318.31016695342 -0.000000000060 -1318.31016695 14 1.314215546728e+03 -6.474332131051e+03 2.150478836095e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679850315 LenY= 3679531655 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. -6.17451311e-01 1.55739628e+00 -1.13420826e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 8 8 7 7 7 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 1 0.013017716 -0.008550459 0.000375914 0.001411821 0.012238676 -0.004111446 0.005072319 -0.002742892 -0.012988291 0.005508732 -0.007214479 -0.005714309 0.002260397 0.000206423 0.018100277 -0.009041832 0.010676607 -0.007121252 -0.001119538 -0.000438073 0.000018922 -0.005176362 -0.000902786 0.006831190 -0.004482107 -0.005376814 0.008083580 0.002285920 -0.004613559 0.005741044 -0.005259228 0.003255478 0.003137641 -0.002879582 -0.003830948 -0.003592052 0.007427327 -0.004262467 0.001165549 0.003139581 -0.006670711 -0.014136773 0.000283225 0.003913605 -0.003042923 -0.004024850 -0.002646601 0.004805104 -0.009296469 0.012787776 0.008027491 0.003778221 0.002092569 -0.003229897 -0.000660374 -0.003681379 0.003034340 -0.006603644 0.004491793 -0.000332618 0.000286778 0.000265004 -0.001984008 -0.002182985 -0.000893072 -0.000327406 0.001274442 0.000185603 -0.001321128 0.000356826 0.001166392 -0.000230516 -0.000740974 -0.002009477 0.000251850 0.000919134 0.001115777 -0.001565587 0.001660303 0.000595312 0.000081233 -0.001068311 -0.000731658 0.001509684 0.002197955 0.000120893 -0.000430632 0.000189672 0.002024312 -0.000962064 0.000757177 -0.001487092 0.000851141 -0.001323958 0.000846873 -0.000129563 0.000438479 0.000888953 -0.001322668 -0.000258429 0.000483004 0.000435437 0.001180381 -0.000238448 -0.000381419 0.000672240 -0.001064138 0.000474158 0.018100277 0.004835462 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1318.31395338412 -1318.31422555774 -0.000272173619 -1318.31422579539 -0.000000237652 -1318.31422791243 -0.000002117039 -1318.31422831094 -0.000000398512 -1318.31422833414 -0.000000023193 -1318.31422833602 -0.000000001877 -1318.31422833623 -0.000000000215 -1318.31422833625 -0.000000000016 -1318.31422833620 0.000000000048 -1318.31422834 10 1.313598612404e+03 -6.433634601648e+03 2.130502285269e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679850315 LenY= 3679531655 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) PT86002.200S Sat Aug 14 06:43:55 2021 -8.44336350e-01 1.56891588e+00 -1.18157308e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1318.3142283 7.846E-9 6.052E-6 -1.5385065,-0.6249271,2.1634336,12.8686033,-5.9825062,-3.810372 C01 [X(C14H16Cl1N3O2)] -1.287455 -1.202138 1.2115443 -0.000000619 0.000012718 -0.000010031 0.000001660 0.000000658 0.000006445 0.000002169 0.000005052 -0.000004336 -0.000008843 -0.000011393 0.000007528 0.000005265 -0.000001361 0.000007007 -0.000009523 -0.000002775 0.000012644 0.000004022 -0.000010538 -0.000000394 -0.000003861 0.000004041 -0.000000774 0.000000214 -0.000000478 0.000005138 0.000004486 -0.000004456 -0.000004784 0.000000929 -0.000005334 -0.000001380 0.000002775 -0.000000572 -0.000004357 -0.000005530 0.000008348 -0.000002016 -0.000002591 0.000005250 0.000007469 0.000000371 0.000006349 0.000000298 0.000002781 0.000001625 -0.000002464 -0.000011660 -0.000003928 0.000014893 -0.000003959 0.000011971 -0.000002000 0.000001658 0.000006458 -0.000007802 0.000006192 0.000005153 -0.000004254 -0.000002485 -0.000003082 -0.000000155 0.000006229 -0.000008109 -0.000007418 0.000005161 -0.000001899 -0.000008096 0.000002989 -0.000007924 -0.000004355 0.000002756 -0.000009939 -0.000000660 -0.000000991 -0.000006703 0.000003678 0.000001387 -0.000010250 0.000001647 0.000004689 -0.000003516 -0.000005216 0.000003909 0.000002614 -0.000006110 0.000001401 -0.000000064 -0.000001442 -0.000003836 0.000002671 0.000008040 -0.000004473 0.000010783 0.000003864 0.000001484 0.000000087 -0.000005760 -0.000007496 -0.000008020 0.000015416 -0.000001781 0.000014293 -0.000001318 0.000005122 0.000002267 -0.000008945 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1/rA:36ClOO1NN2N2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-FLEROVIO PAULAPLA Optimization triadimefon CONF19 water EM64L-G16RevC.01 102 C1[X(C14H16ClN3O2)] 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1/rA:36ClOO1NN2N2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization triadimefon CONF19 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 35 16 16 14 14 14 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 1 34.9688527 15.9949146 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 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 1.0078250 3 0 0 2 2 2 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 1 14.2400000 5.6000000 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/triadimefon/water/CONF19/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 1 2 2 3 4 4 4 5 6 6 7 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 9 13 8 5 9 14 17 14 17 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 15 16 31 18 32 19 33 34 20 35 20 36 1.7684 1.4166 1.3823 1.2126 1.3642 1.4452 1.3497 1.3174 1.3212 1.3664 1.5272 1.5509 1.5406 1.5352 1.5631 1.0906 1.0931 1.0925 1.0923 1.0928 1.0925 1.0914 1.0926 1.0914 1.0933 1.397 1.3938 1.0788 1.3888 1.0831 1.3961 1.08 1.0786 1.393 1.0824 1.3875 1.0825 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 5 5 9 4 14 8 8 8 10 10 11 3 3 7 2 2 2 4 4 8 7 7 7 22 22 23 7 7 7 25 25 26 7 7 7 28 28 29 2 2 15 4 4 6 13 13 18 13 13 19 5 5 6 15 15 20 16 16 20 1 1 18 2 4 4 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 9 14 14 17 17 10 11 12 11 12 12 7 9 9 4 8 21 8 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 15 16 16 6 31 31 18 32 32 19 33 33 6 34 34 20 35 35 20 36 36 18 19 19 120.3925 121.3402 109.7085 128.9404 102.3777 102.8853 106.0244 112.9272 109.0954 109.1338 109.662 109.9011 123.2094 117.7802 118.9493 105.9733 111.7582 111.8874 109.4642 106.8895 110.6217 108.3087 111.2803 111.6979 108.5322 108.0463 108.8717 108.3282 111.5665 112.4753 108.0907 107.4729 108.734 109.1736 111.5164 110.9437 108.3487 108.3647 108.406 114.7482 124.8658 120.382 110.0563 123.1114 126.8323 120.1439 119.3084 120.5477 119.5164 122.0428 118.4408 114.9719 121.7571 