Gaussian 16 GINC-FLEROVIO PAULAPLA Optimization triadimefon CONF11 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-2612066/Gau-10058.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2612066/" chk=/home/paulapla/almacen/ADAMA/censo_results/triadimefon/water/CONF11/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 CONF11 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 1.7326 1.3968 1.3625 1.2044 1.3396 1.4348 1.34 1.3053 1.3066 1.3499 1.5212 1.5294 1.5385 1.5306 1.5496 1.0918 1.0921 1.0907 1.0903 1.0908 1.0907 1.0909 1.0914 1.089 1.0903 1.3895 1.3911 1.0794 1.3884 1.0824 1.3827 1.0823 1.0785 1.3824 1.0812 1.3878 1.0812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 118.3254 121.8466 109.9872 128.153 102.0732 102.4196 112.6118 107.5529 108.3773 109.5741 109.3816 109.279 122.8335 117.789 119.3473 106.9892 110.9567 111.9831 108.6169 106.4448 111.5832 112.2684 113.1457 109.0709 108.3142 106.996 106.7225 108.9278 111.7877 112.6806 107.7436 107.073 108.407 111.6488 112.3018 109.327 108.1822 107.5367 107.6547 124.2596 115.8292 119.9061 110.0267 123.7374 126.2331 119.8597 122.717 117.42 120.1875 119.9643 119.8479 115.4911 121.3469 123.1618 119.8506 119.2215 120.9278 119.6299 119.6087 120.7606 119.7508 119.6863 120.5628 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 173.7246 -67.9508 57.4577 -10.4605 170.3634 -178.7984 -0.0202 -117.0925 123.0693 2.7944 64.3676 -55.4706 -175.7455 0.3199 179.7509 179.0001 -1.5689 -0.2875 179.8699 -0.4541 -179.8675 0.4754 -179.6853 155.2595 -26.7834 -83.9172 94.0399 34.1162 -147.9266 -58.6721 64.3062 -177.0815 -178.331 -55.3527 63.2596 61.8962 -175.1254 -56.5131 173.0323 54.083 -68.3022 -64.252 176.7986 54.4135 55.5835 -63.3658 174.249 62.1343 -59.5787 -179.0003 -60.9833 177.3036 57.8821 179.0628 57.3497 -62.0719 -14.4892 102.8452 -140.1216 167.451 -75.2146 41.8186 -179.7424 -0.4165 -0.5979 178.728 179.647 -0.5888 0.4325 -179.8032 0.2405 -179.7142 -179.1205 0.9248 0.0907 179.773 -179.6738 0.0085 -179.6347 0.2862 0.3193 -179.7599 179.4689 -0.452 -0.2097 179.8694 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1692.0354103183 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= 1.25D-06 NBF= 544 NBsUse= 543 1.00D-06 EigRej= 8.51D-07 NBFU= 543 Berny optimization. local minimum Step number 26 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00355 0.00388 0.00474 0.00524 0.00957 0.01215 0.01714 0.02219 0.02228 0.02244 0.02262 0.02275 0.02282 0.02287 0.02290 0.02300 0.02573 0.02719 0.03257 0.03466 0.04770 0.04997 0.05197 0.05348 0.05481 0.05723 0.05765 0.05806 0.05938 0.06227 0.06971 0.07113 0.07915 0.08593 0.14648 0.15296 0.15729 0.15816 0.15964 0.15989 0.16000 0.16002 0.16010 0.16019 0.16057 0.16070 0.16127 0.16223 0.16340 0.17024 0.17589 0.19640 0.20197 0.22066 0.22973 0.23700 0.23851 0.24383 0.24967 0.25205 0.25942 0.27104 0.27765 0.28488 0.29372 0.29625 0.29808 0.31109 0.34391 0.34584 0.34666 0.34685 0.34758 0.34780 0.34834 0.34892 0.35007 0.35289 0.35589 0.35748 0.35844 0.35870 0.36122 0.36196 0.38941 0.40960 0.42550 0.43374 0.44583 0.45022 0.47774 0.47808 0.48523 0.48900 0.51090 0.52221 0.55570 0.60804 0.65003 0.73468 1.02355 -1.63952213e-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 