123.2711 119.1284 120.2136 120.6579 119.6171 119.7014 120.6814 119.3157 119.4721 121.2121 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D85 D86 13 13 13 9 9 9 14 5 5 5 14 14 14 5 5 9 9 4 4 17 17 14 14 10 10 11 11 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 3 3 3 7 7 7 2 2 16 16 2 2 15 15 13 13 32 32 13 13 33 33 15 15 35 35 16 16 36 36 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 9 9 9 13 13 5 5 9 9 9 9 9 9 14 14 14 14 17 17 14 14 17 17 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 15 15 15 15 16 16 16 16 18 18 18 18 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179.9182 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00137 0.00206 0.00273 0.00336 0.00420 0.00528 0.00648 0.01300 0.01485 0.01721 0.01792 0.02041 0.02389 0.02469 0.02644 0.02717 0.02912 0.03002 0.03263 0.03727 0.03975 0.04366 0.04443 0.04456 0.04537 0.04643 0.04679 0.04997 0.05190 0.05618 0.05840 0.06754 0.07177 0.08092 0.08235 0.10971 0.11319 0.11466 0.11775 0.11864 0.11959 0.12106 0.12367 0.12560 0.13210 0.13844 0.14527 0.14630 0.15144 0.15288 0.15556 0.16097 0.17160 0.17400 0.17539 0.18159 0.18522 0.19244 0.20041 0.21266 0.22083 0.22646 0.23659 0.24765 0.24974 0.27227 0.27656 0.28743 0.30386 0.30941 0.32568 0.33314 0.33345 0.33449 0.33501 0.33578 0.33662 0.33752 0.34176 0.34293 0.34402 0.34468 0.35504 0.36056 0.36197 0.36268 0.36377 0.37238 0.37477 0.39512 0.39903 0.40968 0.41865 0.42172 0.44039 0.46551 0.46824 0.49468 0.50839 0.55291 0.80708 0.82649 Angle between quadratic step and forces= 71.35 degrees. 1 2 0.00038516 0.00000008 0.00000005 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 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 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 D85 D86 3.34171 2.67705 2.61218 2.29156 2.57804 2.73105 2.55059 2.48958 2.49679 2.58210 2.88596 2.93077 2.91124 2.90116 2.95385 2.06092 2.06570 2.06452 2.06423 2.06506 2.06459 2.06252 2.06468 2.06243 2.06606 2.63998 2.63390 2.03861 2.62449 2.04671 2.63817 2.04090 2.03829 2.63242 2.04546 2.62196 2.04558 2.10125 2.11779 1.91477 2.25044 1.78683 1.79569 1.85048 1.97095 1.90407 1.90474 1.91396 1.91814 2.15041 2.05565 2.07606 1.84958 1.95055 1.95280 1.91051 1.86557 1.93071 1.89034 1.94221 1.94950 1.89424 1.88576 1.90017 1.89068 1.94720 1.96306 1.88654 1.87576 1.89777 1.90544 1.94633 1.93633 1.89104 1.89132 1.89204 2.00273 2.17932 2.10106 1.92084 2.14870 2.21364 2.09691 2.08232 2.10395 2.08595 2.13005 2.06718 2.00664 2.12506 2.15149 2.07918 2.09812 2.10588 2.08771 2.08918 2.10629 2.08245 2.08518 2.11555 2.90860 -1.29464 0.88147 3.03495 -0.11915 3.12571 0.00326 -1.71836 2.45872 0.36699 1.40007 -0.70604 -2.79777 -0.00256 3.13893 -3.12314 0.01836 -0.00299 3.13802 0.00068 -3.14082 0.00155 -3.13946 1.68417 -1.40667 -2.51411 0.67823 -0.37579 2.81655 -3.06993 -0.98915 1.13856 1.08545 -3.11696 -0.98925 -1.01655 1.06422 -3.09126 -3.13469 1.07400 -1.06398 -1.08138 3.12730 0.98932 1.01806 -1.05644 3.08876 3.12109 1.03207 -1.07891 1.10148 -0.98754 -3.09853 -0.99237 -3.08139 1.09080 -0.24116 1.80236 -2.42952 2.85244 -1.38722 0.66408 3.12882 -0.01385 -0.00088 3.13964 -3.12911 0.01380 -0.00068 -3.14096 0.00200 3.14127 -3.13850 0.00076 0.00109 -3.13904 3.14141 0.00129 3.13776 -0.00160 -0.00150 -3.14086 -3.13930 0.00006 0.00081 3.14016 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00005 -0.00001 0.00006 0.00001 0.00000 0.00010 -0.00009 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00005 -0.00002 -0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00007 -0.00002 -0.00004 0.00006 0.00006 -0.00020 0.00009 0.00066 0.00065 0.00063 0.00031 0.00030 0.00028 -0.00010 -0.00008 0.00022 0.00024 -0.00005 -0.00003 0.00007 0.00004 -0.00001 -0.00003 0.00038 0.00038 0.00041 0.00041 0.00034 0.00034 0.00012 0.00010 0.00013 0.00016 0.00014 0.00017 0.00016 0.00014 0.00016 -0.00002 -0.00003 -0.00002 0.00006 0.00005 0.00006 0.00005 0.00004 0.00005 0.00008 0.00008 0.00009 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00018 -0.00017 -0.00016 -0.00018 -0.00017 -0.00016 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 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-0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00018 -0.00017 -0.00016 -0.00018 -0.00017 -0.00016 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00000 3.34169 2.67706 2.61216 2.29156 2.57805 2.73105 2.55059 2.48959 2.49678 2.58211 2.88597 2.93076 2.91125 2.90115 2.95387 2.06091 2.06570 2.06452 2.06423 2.06506 2.06458 2.06252 2.06468 2.06243 2.06605 2.63998 2.63390 2.03861 2.62448 2.04671 2.63817 2.04090 2.03829 2.63242 2.04546 2.62196 2.04558 2.10126 2.11773 1.91476 2.25049 1.78683 1.79569 1.85057 1.97087 1.90406 1.90475 1.91396 1.91814 2.15042 2.05563 2.07607 1.84957 1.95054 1.95279 1.91056 1.86555 1.93071 1.89033 1.94221 1.94952 1.89423 1.88575 1.90018 1.89069 1.94720 1.96304 1.88655 1.87576 1.89777 1.90543 1.94632 1.93634 1.89105 1.89133 1.89204 2.00275 2.17932 2.10105 1.92085 2.14869 2.21365 2.09691 2.08232 2.10395 2.08596 2.13004 2.06719 2.00663 2.12507 2.15149 2.07919 2.09812 2.10587 2.08772 2.08918 2.10628 2.08246 2.08519 2.11554 2.90853 -1.29466 0.88143 3.03501 -0.11909 3.12551 0.00335 -1.71770 2.45936 0.36762 1.40038 -0.70575 -2.79749 -0.00267 3.13885 -3.12292 0.01859 -0.00304 3.13799 0.00074 -3.14077 0.00154 -3.13949 1.68455 -1.40629 -2.51370 0.67864 -0.37545 2.81690 -3.06980 -0.98905 1.13869 1.08561 -3.11682 -0.98909 -1.01640 1.06436 -3.09109 -3.13470 1.07397 -1.06400 -1.08133 3.12735 0.98938 1.01811 -1.05640 3.08882 3.12118 1.03216 -1.07883 1.10145 -0.98757 -3.09855 -0.99240 -3.08142 1.09078 -0.24134 1.80220 -2.42968 2.85226 -1.38739 0.66392 3.12881 -0.01384 -0.00088 3.13965 -3.12911 0.01380 -0.00068 -3.14096 0.00201 3.14128 -3.13851 0.00076 0.00109 -3.13903 3.14141 0.00129 3.13774 -0.00161 -0.00152 -3.14087 -3.13929 0.00006 0.00082 3.14017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000002 0.002096 0.000385 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.804626e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 564 A 544 A 544 865 564 77 77 1671.2525480635 36 36 36 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 -0.0414018743 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.914682 0.000000 6.822614 2.679805 0.000000 8.095018 2.285235 3.238864 0.000000 8.735354 3.186579 4.555566 1.364242 0.000000 10.078191 4.167045 4.759291 2.188732 2.263309 0.000000 8.061124 3.857714 2.414827 3.275335 4.188241 4.783141 0.000000 7.109794 2.468165 1.212642 2.457122 3.654181 4.210310 1.527183 0.000000 6.816178 1.416633 2.383425 1.445212 2.449641 3.597789 2.662055 1.563110 0.000000 7.391646 4.325395 3.233447 4.255820 4.980297 6.055847 1.550895 2.458699 3.283447 0.000000 9.165946 4.427764 3.628448 3.042366 3.537973 4.151074 1.540564 2.557084 3.029632 2.518906 0.000000 8.880288 4.958855 2.766057 4.404938 5.432502 5.504669 1.535229 2.494641 3.936792 2.522789 2.518020 0.000000 4.536808 1.382305 3.142475 3.590896 4.378224 5.547037 4.435747 3.138550 2.428791 4.475318 5.260849 5.504285 0.000000 8.996153 3.109916 3.444358 1.349714 2.219191 1.321242 3.755639 2.973255 2.522369 5.040927 3.491288 4.485375 4.472841 0.000000 4.025403 2.340783 4.042762 4.605457 5.359975 6.303825 5.712810 4.321208 3.659076 5.799664 6.574976 6.640702 1.397017 5.290240 0.000000 4.033297 2.460938 3.496708 4.274673 4.967408 6.407153 4.262683 3.328054 2.900263 3.821218 5.191152 5.380556 1.393799 5.315855 2.421557 0.000000 9.871808 4.123851 5.232592 2.089807 1.317430 1.366390 4.929581 4.451645 3.479620 5.955313 4.109404 5.946860 5.426962 2.101876 6.273922 6.158862 0.000000 2.734922 3.630289 5.016670 5.907916 6.617901 7.680139 6.642125 5.360054 4.836508 6.469123 7.621545 7.522385 2.414354 6.649464 1.388819 2.799377 7.599361 0.000000 2.732490 3.710129 4.588431 5.657375 6.308221 7.769716 5.446792 4.598392 4.293341 4.776285 6.468485 6.438365 2.410182 6.673732 2.788178 1.396062 7.509275 2.422552 0.000000 1.768359 4.146889 5.231767 6.333760 7.009415 8.311226 6.514394 5.458832 5.074995 6.021649 7.560787 7.419823 2.768452 7.231224 2.398490 2.405959 8.126751 1.393015 1.387481 0.000000 6.726165 2.085213 3.187957 2.047888 2.507122 4.197365 2.810029 2.198520 1.090591 2.990677 2.980770 4.285457 2.697043 3.326851 4.033896 2.735209 3.745832 5.048233 4.087648 5.054121 0.000000 8.259876 5.387407 4.165495 5.077885 5.685057 6.704273 2.159933 3.410799 4.266034 1.093120 2.746346 2.720296 5.559108 5.791350 6.885123 4.838612 6.584046 7.513953 5.697880 6.985205 3.906409 0.000000 6.691872 4.398108 3.067623 4.819287 5.689307 6.699932 2.197428 2.676008 3.647647 1.092498 3.482982 2.787359 4.272815 5.564485 5.479020 3.493608 6.694331 5.979904 4.234153 5.436810 3.487426 1.774149 0.000000 7.022953 4.039256 3.684130 4.041823 4.542625 5.990120 2.202534 2.753804 3.025952 1.092343 2.752403 3.486905 4.121138 5.060908 5.491347 3.360995 5.656927 6.137404 4.336738 5.641343 2.398024 1.768597 1.777292 0.000000 9.875996 5.468144 4.478506 4.113802 4.474845 5.051642 2.150881 3.481173 4.071993 2.741923 1.092781 2.716643 6.206492 4.508459 7.547575 5.976451 4.977295 8.523689 7.172325 8.345323 3.895697 2.515278 3.749725 3.079057 0.000000 9.780572 4.584487 3.765751 2.834120 3.353819 3.381052 2.191877 2.843457 3.260435 3.487308 1.092532 2.783520 5.620749 2.871015 6.837524 5.798654 3.582962 7.998156 7.133840 8.111654 3.483458 3.753686 4.348201 3.767937 1.768971 0.000000 8.893116 4.159495 4.046450 2.730786 2.879017 4.039588 2.202304 2.852162 2.756865 2.760904 1.091438 3.487263 4.979030 3.511492 6.320321 4.881903 3.647393 7.360262 6.172227 7.282059 2.396513 3.089397 3.772526 2.543548 1.761145 1.775055 0.000000 9.639469 5.903127 3.836075 5.177459 6.048674 6.174345 2.156958 3.443152 4.775554 2.769692 2.716210 1.092584 6.421748 5.288400 7.614963 6.156083 6.534776 8.452193 7.167029 8.240114 4.952736 2.514509 3.157996 3.757285 2.456498 3.075190 3.719146 0.000000 8.363525 5.082690 2.608280 4.995443 6.132638 6.238858 2.185664 2.745889 4.295580 2.751196 3.480902 1.091392 5.403874 5.102453 6.428261 5.210417 6.724756 7.170694 6.102876 7.013741 4.693803 3.035433 2.568307 3.778726 3.709844 3.804705 4.347748 1.770771 0.000000 9.475779 5.087246 2.878343 4.285404 5.355632 4.982035 2.179955 2.759913 4.120216 3.485305 2.789189 1.093310 5.827410 4.036059 6.870639 5.949095 5.641477 7.868517 7.080001 7.946856 4.666338 3.739447 3.783596 4.344909 3.103250 2.609166 3.808034 1.772506 1.772000 0.000000 8.948071 3.282700 2.936093 2.139226 3.246943 2.149037 3.700378 2.820415 2.855937 5.085075 3.767151 4.107057 4.548453 1.078784 5.265039 5.423994 3.159885 6.593865 6.724885 7.213555 3.828332 5.847370 5.456232 5.303762 4.747527 3.120950 4.052412 5.004037 4.589491 3.513065 0.000000 4.886726 2.525127 4.311823 4.589101 5.334984 5.977046 6.148718 4.665731 3.937253 6.471251 6.910149 7.008938 2.146165 5.057864 1.083071 3.396607 6.062444 2.151949 3.871157 3.386939 4.491462 7.564263 6.227390 6.213850 7.941366 7.007823 6.682592 8.033082 6.850533 7.075089 4.995169 0.000000 4.865894 2.765696 3.401057 4.036338 4.664072 6.221132 3.532690 2.932583 2.642544 2.884054 4.394168 4.756371 2.169413 5.158121 3.412315 1.079998 5.900991 3.879059 2.133427 3.374534 2.201781 3.856964 2.702933 2.310494 5.082114 5.133870 4.060946 5.411033 4.698827 5.436717 5.338456 4.303570 0.000000 10.687935 5.076692 6.304098 3.130932 2.096386 2.155806 5.857635 5.486486 4.467265 6.817372 4.877034 6.883845 6.332414 3.141667 7.139488 7.034845 1.078616 8.439984 8.356581 8.968216 4.591350 7.372106 7.616465 6.446988 5.626701 4.351147 4.325704 7.386871 7.712877 6.575742 4.170565 6.901855 6.758149 0.000000 2.876369 4.488198 5.863206 6.749123 7.443779 8.375160 7.639204 6.305912 5.778864 7.522430 8.622052 8.454441 3.396761 7.389536 2.147883 3.881788 8.344932 1.082412 3.403173 2.156342 6.054388 8.569601 7.004652 7.215749 9.546972 8.939746 8.373592 9.413478 8.062601 8.739426 7.289286 2.483994 4.961431 9.157992 0.000000 2.875009 4.601149 5.201936 6.354968 6.948569 8.518543 5.717908 5.127010 4.957666 4.774109 6.744216 6.678188 3.390538 7.426301 3.870650 2.149019 8.197099 3.404251 1.082474 2.151649 4.590055 5.553890 4.172877 4.311321 7.312919 7.528633 6.447100 7.277876 6.311334 7.445272 7.496705 4.953619 2.446774 9.019452 4.298597 0.000000 C14H16ClN3O2 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1/rA:36ClOO1NN2N2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5496713 0.1659176 0.1407429 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= 544 RedAO= T EigKep= 1.26D-06 NBF= 544 NBsUse= 543 1.00D-06 EigRej= 8.91D-07 NBFU= 543 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= 556 556 556 556 556 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1318.31422833619 -1318.31422834 1 1.313598612507e+03 -6.433634599034e+03 2.130502282552e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679850315 LenY= 3679531655 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 11128 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3680501760 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= 820000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 3.59D-14 1.00D-09 XBig12= 2.28D+02 7.34D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 3.59D-14 1.00D-09 XBig12= 3.94D+01 1.48D+00. 