3.34156 2.67560 2.61189 2.29093 2.57928 2.73023 2.55012 2.49001 2.49667 2.58202 2.89308 2.91685 2.92721 2.90242 2.95846 2.05810 2.06562 2.06320 2.06510 2.06572 2.06521 2.06151 2.06528 2.06325 2.06447 2.63565 2.63976 2.03828 2.63848 2.04358 2.62428 2.04672 2.03824 2.62210 2.04556 2.63240 2.04548 2.08819 2.12081 1.91528 2.24706 1.78600 1.79603 1.93058 1.90823 1.89335 1.90967 1.91510 1.90669 2.14980 2.05013 2.08323 1.85702 1.94589 1.94054 1.92010 1.86208 1.93471 1.94587 1.95906 1.89366 1.89922 1.88629 1.87714 1.88798 1.94235 1.95979 1.89042 1.88125 1.89984 1.93997 1.94467 1.90416 1.89056 1.89211 1.89103 2.17875 2.00303 2.10140 1.92060 2.14699 2.21560 2.08467 2.13494 2.06357 2.09727 2.08187 2.10405 2.00684 2.12473 2.15161 2.08845 2.08866 2.10607 2.07895 2.09795 2.10629 2.08520 2.08234 2.11564 2.87040 -1.31920 0.84943 0.01191 -3.12739 -3.13230 0.00271 -1.86275 2.31021 0.21041 1.28678 -0.82344 -2.92324 0.00063 3.14157 3.13503 -0.00721 -0.00526 3.13816 -0.00356 3.13872 0.00570 -3.13776 2.30757 -0.82625 -1.87154 1.27783 0.20628 -2.92754 -0.96395 1.17203 -3.03923 -3.06717 -0.93120 1.14073 1.12430 -3.02291 -0.95098 3.02298 0.94831 -1.18642 -1.14341 3.06510 0.93038 0.95346 -1.12122 3.02724 1.04573 -1.06474 3.13130 -1.06514 3.10757 1.02043 3.12452 1.01405 -1.07310 -0.21483 1.84112 -2.38674 2.91943 -1.30780 0.74752 -3.13509 0.01260 0.00409 -3.13140 3.13698 -0.00450 -0.00244 3.13927 -0.00306 -3.14038 3.13269 -0.00463 -0.00026 -3.14125 3.14121 0.00023 -3.13846 0.00038 -0.00118 3.13765 3.14013 0.00129 -0.00207 -3.14091 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 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-0.00017 -0.00014 0.00004 0.00001 -0.00004 -0.00004 -0.00004 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00005 -0.00006 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00010 -0.00012 -0.00008 -0.00011 -0.00009 -0.00012 -0.00002 -0.00000 -0.00001 -0.00004 -0.00003 -0.00003 -0.00003 -0.00001 -0.00002 0.00004 0.00004 0.00003 0.00006 0.00006 0.00005 0.00005 0.00005 0.00004 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00009 -0.00011 -0.00011 -0.00007 -0.00008 -0.00009 0.00003 0.00002 -0.00000 -0.00001 -0.00004 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 3.34156 2.67560 2.61189 2.29092 2.57928 2.73024 2.55012 2.49000 2.49667 2.58202 2.89307 2.91684 2.92722 2.90241 2.95845 2.05810 2.06562 2.06320 2.06510 2.06572 2.06521 2.06151 2.06528 2.06325 2.06447 2.63564 2.63976 2.03828 2.63848 2.04357 2.62428 2.04672 2.03824 2.62210 2.04556 2.63240 2.04548 2.08821 2.12080 1.91527 2.24709 1.78601 1.79604 1.93059 1.90824 1.89334 1.90967 1.91510 1.90669 2.14980 2.05014 2.08322 1.85700 1.94590 1.94055 1.92010 1.86208 1.93471 1.94587 1.95908 1.89365 1.89922 1.88628 1.87713 1.88798 1.94236 1.95979 1.89041 1.88125 1.89984 1.93997 1.94467 1.90417 1.89055 1.89210 1.89103 2.17875 2.00303 2.10140 1.92060 2.14699 2.21559 2.08467 2.13494 2.06357 2.09727 2.08187 2.10404 2.00684 2.12473 2.15162 2.08845 2.08866 2.10608 2.07895 2.09795 2.10629 2.08520 2.08234 2.11564 2.87052 -1.31909 0.84956 0.01174 -3.12753 -3.13226 0.00272 -1.86279 2.31017 0.21037 1.28679 -0.82343 -2.92323 0.00061 3.14156 3.13498 -0.00727 -0.00526 3.13814 -0.00354 3.13873 0.00569 -3.13774 