108 vectors produced by pass 2 Test12= 3.59D-14 1.00D-09 XBig12= 2.72D-01 4.05D-02. 108 vectors produced by pass 3 Test12= 3.59D-14 1.00D-09 XBig12= 1.44D-03 2.56D-03. 108 vectors produced by pass 4 Test12= 3.59D-14 1.00D-09 XBig12= 4.70D-06 2.43D-04. 96 vectors produced by pass 5 Test12= 3.59D-14 1.00D-09 XBig12= 1.05D-08 9.35D-06. 46 vectors produced by pass 6 Test12= 3.59D-14 1.00D-09 XBig12= 1.62D-11 3.13D-07. 3 vectors produced by pass 7 Test12= 3.59D-14 1.00D-09 XBig12= 1.86D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 685 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 284.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 337.614 24.695 261.143 5.239 -21.114 254.004 344.837 27.705 271.120 3.881 -27.129 275.303 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT44002.800S Sat Aug 14 07:29:52 2021 -8.44336776e-01 1.56891467e+00 -1.18157390e+00 3.37613602e+02 2.46948599e+01 2.61143291e+02 5.23856611e+00 -2.11140519e+01 2.54003737e+02 -12.4101 -0.0008 0.0005 0.0019 3.5297 9.6590 19.5472 35.6314 50.0794 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.0842 35.4513 49.9534 50.4752 66.1831 71.0294 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1/rA:36ClOO1NN2N2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triadimefon/water/CONF19/opt- #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 triadimefon CONF19 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 35 16 16 14 14 14 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 1 34.9688527 15.9949146 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 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 1.0078250 3 0 0 2 2 2 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 1 14.2400000 5.6000000 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 564 A 544 A 544 865 564 77 77 1671.2525480635 36 36 36 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 -0.0414018743 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.914682 0.000000 6.822614 2.679805 0.000000 8.095018 2.285235 3.238864 0.000000 8.735354 3.186579 4.555566 1.364242 0.000000 10.078191 4.167045 4.759291 2.188732 2.263309 0.000000 8.061124 3.857714 2.414827 3.275335 4.188241 4.783141 0.000000 7.109794 2.468165 1.212642 2.457122 3.654181 4.210310 1.527183 0.000000 6.816178 1.416633 2.383425 1.445212 2.449641 3.597789 2.662055 1.563110 0.000000 7.391646 4.325395 3.233447 4.255820 4.980297 6.055847 1.550895 2.458699 3.283447 0.000000 9.165946 4.427764 3.628448 3.042366 3.537973 4.151074 1.540564 2.557084 3.029632 2.518906 0.000000 8.880288 4.958855 2.766057 4.404938 5.432502 5.504669 1.535229 2.494641 3.936792 2.522789 2.518020 0.000000 4.536808 1.382305 3.142475 3.590896 4.378224 5.547037 4.435747 3.138550 2.428791 4.475318 5.260849 5.504285 0.000000 8.996153 3.109916 3.444358 1.349714 2.219191 1.321242 3.755639 2.973255 2.522369 5.040927 3.491288 4.485375 4.472841 0.000000 4.025403 2.340783 4.042762 4.605457 5.359975 6.303825 5.712810 4.321208 3.659076 5.799664 6.574976 6.640702 1.397017 5.290240 0.000000 4.033297 2.460938 3.496708 4.274673 4.967408 6.407153 4.262683 3.328054 2.900263 3.821218 5.191152 5.380556 1.393799 5.315855 2.421557 0.000000 9.871808 4.123851 5.232592 2.089807 1.317430 1.366390 4.929581 4.451645 3.479620 5.955313 4.109404 5.946860 5.426962 2.101876 6.273922 6.158862 0.000000 2.734922 3.630289 5.016670 5.907916 6.617901 7.680139 6.642125 5.360054 4.836508 6.469123 7.621545 7.522385 2.414354 6.649464 1.388819 2.799377 7.599361 0.000000 2.732490 3.710129 4.588431 5.657375 6.308221 7.769716 5.446792 4.598392 4.293341 4.776285 6.468485 6.438365 2.410182 6.673732 2.788178 1.396062 7.509275 2.422552 0.000000 1.768359 4.146889 5.231767 6.333760 7.009415 8.311226 6.514394 5.458832 5.074995 6.021649 7.560787 7.419823 2.768452 7.231224 2.398490 2.405959 8.126751 1.393015 1.387481 0.000000 6.726165 2.085213 3.187957 2.047888 2.507122 4.197365 2.810029 2.198520 1.090591 2.990677 2.980770 4.285457 2.697043 3.326851 4.033896 2.735209 3.745832 5.048233 4.087648 5.054121 0.000000 8.259876 5.387407 4.165495 5.077885 5.685057 6.704273 2.159933 3.410799 4.266034 1.093120 2.746346 2.720296 5.559108 5.791350 6.885123 4.838612 6.584046 7.513953 5.697880 6.985205 3.906409 0.000000 6.691872 4.398108 3.067623 4.819287 5.689307 6.699932 2.197428 2.676008 3.647647 1.092498 3.482982 2.787359 4.272815 5.564485 5.479020 3.493608 6.694331 5.979904 4.234153 5.436810 3.487426 1.774149 0.000000 7.022953 4.039256 3.684130 4.041823 4.542625 5.990120 2.202534 2.753804 3.025952 1.092343 2.752403 3.486905 4.121138 5.060908 5.491347 3.360995 5.656927 6.137404 4.336738 5.641343 2.398024 1.768597 1.777292 0.000000 9.875996 5.468144 4.478506 4.113802 4.474845 5.051642 2.150881 3.481173 4.071993 2.741923 1.092781 2.716643 6.206492 4.508459 7.547575 5.976451 4.977295 8.523689 7.172325 8.345323 3.895697 2.515278 3.749725 3.079057 0.000000 9.780572 4.584487 3.765751 2.834120 3.353819 3.381052 2.191877 2.843457 3.260435 3.487308 1.092532 2.783520 5.620749 2.871015 6.837524 5.798654 3.582962 7.998156 7.133840 8.111654 3.483458 3.753686 4.348201 3.767937 1.768971 0.000000 8.893116 4.159495 4.046450 2.730786 2.879017 4.039588 2.202304 2.852162 2.756865 2.760904 1.091438 3.487263 4.979030 3.511492 6.320321 4.881903 3.647393 7.360262 6.172227 7.282059 2.396513 3.089397 3.772526 2.543548 1.761145 1.775055 0.000000 9.639469 5.903127 3.836075 5.177459 6.048674 6.174345 2.156958 3.443152 4.775554 2.769692 2.716210 1.092584 6.421748 5.288400 7.614963 6.156083 6.534776 8.452193 7.167029 8.240114 4.952736 2.514509 3.157996 3.757285 2.456498 3.075190 3.719146 0.000000 8.363525 5.082690 2.608280 4.995443 6.132638 6.238858 2.185664 2.745889 4.295580 2.751196 3.480902 1.091392 5.403874 5.102453 6.428261 5.210417 6.724756 7.170694 6.102876 7.013741 4.693803 3.035433 2.568307 3.778726 3.709844 3.804705 4.347748 1.770771 0.000000 9.475779 5.087246 2.878343 4.285404 5.355632 4.982035 2.179955 2.759913 4.120216 3.485305 2.789189 1.093310 5.827410 4.036059 6.870639 5.949095 5.641477 7.868517 7.080001 7.946856 4.666338 3.739447 3.783596 4.344909 3.103250 2.609166 3.808034 1.772506 1.772000 0.000000 8.948071 3.282700 2.936093 2.139226 3.246943 2.149037 3.700378 2.820415 2.855937 5.085075 3.767151 4.107057 4.548453 1.078784 5.265039 5.423994 3.159885 6.593865 6.724885 7.213555 3.828332 5.847370 5.456232 5.303762 4.747527 3.120950 4.052412 5.004037 4.589491 3.513065 0.000000 4.886726 2.525127 4.311823 4.589101 5.334984 5.977046 6.148718 4.665731 3.937253 6.471251 6.910149 7.008938 2.146165 5.057864 1.083071 3.396607 6.062444 2.151949 3.871157 3.386939 4.491462 7.564263 6.227390 6.213850 7.941366 7.007823 6.682592 8.033082 6.850533 7.075089 4.995169 0.000000 4.865894 2.765696 3.401057 4.036338 4.664072 6.221132 3.532690 2.932583 2.642544 2.884054 4.394168 4.756371 2.169413 5.158121 3.412315 1.079998 5.900991 3.879059 2.133427 3.374534 2.201781 3.856964 2.702933 2.310494 5.082114 5.133870 4.060946 5.411033 4.698827 5.436717 5.338456 4.303570 0.000000 10.687935 5.076692 6.304098 3.130932 2.096386 2.155806 5.857635 5.486486 4.467265 6.817372 4.877034 6.883845 6.332414 3.141667 7.139488 7.034845 1.078616 8.439984 8.356581 8.968216 4.591350 7.372106 7.616465 6.446988 5.626701 4.351147 4.325704 7.386871 7.712877 6.575742 4.170565 6.901855 6.758149 0.000000 2.876369 4.488198 5.863206 6.749123 7.443779 8.375160 7.639204 6.305912 5.778864 7.522430 8.622052 8.454441 3.396761 7.389536 2.147883 3.881788 8.344932 1.082412 3.403173 2.156342 6.054388 8.569601 7.004652 7.215749 9.546972 8.939746 8.373592 9.413478 8.062601 8.739426 7.289286 2.483994 4.961431 9.157992 0.000000 2.875009 4.601149 5.201936 6.354968 6.948569 8.518543 5.717908 5.127010 4.957666 4.774109 6.744216 6.678188 3.390538 7.426301 3.870650 2.149019 8.197099 3.404251 1.082474 2.151649 4.590055 5.553890 4.172877 4.311321 7.312919 7.528633 6.447100 7.277876 6.311334 7.445272 7.496705 4.953619 2.446774 9.019452 4.298597 0.000000 C14H16ClN3O2 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1/rA:36ClOO1NN2N2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5496713 0.1659176 0.1407429 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= 544 RedAO= T EigKep= 1.26D-06 NBF= 544 NBsUse= 543 1.00D-06 EigRej= 8.91D-07 NBFU= 543 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= 559 559 559 559 559 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1318.31422833620 -1318.31422834 1 1.313598612016e+03 -6.433634598429e+03 2.130502282439e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679850315 LenY= 3679531655 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. PT487.100S Sat Aug 14 07:30:26 2021 GINC-FLEROVIO PAULAPLA 14-Aug-2021 0 Wavefunction triadimefon CONF19 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1318.3142283 RMSD=3.603e-09 Dipole=-1.287455,-1.2021386,1.2115438 Quadrupole=-1.5385096,-0.6249277,2.1634374,12.8686041,-5.9825024,-3.8103728 PG=C01 [X(C14H16Cl1N3O2)] 0 5.3646840487 -1.8802021207 0.3824554864 0 0.2916913952 1.0905111906 -0.2679871778 0 -1.0620008219 -0.7809342667 -1.6268707207 0 -1.8353191551 1.8125443345 0.1524791342 0 -2.0684681285 2.631559463 1.2183174233 0 -3.191523086 3.3520618664 -0.609848993 0 -2.6734212364 -1.3528786554 0.0782962478 0 -1.552632035 -0.52568025 -0.5476922525 0 -0.9545499237 0.6717540674 0.2596245926 0 -1.9821251921 -2.34511996 1.0492967312 0 -3.6833278321 -0.4965732975 0.8658026318 0 -3.3994092414 -2.1328450778 -1.0269283054 0 1.428111429 0.3302094239 -0.064869402 0 -2.5129931963 2.262874184 -0.9244089389 0 2.5619305376 0.7796302385 -0.7461412176 0 1.4980612127 -0.7948471412 0.7549054284 0 -2.8850878388 3.5315295165 0.7095864522 0 3.769544105 0.1073617856 -0.6099741257 0 2.7110792994 -1.4723916545 0.890955831 0 3.8309725749 -1.0170013351 0.2101023571 0 -0.8847228135 0.4238011983 1.3193567278 0 -2.7460134359 -3.0076008986 1.4646347485 0 -1.2387005389 -2.9547146305 0.5303886159 0 -1.4967527877 -1.8262520718 1.8789978054 0 -4.4436238192 -1.1603344697 1.284778392 0 -4.184479161 0.2285340522 0.2202846247 0 -3.2192866152 0.0364318274 1.6975521325 0 -4.1880936507 -2.7412432632 -0.5779654432 0 -2.7177328798 -2.7952893794 -1.5632318542 0 -3.8583723895 -1.4519756158 -1.7487985331 0 -2.4804343934 1.7766242438 -1.886840861 0 2.4874584388 1.6546790679 -1.3800077615 0 0.6384799441 -1.1658575498 1.2932979575 0 -3.2752532721 4.3436963785 1.3025188045 0 4.6486606087 0.454412475 -1.1375397252 0 2.7682266988 -2.347893251 1.5249756893 Gaussian 16 14-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H16ClN3O2)] 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1/rA:36ClOO1NN2N2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triadimefon/water/CONF19/opt- #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 triadimefon CONF19 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 35 16 16 14 14 14 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 1 34.9688527 15.9949146 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 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 1.0078250 3 0 0 2 2 2 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 1 14.2400000 5.6000000 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 564 A 544 A 544 865 564 77 77 1671.2525480635 36 36 36 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 -0.0414018743 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.914682 0.000000 6.822614 2.679805 0.000000 8.095018 2.285235 3.238864 0.000000 8.735354 3.186579 4.555566 1.364242 0.000000 10.078191 4.167045 4.759291 2.188732 2.263309 0.000000 8.061124 3.857714 2.414827 3.275335 4.188241 4.783141 0.000000 7.109794 2.468165 1.212642 2.457122 3.654181 4.210310 