2.30747 -0.82637 -1.87162 1.27772 0.20619 -2.92766 -0.96397 1.17202 -3.03923 -3.06722 -0.93122 1.14071 1.12427 -3.02292 -0.95099 3.02302 0.94835 -1.18639 -1.14335 3.06517 0.93043 0.95351 -1.12117 3.02729 1.04571 -1.06476 3.13128 -1.06517 3.10755 1.02040 3.12450 1.01403 -1.07312 -0.21492 1.84102 -2.38685 2.91936 -1.30789 0.74744 -3.13506 0.01262 0.00409 -3.13141 3.13694 -0.00453 -0.00245 3.13927 -0.00305 -3.14038 3.13270 -0.00462 -0.00025 -3.14124 3.14121 0.00022 -3.13846 0.00037 -0.00118 3.13766 3.14013 0.00129 -0.00207 -3.14091 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000446 0.000135 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.041526e-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 1.7683 1.4159 1.3822 1.2123 1.3649 1.4448 1.3495 1.3177 1.3212 1.3663 1.5309 1.5435 1.549 1.5359 1.5655 1.0891 1.0931 1.0918 1.0928 1.0931 1.0929 1.0909 1.0929 1.0918 1.0925 1.3947 1.3969 1.0786 1.3962 1.0814 1.3887 1.0831 1.0786 1.3876 1.0825 1.393 1.0824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 119.6445 121.5137 109.7377 128.7473 102.3304 102.9052 110.6138 109.3337 108.4809 109.4159 109.7271 109.2455 123.1743 117.4641 119.3602 106.3995 111.4914 111.1848 110.0136 106.6893 110.8507 111.4901 112.2457 108.4987 108.8174 108.0762 107.552 108.1733 111.2883 112.2879 108.3128 107.7879 108.8526 111.152 111.4214 109.1005 108.3211 108.4097 108.3481 124.8333 114.7653 120.4013 110.042 123.0134 126.9446 119.4425 122.3229 118.2337 120.1647 119.2823 120.5529 114.9837 121.7378 123.2784 119.6592 119.6712 120.6691 119.1148 120.2036 120.6815 119.4734 119.3093 121.217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 164.4619 -75.5848 48.6688 0.6826 -179.1864 -179.4677 0.1554 -106.7279 132.3655 12.0559 73.727 -47.1797 -167.4893 0.036 179.9987 179.624 -0.4132 -0.3015 179.8035 -0.2038 179.8353 0.3267 -179.7802 132.214 -47.3408 -107.2311 73.2141 11.819 -167.7357 -55.2302 67.1521 -174.135 -175.7361 -53.3538 65.3591 64.4178 -173.1999 -54.487 173.2042 54.334 -67.9767 -65.5124 175.6175 53.3068 54.629 -64.2412 173.4481 59.9162 -61.0049 179.4104 -61.0281 178.0509 58.4662 179.0218 58.1007 -61.484 -12.3089 105.4885 -136.7502 167.2711 -74.9315 42.8298 -179.6274 0.7218 0.2346 -179.4162 179.7355 -0.2578 -0.1397 179.867 -0.1752 -179.9303 179.4898 -0.2653 -0.0149 -179.9801 179.9783 0.0131 -179.8204 0.0218 -0.0678 179.7744 179.9163 0.0739 -0.1187 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0417033848 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 5.860483 0.000000 6.486732 2.638382 0.000000 8.019163 2.276161 3.198203 0.000000 8.865929 3.311377 4.437673 1.339575 0.000000 9.956430 4.100453 4.692922 2.168399 2.245586 0.000000 7.805191 3.827157 2.398210 3.204208 3.880991 4.710913 0.000000 6.831467 2.429118 1.204353 2.424741 3.496433 4.175815 1.521248 0.000000 6.698569 1.396819 2.364703 1.434790 2.425153 3.563546 2.650667 1.549582 0.000000 8.014940 4.239287 3.639053 3.468352 3.663244 5.113237 1.529402 2.538180 2.939823 0.000000 9.190215 4.632203 3.133920 3.350745 3.896109 4.127454 1.538499 2.468372 3.433458 2.506525 0.000000 7.638496 4.787702 2.785435 4.635742 5.396833 6.124945 1.530597 2.474893 3.859392 2.497097 2.502935 0.000000 4.500885 1.362527 2.973122 3.557714 