1.527183 0.000000 6.816178 1.416633 2.383425 1.445212 2.449641 3.597789 2.662055 1.563110 0.000000 7.391646 4.325395 3.233447 4.255820 4.980297 6.055847 1.550895 2.458699 3.283447 0.000000 9.165946 4.427764 3.628448 3.042366 3.537973 4.151074 1.540564 2.557084 3.029632 2.518906 0.000000 8.880288 4.958855 2.766057 4.404938 5.432502 5.504669 1.535229 2.494641 3.936792 2.522789 2.518020 0.000000 4.536808 1.382305 3.142475 3.590896 4.378224 5.547037 4.435747 3.138550 2.428791 4.475318 5.260849 5.504285 0.000000 8.996153 3.109916 3.444358 1.349714 2.219191 1.321242 3.755639 2.973255 2.522369 5.040927 3.491288 4.485375 4.472841 0.000000 4.025403 2.340783 4.042762 4.605457 5.359975 6.303825 5.712810 4.321208 3.659076 5.799664 6.574976 6.640702 1.397017 5.290240 0.000000 4.033297 2.460938 3.496708 4.274673 4.967408 6.407153 4.262683 3.328054 2.900263 3.821218 5.191152 5.380556 1.393799 5.315855 2.421557 0.000000 9.871808 4.123851 5.232592 2.089807 1.317430 1.366390 4.929581 4.451645 3.479620 5.955313 4.109404 5.946860 5.426962 2.101876 6.273922 6.158862 0.000000 2.734922 3.630289 5.016670 5.907916 6.617901 7.680139 6.642125 5.360054 4.836508 6.469123 7.621545 7.522385 2.414354 6.649464 1.388819 2.799377 7.599361 0.000000 2.732490 3.710129 4.588431 5.657375 6.308221 7.769716 5.446792 4.598392 4.293341 4.776285 6.468485 6.438365 2.410182 6.673732 2.788178 1.396062 7.509275 2.422552 0.000000 1.768359 4.146889 5.231767 6.333760 7.009415 8.311226 6.514394 5.458832 5.074995 6.021649 7.560787 7.419823 2.768452 7.231224 2.398490 2.405959 8.126751 1.393015 1.387481 0.000000 6.726165 2.085213 3.187957 2.047888 2.507122 4.197365 2.810029 2.198520 1.090591 2.990677 2.980770 4.285457 2.697043 3.326851 4.033896 2.735209 3.745832 5.048233 4.087648 5.054121 0.000000 8.259876 5.387407 4.165495 5.077885 5.685057 6.704273 2.159933 3.410799 4.266034 1.093120 2.746346 2.720296 5.559108 5.791350 6.885123 4.838612 6.584046 7.513953 5.697880 6.985205 3.906409 0.000000 6.691872 4.398108 3.067623 4.819287 5.689307 6.699932 2.197428 2.676008 3.647647 1.092498 3.482982 2.787359 4.272815 5.564485 5.479020 3.493608 6.694331 5.979904 4.234153 5.436810 3.487426 1.774149 0.000000 7.022953 4.039256 3.684130 4.041823 4.542625 5.990120 2.202534 2.753804 3.025952 1.092343 2.752403 3.486905 4.121138 5.060908 5.491347 3.360995 5.656927 6.137404 4.336738 5.641343 2.398024 1.768597 1.777292 0.000000 9.875996 5.468144 4.478506 4.113802 4.474845 5.051642 2.150881 3.481173 4.071993 2.741923 1.092781 2.716643 6.206492 4.508459 7.547575 5.976451 4.977295 8.523689 7.172325 8.345323 3.895697 2.515278 3.749725 3.079057 0.000000 9.780572 4.584487 3.765751 2.834120 3.353819 3.381052 2.191877 2.843457 3.260435 3.487308 1.092532 2.783520 5.620749 2.871015 6.837524 5.798654 3.582962 7.998156 7.133840 8.111654 3.483458 3.753686 4.348201 3.767937 1.768971 0.000000 8.893116 4.159495 4.046450 2.730786 2.879017 4.039588 2.202304 2.852162 2.756865 2.760904 1.091438 3.487263 4.979030 3.511492 6.320321 4.881903 3.647393 7.360262 6.172227 7.282059 2.396513 3.089397 3.772526 2.543548 1.761145 1.775055 0.000000 9.639469 5.903127 3.836075 5.177459 6.048674 6.174345 2.156958 3.443152 4.775554 2.769692 2.716210 1.092584 6.421748 5.288400 7.614963 6.156083 6.534776 8.452193 7.167029 8.240114 4.952736 2.514509 3.157996 3.757285 2.456498 3.075190 3.719146 0.000000 8.363525 5.082690 2.608280 4.995443 6.132638 6.238858 2.185664 2.745889 4.295580 2.751196 3.480902 1.091392 5.403874 5.102453 6.428261 5.210417 6.724756 7.170694 6.102876 7.013741 4.693803 3.035433 2.568307 3.778726 3.709844 3.804705 4.347748 1.770771 0.000000 9.475779 5.087246 2.878343 4.285404 5.355632 4.982035 2.179955 2.759913 4.120216 3.485305 2.789189 1.093310 5.827410 4.036059 6.870639 5.949095 5.641477 7.868517 7.080001 7.946856 4.666338 3.739447 3.783596 4.344909 3.103250 2.609166 3.808034 1.772506 1.772000 0.000000 8.948071 3.282700 2.936093 2.139226 3.246943 2.149037 3.700378 2.820415 2.855937 5.085075 3.767151 4.107057 4.548453 1.078784 5.265039 5.423994 3.159885 6.593865 6.724885 7.213555 3.828332 5.847370 5.456232 5.303762 4.747527 3.120950 4.052412 5.004037 4.589491 3.513065 0.000000 4.886726 2.525127 4.311823 4.589101 5.334984 5.977046 6.148718 4.665731 3.937253 6.471251 6.910149 7.008938 2.146165 5.057864 1.083071 3.396607 6.062444 2.151949 3.871157 3.386939 4.491462 7.564263 6.227390 6.213850 7.941366 7.007823 6.682592 8.033082 6.850533 7.075089 4.995169 0.000000 4.865894 2.765696 3.401057 4.036338 4.664072 6.221132 3.532690 2.932583 2.642544 2.884054 4.394168 4.756371 2.169413 5.158121 3.412315 1.079998 5.900991 3.879059 2.133427 3.374534 2.201781 3.856964 2.702933 2.310494 5.082114 5.133870 4.060946 5.411033 4.698827 5.436717 5.338456 4.303570 0.000000 10.687935 5.076692 6.304098 3.130932 2.096386 2.155806 5.857635 5.486486 4.467265 6.817372 4.877034 6.883845 6.332414 3.141667 7.139488 7.034845 1.078616 8.439984 8.356581 8.968216 4.591350 7.372106 7.616465 6.446988 5.626701 4.351147 4.325704 7.386871 7.712877 6.575742 4.170565 6.901855 6.758149 0.000000 2.876369 4.488198 5.863206 6.749123 7.443779 8.375160 7.639204 6.305912 5.778864 7.522430 8.622052 8.454441 3.396761 7.389536 2.147883 3.881788 8.344932 1.082412 3.403173 2.156342 6.054388 8.569601 7.004652 7.215749 9.546972 8.939746 8.373592 9.413478 8.062601 8.739426 7.289286 2.483994 4.961431 9.157992 0.000000 2.875009 4.601149 5.201936 6.354968 6.948569 8.518543 5.717908 5.127010 4.957666 4.774109 6.744216 6.678188 3.390538 7.426301 3.870650 2.149019 8.197099 3.404251 1.082474 2.151649 4.590055 5.553890 4.172877 4.311321 7.312919 7.528633 6.447100 7.277876 6.311334 7.445272 7.496705 4.953619 2.446774 9.019452 4.298597 0.000000 C14H16ClN3O2 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1/rA:36ClOO1NN2N2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5496713 0.1659176 0.1407429 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= 544 RedAO= T EigKep= 1.26D-06 NBF= 544 NBsUse= 543 1.00D-06 EigRej= 8.91D-07 NBFU= 543 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= 559 559 559 559 559 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1318.31422833620 -1318.31422834 1 1.313598612016e+03 -6.433634598429e+03 