4.509392 5.459449 4.333606 2.996106 2.369313 4.686221 5.430398 4.944175 0.000000 8.768086 2.968156 3.432780 1.340037 2.194837 1.306554 3.823479 3.019163 2.495963 4.437021 3.521091 5.160669 4.299984 0.000000 3.992444 2.432826 3.289480 4.211208 5.009846 6.305025 4.120559 3.136403 2.817000 4.228763 5.479240 4.473803 1.389473 5.163894 0.000000 3.988724 2.333095 3.848066 4.599570 5.582696 6.237615 5.592018 4.173774 3.611043 6.061081 6.605307 6.086524 1.391118 5.098513 2.406922 0.000000 9.941966 4.177775 5.109528 2.056653 1.305330 1.349862 4.662886 4.315826 3.441066 4.645012 4.262854 6.178311 5.486193 2.070708 6.150754 6.419198 0.000000 2.699994 3.679656 4.322632 5.592031 6.377908 7.664078 5.253612 4.367768 4.201391 5.343060 6.678479 5.301031 2.404048 6.502208 1.388447 2.774364 7.525919 0.000000 2.703608 3.612004 4.761127 5.886293 6.832646 7.604568 6.470642 5.161790 4.767406 6.882519 7.627256 6.717571 2.404468 6.446846 2.779176 1.382702 7.742244 2.405834 0.000000 1.732592 4.128294 4.952235 6.295093 7.166702 8.225101 6.319179 5.233356 4.996520 6.570963 7.651224 6.367552 2.768323 7.044012 2.397817 2.394836 8.220162 1.382399 1.387795 0.000000 6.660201 2.069961 3.184262 2.034072 2.452940 4.171994 2.838122 2.199494 1.091757 2.539467 3.810267 4.025869 2.677567 3.319797 2.700484 4.016620 3.695440 4.046364 5.018154 5.023606 0.000000 7.199701 4.143231 3.824429 3.906688 4.135324 5.802468 2.190371 2.812339 3.042480 1.092130 3.478052 2.782038 4.295439 5.023434 3.567341 5.666551 5.277383 4.543961 6.325025 5.847250 2.402923 0.000000 8.455393 4.117210 4.063877 2.922392 2.777679 4.441670 2.199979 2.867663 2.758033 1.090650 2.751813 3.472368 4.786516 3.967573 4.530862 6.157841 3.766985 5.756341 7.104890 6.927715 2.251470 1.769418 0.000000 8.835214 5.323323 4.481169 4.411427 4.466887 5.827202 2.148864 3.468164 4.013039 1.090337 2.753944 2.689625 5.742089 5.278521 5.191078 7.111388 5.326475 6.203763 7.878724 7.478075 3.605886 1.754345 1.750055 0.000000 9.929108 5.649594 4.068479 4.325962 4.675829 4.976846 2.155367 3.415733 4.398984 2.762616 1.090816 2.686219 6.375487 4.526972 6.270109 7.588262 5.003196 7.403835 8.546691 8.457563 4.613851 3.771805 3.105399 2.560879 0.000000 9.303691 4.789876 2.924474 3.697256 4.466988 4.202795 2.191435 2.678857 3.809854 3.470932 1.090733 2.792368 5.587895 3.519638 5.791534 6.611872 4.663046 6.944946 7.640618 7.779049 4.424675 4.341120 3.758780 3.766825 1.762037 0.000000 9.594278 4.530743 3.617539 2.782930 3.081334 3.244697 2.202558 2.807785 3.287979 2.740426 1.090869 3.473875 5.530555 2.897071 5.731772 6.706840 3.277947 7.030801 7.843003 7.976252 3.638784 3.759393 2.533987 3.078269 1.754589 1.769497 0.000000 6.760847 4.727219 2.984131 5.013212 5.785985 6.748494 2.183233 2.750649 3.971861 2.765529 3.470375 1.091423 4.588901 5.700293 3.866247 5.698050 6.720296 4.492193 6.140261 5.609234 3.992392 2.603823 3.797787 3.052611 3.706989 3.793143 4.342549 0.000000 7.787689 5.021218 2.599607 4.978926 5.904902 6.271635 2.189461 2.738516 4.271307 3.465548 2.748952 1.089007 5.179764 5.254928 4.886944 6.160218 6.550466 5.651684 6.783014 6.549355 4.671634 3.800650 4.343617 3.692939 3.003527 2.594443 3.788784 1.766041 0.000000 8.517036 5.762107 3.839439 5.354106 5.937131 6.704050 2.153174 3.425626 4.714616 2.704964 2.743192 1.090319 5.956128 5.879458 5.398894 7.138587 6.669805 6.181912 7.747073 7.316085 4.751329 3.090283 3.700469 2.437562 2.471469 3.158817 3.723346 1.759868 1.759244 0.000000 8.538810 3.016836 3.007713 2.137148 3.224584 2.130561 3.973994 2.990859 2.835405 4.895098 3.678228 5.093966 4.228270 1.079382 5.187899 4.848586 3.128255 6.441349 6.168543 6.852429 3.843102 5.445900 4.636652 5.739093 4.725389 3.369953 3.314234 5.634907 4.971647 5.898903 0.000000 4.817308 2.749971 3.267171 3.964097 4.611211 6.123827 3.423891 2.781989 2.571404 3.279001 4.862644 3.821490 2.174362 5.055817 1.082364 3.405542 5.824635 2.117407 3.860630 3.360760 2.163692 2.519542 3.642243 4.196644 5.546254 5.340585 5.131318 3.216831 4.437588 4.635492 5.224655 0.000000 4.841926 2.541792 4.178870 4.624704 5.624748 5.945582 6.072348 4.576604 3.926395 6.641266 6.886288 6.685961 2.147199 4.880360 3.387638 1.082273 6.274326 3.856635 2.138399 3.376391 4.496486 6.384158 6.630495 7.711106 7.926520 6.791350 6.886116 6.436515 6.667472 7.752240 4.545992 4.306817 0.000000 10.861208 5.172045 6.161263 3.096018 2.081306 2.139636 5.511878 5.318164 4.427799 5.313370 5.018598 7.033012 6.452920 3.111161 7.069566 7.380380 1.078517 8.433544 8.690791 9.152362 4.530180 5.962148 4.338397 5.870662 5.614869 5.482972 3.965746 7.595447 7.459028 7.422059 4.138789 6.691340 7.222012 0.000000 2.856676 4.561813 4.929531 6.267090 6.958949 8.396493 5.498217 4.879411 4.851417 5.422731 7.001056 5.356074 3.379102 7.258340 2.135974 3.855486 8.165779 1.081166 3.390291 2.148551 4.533129 4.499734 5.942164 6.148875 7.599733 7.350742 7.428949 4.413908 5.803499 6.107727 7.250635 2.414809 4.937755 9.034465 0.000000 2.857540 4.467441 5.605418 6.733946 7.693857 8.303466 7.463174 6.109449 5.711423 7.936890 8.558900 7.684837 3.381712 7.173441 3.860403 2.135011 8.522772 3.388427 1.081244 2.151739 6.023923 7.401768 8.140907 8.938509 9.502565 8.494865 8.762326 7.122581 7.666464 8.728744 6.817994 4.941851 2.455562 9.463345 4.289058 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5874362 0.1694457 0.1453084 0 0 0 0 0 0 0 0 0 0 0 0 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 5.914484 0.000000 6.823580 2.666649 0.000000 8.081597 2.290664 3.261848 0.000000 8.760380 3.263706 4.554743 1.364896 0.000000 10.066013 4.160594 4.803604 2.188288 2.263610 0.000000 8.116810 3.870644 2.417567 3.252861 4.068805 4.750566 0.000000 7.112373 2.465721 1.212305 2.467089 3.616948 4.231159 1.530950 0.000000 6.801636 1.415868 2.381437 1.444774 2.451901 3.596170 2.673017 1.565548 0.000000 7.885353 4.291421 3.547106 3.784462 4.208594 5.507354 1.543529 2.527886 3.058447 0.000000 9.492305 4.578118 3.372448 3.152880 3.742052 3.956745 1.549014 2.512666 3.278727 2.524191 0.000000 8.402739 4.910740 2.728862 4.640038 5.569518 5.986123 1.535894 2.488674 3.953048 2.518306 2.515315 0.000000 4.536711 1.382153 3.131356 3.585977 4.430204 5.537601 4.467241 3.136714 2.418865 4.643392 5.494719 5.286377 0.000000 8.962857 3.063144 3.502779 1.349464 2.219922 1.321183 3.786408 3.024666 2.519716 4.689505 3.322561 4.963554 4.433122 0.000000 4.033744 2.461260 3.392063 4.264554 5.003841 6.393315 4.256335 3.262573 2.880431 