2.130502282439e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679850315 LenY= 3679531655 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.0351 307.26 0.0023 0.000 75 78 -0.33341 77 78 0.60354 -1318.16594083 2 Singlet-A 4.5059 275.16 0.0029 0.000 74 78 -0.13084 75 78 0.54440 76 78 -0.17750 77 78 0.36146 3 Singlet-A 4.8975 253.16 0.0300 0.000 76 81 0.23140 77 79 0.64872 4 Singlet-A 5.1732 239.67 0.0073 0.000 77 80 0.69828 5 Singlet-A 5.2851 234.59 0.0016 0.000 75 78 0.20705 76 78 0.66090 77 81 -0.12439 6 Singlet-A 5.5032 225.29 0.3129 0.000 76 78 0.10213 76 79 -0.22620 77 79 -0.10123 77 81 0.64291 7 Singlet-A 5.5876 221.89 0.0235 0.000 74 78 0.67794 75 78 0.17151 8 Singlet-A 5.6613 219.00 0.0007 0.000 77 82 0.54970 77 83 -0.38826 77 84 -0.16680 9 Singlet-A 5.9022 210.06 0.0038 0.000 77 82 0.36492 77 83 0.57148 77 84 -0.15988 10 Singlet-A 5.9979 206.71 0.0009 0.000 73 78 0.59324 73 80 0.23201 75 80 -0.24978 76 80 0.10597 PT17628.400S Sat Aug 14 07:48:54 2021 GINC-FLEROVIO PAULAPLA 14-Aug-2021 0 Electronic spectrum triadimefon CONF19 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1318.3142283 RMSD=3.637e-09 PG=C01 [X(C14H16Cl1N3O2)] 0 5.3646840487 -1.8802021207 0.3824554864 0 0.2916913952 1.0905111906 -0.2679871778 0 -1.0620008219 -0.7809342667 -1.6268707207 0 -1.8353191551 1.8125443345 0.1524791342 0 -2.0684681285 2.631559463 1.2183174233 0 -3.191523086 3.3520618664 -0.609848993 0 -2.6734212364 -1.3528786554 0.0782962478 0 -1.552632035 -0.52568025 -0.5476922525 0 -0.9545499237 0.6717540674 0.2596245926 0 -1.9821251921 -2.34511996 1.0492967312 0 -3.6833278321 -0.4965732975 0.8658026318 0 -3.3994092414 -2.1328450778 -1.0269283054 0 1.428111429 0.3302094239 -0.064869402 0 -2.5129931963 2.262874184 -0.9244089389 0 2.5619305376 0.7796302385 -0.7461412176 0 1.4980612127 -0.7948471412 0.7549054284 0 -2.8850878388 3.5315295165 0.7095864522 0 3.769544105 0.1073617856 -0.6099741257 0 2.7110792994 -1.4723916545 0.890955831 0 3.8309725749 -1.0170013351 0.2101023571 0 -0.8847228135 0.4238011983 1.3193567278 0 -2.7460134359 -3.0076008986 1.4646347485 0 -1.2387005389 -2.9547146305 0.5303886159 0 -1.4967527877 -1.8262520718 1.8789978054 0 -4.4436238192 -1.1603344697 1.284778392 0 -4.184479161 0.2285340522 0.2202846247 0 -3.2192866152 0.0364318274 1.6975521325 0 -4.1880936507 -2.7412432632 -0.5779654432 0 -2.7177328798 -2.7952893794 -1.5632318542 0 -3.8583723895 -1.4519756158 -1.7487985331 0 -2.4804343934 1.7766242438 -1.886840861 0 2.4874584388 1.6546790679 -1.3800077615 0 0.6384799441 -1.1658575498 1.2932979575 0 -3.2752532721 4.3436963785 1.3025188045 0 4.6486606087 0.454412475 -1.1375397252 0 2.7682266988 -2.347893251 1.5249756893 Gaussian 16 14-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H16ClN3O2)] 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1/rA:36ClOO1NN2N2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triadimefon/water/CONF19/opt- #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 triadimefon CONF19 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 35 16 16 14 14 14 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 1 34.9688527 15.9949146 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 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 1.0078250 3 0 0 2 2 2 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 1 14.2400000 5.6000000 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1052 A 932 A 932 1353 1052 77 77 1671.2525480635 36 36 36 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 -0.0414018743 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.914682 0.000000 6.822614 2.679805 0.000000 8.095018 2.285235 3.238864 0.000000 8.735354 3.186579 4.555566 1.364242 0.000000 10.078191 4.167045 4.759291 2.188732 2.263309 0.000000 8.061124 3.857714 2.414827 3.275335 4.188241 4.783141 0.000000 7.109794 2.468165 1.212642 2.457122 3.654181 4.210310 1.527183 0.000000 6.816178 1.416633 2.383425 1.445212 2.449641 3.597789 2.662055 1.563110 0.000000 7.391646 4.325395 3.233447 4.255820 4.980297 6.055847 1.550895 2.458699 3.283447 0.000000 9.165946 4.427764 3.628448 3.042366 3.537973 4.151074 1.540564 2.557084 3.029632 2.518906 0.000000 8.880288 4.958855 2.766057 4.404938 5.432502 5.504669 1.535229 2.494641 3.936792 2.522789 2.518020 0.000000 4.536808 1.382305 3.142475 3.590896 4.378224 5.547037 4.435747 3.138550 2.428791 4.475318 5.260849 5.504285 0.000000 8.996153 3.109916 3.444358 1.349714 2.219191 1.321242 3.755639 2.973255 2.522369 5.040927 3.491288 4.485375 4.472841 0.000000 4.025403 2.340783 4.042762 4.605457 5.359975 6.303825 5.712810 4.321208 3.659076 5.799664 6.574976 6.640702 1.397017 5.290240 0.000000 4.033297 2.460938 3.496708 4.274673 4.967408 6.407153 4.262683 3.328054 2.900263 3.821218 5.191152 5.380556 1.393799 5.315855 2.421557 0.000000 9.871808 4.123851 5.232592 2.089807 1.317430 1.366390 4.929581 4.451645 3.479620 5.955313 4.109404 5.946860 5.426962 2.101876 6.273922 6.158862 0.000000 2.734922 3.630289 5.016670 5.907916 6.617901 7.680139 6.642125 5.360054 4.836508 6.469123 7.621545 7.522385 2.414354 6.649464 1.388819 2.799377 7.599361 0.000000 2.732490 3.710129 4.588431 5.657375 6.308221 7.769716 5.446792 4.598392 4.293341 4.776285 6.468485 6.438365 2.410182 6.673732 2.788178 1.396062 7.509275 2.422552 0.000000 1.768359 4.146889 5.231767 6.333760 7.009415 8.311226 6.514394 5.458832 5.074995 6.021649 7.560787 7.419823 2.768452 7.231224 2.398490 2.405959 8.126751 1.393015 1.387481 0.000000 6.726165 2.085213 3.187957 2.047888 2.507122 4.197365 2.810029 2.198520 1.090591 2.990677 2.980770 4.285457 2.697043 3.326851 4.033896 2.735209 3.745832 5.048233 4.087648 5.054121 0.000000 8.259876 5.387407 4.165495 5.077885 5.685057 6.704273 2.159933 3.410799 4.266034 1.093120 2.746346 2.720296 5.559108 5.791350 6.885123 4.838612 6.584046 7.513953 5.697880 6.985205 3.906409 0.000000 6.691872 4.398108 3.067623 4.819287 5.689307 6.699932 2.197428 2.676008 3.647647 1.092498 3.482982 2.787359 4.272815 5.564485 5.479020 3.493608 6.694331 5.979904 4.234153 5.436810 3.487426 1.774149 0.000000 7.022953 4.039256 3.684130 4.041823 4.542625 5.990120 2.202534 2.753804 3.025952 1.092343 2.752403 3.486905 4.121138 5.060908 5.491347 3.360995 5.656927 