4.085842 5.532693 4.925747 1.394725 5.278384 0.000000 4.025059 2.340782 4.114779 4.601524 5.411840 6.298336 5.781150 4.368332 3.655247 6.035828 6.758442 6.499722 1.396903 5.253697 2.422494 0.000000 9.892415 4.176063 5.247852 2.089803 1.317655 1.366346 4.820888 4.430774 3.480233 5.191882 4.117236 6.241507 5.463763 2.102086 6.182654 6.315490 0.000000 2.732497 3.710004 4.513296 5.644668 6.336060 7.755380 5.460437 4.553791 4.274653 5.173274 6.827416 5.913546 2.410213 6.638301 1.396222 2.787971 7.528572 0.000000 2.734756 3.630298 5.076763 5.900266 6.660024 7.672882 6.714833 5.399147 4.828917 6.817682 7.850106 7.274662 2.414414 6.614635 2.800519 1.388708 7.634247 2.422670 0.000000 1.768277 4.146772 5.229400 6.322271 7.041404 8.299826 6.564400 5.460118 5.061205 6.438442 7.865178 7.006571 2.768435 7.196325 2.406676 2.398222 8.151853 1.387556 1.393008 0.000000 6.671050 2.074927 3.177965 2.043838 2.484708 4.196492 2.852190 2.202463 1.089100 2.644869 3.551058 4.212326 2.660536 3.333315 2.717376 3.976895 3.732372 4.054979 4.986442 5.001842 0.000000 6.977328 4.224458 3.575314 4.293340 4.795935 6.231602 2.193966 2.755106 3.247073 1.093081 3.489770 2.813923 4.240418 5.296757 3.405470 5.597841 5.904954 4.314440 6.192755 5.641168 2.737652 0.000000 8.042312 4.114411 4.023990 3.325774 3.432951 5.030865 2.202383 2.859946 2.821889 1.091801 2.739139 3.484231 4.589626 4.384074 4.165806 5.975018 4.480711 5.323246 6.831087 6.540839 2.163947 1.776722 0.000000 8.745982 5.374649 4.405148 4.686702 4.991704 6.192799 2.155706 3.461650 4.110862 1.092803 2.780420 2.687988 5.720871 5.487611 5.085720 7.109985 5.865171 6.075489 7.846926 7.385210 3.691265 1.769271 1.762348 0.000000 10.251054 5.611623 4.259183 4.181499 4.597931 4.830043 2.156530 3.448182 4.281400 2.778344 1.093132 2.679477 6.447116 4.346943 6.333667 7.747005 4.917042 7.565602 8.779371 8.685399 4.403045 3.791739 3.095279 2.587127 0.000000 9.833400 4.709201 3.264116 3.295156 4.073696 3.678803 2.196137 2.724678 3.593531 3.486887 1.092864 2.805124 5.726252 3.026643 5.959533 6.869387 4.198001 7.262612 8.022026 8.179136 4.139840 4.347476 3.744316 3.793146 1.772009 0.000000 9.611418 4.411802 3.873338 2.594163 2.849778 3.282553 2.207099 2.848006 3.059160 2.740784 1.090904 3.482217 5.443886 2.894058 5.582338 6.699592 3.189562 6.930300 7.854624 7.939132 3.203087 3.748239 2.502323 3.096185 1.764544 1.776207 0.000000 7.601483 4.910374 2.752535 5.119771 6.094790 6.701912 2.182845 2.738317 4.159026 2.779202 3.480830 1.092901 4.995000 5.578790 4.436915 6.150241 6.906557 5.231611 6.744775 6.332419 4.343859 2.631755 3.813219 3.038792 3.701267 3.802714 4.346949 0.000000 8.824718 5.114106 2.633763 4.821166 5.880425 5.890948 2.185397 2.750775 4.291489 3.482269 2.753190 1.091824 5.595831 4.855113 5.449802 6.688529 6.380167 6.450350 7.523325 7.405610 4.784750 3.822432 4.345437 3.697106 2.995451 2.598315 3.791721 1.771071 0.000000 9.237909 5.869047 3.809613 5.363889 6.128667 6.577124 2.156522 3.439448 4.792206 2.727100 2.746267 1.092472 6.253393 5.691543 5.788304 7.510724 6.755078 6.732084 8.257653 7.901417 4.906281 3.140337 3.707449 2.437764 2.453620 3.166933 3.721191 1.772585 1.771025 0.000000 8.883650 3.176508 3.029578 2.137877 3.247032 2.149871 3.816989 2.920014 2.850089 4.980593 3.478470 4.718888 4.463035 1.078610 5.350690 5.181509 3.160227 6.657414 6.517991 7.143614 3.842319 5.515613 4.899716 5.773278 4.505908 2.914899 3.379771 5.299858 4.400181 5.533380 0.000000 4.864913 2.771248 3.211398 4.031345 4.701922 6.209963 3.467531 2.799295 2.622758 3.076560 4.801813 4.177983 2.174313 5.126150 1.081416 3.416184 5.924612 2.132479 3.881495 3.374930 2.232721 2.339143 3.218073 4.041296 5.500190 5.370550 4.882659 3.729531 4.858603 4.935379 5.274028 0.000000 4.886525 2.524791 4.435708 4.589257 5.393577 5.975783 6.232056 4.743044 3.939951 6.648715 7.020317 7.006408 2.145790 5.022834 3.397376 1.083079 6.111964 3.870956 2.151911 3.386769 4.431781 6.350415 6.524990 7.735732 8.064672 7.000056 6.901551 6.777520 7.068681 8.044072 4.908609 4.307852 0.000000 10.727591 5.149002 6.311588 3.130952 2.096373 2.155818 5.714255 5.451396 4.468431 5.941425 4.899466 7.150511 6.389267 3.141838 7.076208 7.203706 1.078591 8.393254 8.497208 9.013045 4.573726 6.690061 5.130862 6.519485 5.564939 5.029414 3.891327 7.848476 7.324396 7.573194 4.171064 6.797294 6.975702 0.000000 2.874836 4.601151 5.087282 6.340694 6.968584 8.502262 5.709403 5.055775 4.936566 5.215007 7.152560 6.026370 3.390668 7.392417 2.148832 3.870433 8.209709 1.082465 3.404251 2.151581 4.569576 4.226391 5.447144 5.983470 7.767901 7.686381 7.310117 5.242283 6.675279 6.722116 7.435514 2.443685 4.953409 9.047366 0.000000 2.876589 4.488033 5.957711 6.742098 7.486101 8.369775 7.727955 6.364883 5.773713 7.886660 8.821732 8.258340 3.396691 7.356266 3.882939 2.147686 8.381961 3.403447 1.082421 2.156591 5.985942 7.272769 7.886765 8.920828 9.776219 8.928138 8.815385 7.724366 8.438096 9.262664 7.214999 4.963864 2.483814 9.218605 4.298774 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5571143 0.1646044 0.1400068 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= 558 558 558 558 558 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 1672.0737676777 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 -0.0412375361 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 1669.5246087918 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 -0.0407347786 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 1677.0869467171 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 -0.0415928549 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 1673.1443812339 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 -0.0412472518 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 1672.9757188405 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 -0.0412947434 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 1671.5471501049 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 -0.0411627404 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 1671.9031073464 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 -0.0412275885 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 1671.6108202904 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 -0.0411785532 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 1671.5304235802 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 -0.0411734276 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 1671.2995044644 