6.137404 4.336738 5.641343 2.398024 1.768597 1.777292 0.000000 9.875996 5.468144 4.478506 4.113802 4.474845 5.051642 2.150881 3.481173 4.071993 2.741923 1.092781 2.716643 6.206492 4.508459 7.547575 5.976451 4.977295 8.523689 7.172325 8.345323 3.895697 2.515278 3.749725 3.079057 0.000000 9.780572 4.584487 3.765751 2.834120 3.353819 3.381052 2.191877 2.843457 3.260435 3.487308 1.092532 2.783520 5.620749 2.871015 6.837524 5.798654 3.582962 7.998156 7.133840 8.111654 3.483458 3.753686 4.348201 3.767937 1.768971 0.000000 8.893116 4.159495 4.046450 2.730786 2.879017 4.039588 2.202304 2.852162 2.756865 2.760904 1.091438 3.487263 4.979030 3.511492 6.320321 4.881903 3.647393 7.360262 6.172227 7.282059 2.396513 3.089397 3.772526 2.543548 1.761145 1.775055 0.000000 9.639469 5.903127 3.836075 5.177459 6.048674 6.174345 2.156958 3.443152 4.775554 2.769692 2.716210 1.092584 6.421748 5.288400 7.614963 6.156083 6.534776 8.452193 7.167029 8.240114 4.952736 2.514509 3.157996 3.757285 2.456498 3.075190 3.719146 0.000000 8.363525 5.082690 2.608280 4.995443 6.132638 6.238858 2.185664 2.745889 4.295580 2.751196 3.480902 1.091392 5.403874 5.102453 6.428261 5.210417 6.724756 7.170694 6.102876 7.013741 4.693803 3.035433 2.568307 3.778726 3.709844 3.804705 4.347748 1.770771 0.000000 9.475779 5.087246 2.878343 4.285404 5.355632 4.982035 2.179955 2.759913 4.120216 3.485305 2.789189 1.093310 5.827410 4.036059 6.870639 5.949095 5.641477 7.868517 7.080001 7.946856 4.666338 3.739447 3.783596 4.344909 3.103250 2.609166 3.808034 1.772506 1.772000 0.000000 8.948071 3.282700 2.936093 2.139226 3.246943 2.149037 3.700378 2.820415 2.855937 5.085075 3.767151 4.107057 4.548453 1.078784 5.265039 5.423994 3.159885 6.593865 6.724885 7.213555 3.828332 5.847370 5.456232 5.303762 4.747527 3.120950 4.052412 5.004037 4.589491 3.513065 0.000000 4.886726 2.525127 4.311823 4.589101 5.334984 5.977046 6.148718 4.665731 3.937253 6.471251 6.910149 7.008938 2.146165 5.057864 1.083071 3.396607 6.062444 2.151949 3.871157 3.386939 4.491462 7.564263 6.227390 6.213850 7.941366 7.007823 6.682592 8.033082 6.850533 7.075089 4.995169 0.000000 4.865894 2.765696 3.401057 4.036338 4.664072 6.221132 3.532690 2.932583 2.642544 2.884054 4.394168 4.756371 2.169413 5.158121 3.412315 1.079998 5.900991 3.879059 2.133427 3.374534 2.201781 3.856964 2.702933 2.310494 5.082114 5.133870 4.060946 5.411033 4.698827 5.436717 5.338456 4.303570 0.000000 10.687935 5.076692 6.304098 3.130932 2.096386 2.155806 5.857635 5.486486 4.467265 6.817372 4.877034 6.883845 6.332414 3.141667 7.139488 7.034845 1.078616 8.439984 8.356581 8.968216 4.591350 7.372106 7.616465 6.446988 5.626701 4.351147 4.325704 7.386871 7.712877 6.575742 4.170565 6.901855 6.758149 0.000000 2.876369 4.488198 5.863206 6.749123 7.443779 8.375160 7.639204 6.305912 5.778864 7.522430 8.622052 8.454441 3.396761 7.389536 2.147883 3.881788 8.344932 1.082412 3.403173 2.156342 6.054388 8.569601 7.004652 7.215749 9.546972 8.939746 8.373592 9.413478 8.062601 8.739426 7.289286 2.483994 4.961431 9.157992 0.000000 2.875009 4.601149 5.201936 6.354968 6.948569 8.518543 5.717908 5.127010 4.957666 4.774109 6.744216 6.678188 3.390538 7.426301 3.870650 2.149019 8.197099 3.404251 1.082474 2.151649 4.590055 5.553890 4.172877 4.311321 7.312919 7.528633 6.447100 7.277876 6.311334 7.445272 7.496705 4.953619 2.446774 9.019452 4.298597 0.000000 C14H16ClN3O2 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1/rA:36ClOO1NN2N2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5496713 0.1659176 0.1407429 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= 932 RedAO= T EigKep= 1.11D-06 NBF= 932 NBsUse= 930 1.00D-06 EigRej= 8.56D-07 NBFU= 930 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= 1036 1036 1036 1036 1036 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1318.31872444467 -1318.37726193304 -0.058537488366 -1318.37726018002 0.000001753020 -1318.37756521405 -0.000305034035 -1318.37760688705 -0.000041673000 -1318.37761068005 -0.000003792999 -1318.37761112040 -0.000000440352 -1318.37761115114 -0.000000030736 -1318.37761115650 -0.000000005358 -1318.37761115663 -0.000000000133 -1318.37761115678 -0.000000000152 -1318.37761116 11 1.313317381540e+03 -6.433750762217e+03 2.130836293882e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3678261899 LenY= 3677154143 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. PT17770.700S Sat Aug 14 08:07:29 2021 GINC-FLEROVIO PAULAPLA 14-Aug-2021 0 Single Point triadimefon CONF19water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1318.3776112 RMSD=7.152e-09 Dipole=-1.3011508,-1.1444366,1.18709 Quadrupole=-1.8346639,-0.451472,2.286136,12.8264397,-5.880521,-3.7835376 PG=C01 [X(C14H16Cl1N3O2)] 0 5.3646840487 -1.8802021207 0.3824554864 0 0.2916913952 1.0905111906 -0.2679871778 0 -1.0620008219 -0.7809342667 -1.6268707207 0 -1.8353191551 1.8125443345 0.1524791342 0 -2.0684681285 2.631559463 1.2183174233 0 -3.191523086 3.3520618664 -0.609848993 0 -2.6734212364 -1.3528786554 0.0782962478 0 -1.552632035 -0.52568025 -0.5476922525 0 -0.9545499237 0.6717540674 0.2596245926 0 -1.9821251921 -2.34511996 1.0492967312 0 -3.6833278321 -0.4965732975 0.8658026318 0 -3.3994092414 -2.1328450778 -1.0269283054 0 1.428111429 0.3302094239 -0.064869402 0 -2.5129931963 2.262874184 -0.9244089389 0 2.5619305376 0.7796302385 -0.7461412176 0 1.4980612127 -0.7948471412 0.7549054284 0 -2.8850878388 3.5315295165 0.7095864522 0 3.769544105 0.1073617856 -0.6099741257 0 2.7110792994 -1.4723916545 0.890955831 0 3.8309725749 -1.0170013351 0.2101023571 0 -0.8847228135 0.4238011983 1.3193567278 0 -2.7460134359 -3.0076008986 1.4646347485 0 -1.2387005389 -2.9547146305 0.5303886159 0 -1.4967527877 -1.8262520718 1.8789978054 0 -4.4436238192 -1.1603344697 1.284778392 0 -4.184479161 0.2285340522 0.2202846247 0 -3.2192866152 0.0364318274 1.6975521325 0 -4.1880936507 -2.7412432632 -0.5779654432 0 -2.7177328798 -2.7952893794 -1.5632318542 0 -3.8583723895 -1.4519756158 -1.7487985331 0 -2.4804343934 1.7766242438 -1.886840861 0 2.4874584388 1.6546790679 -1.3800077615 0 0.6384799441 -1.1658575498 1.2932979575 0 -3.2752532721 4.3436963785 1.3025188045 0 4.6486606087 0.454412475 -1.1375397252 0 2.7682266988 -2.347893251 1.5249756893