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 -0.0411596570 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 1671.3088909653 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 -0.0411764880 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 1671.2611844186 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 -0.0411838808 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 1671.1474473202 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 -0.0412017175 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 1670.8449292854 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 -0.0412132963 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 1671.0565435583 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 -0.0411865252 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 1669.6901447588 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 -0.0412025563 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 1667.6095700886 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 -0.0409036535 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 1670.7111331699 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 -0.0412022892 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 1668.8880400357 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 -0.0410430221 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 1670.2875837853 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 -0.0411666230 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 1670.6789167913 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 -0.0411843743 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 1670.6776563965 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 -0.0412002530 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 1670.6626549461 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 -0.0411950579 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 1670.6550256959 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 -0.0411948879 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 1670.6803775022 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 -0.0411974797 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= 1.19D-06 NBF= 544 NBsUse= 543 1.00D-06 EigRej= 8.13D-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 -1317.79215873569 -1317.98310982440 -0.190951088711 -1318.26064422319 -0.277534398794 -1318.29612325575 -0.035479032555 -1318.30864391359 -0.012520657841 -1318.30898637781 -0.000342464227 -1318.30902540576 -0.000039027942 -1318.30902913269 -0.000003726939 -1318.30902929119 -0.000000158499 -1318.30902931763 -0.000000026441 -1318.30902931878 -0.000000001149 -1318.30902931923 -0.000000000452 -1318.30902931915 0.000000000080 -1318.30902931924 -0.000000000089 -1318.30902932 14 1.314203846979e+03 -6.475689764275e+03 2.151175507982e+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. 6.79828407e-01 1.33173945e+00 1.01910615e+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 0.012983651 -0.008248298 0.001769420 0.001094141 0.010919064 -0.006822905 0.004200468 -0.005953716 -0.012052316 0.006502067 -0.007321094 -0.004449826 0.001252014 0.002713410 0.017124535 -0.009199240 0.008793347 -0.008755665 -0.000163301 -0.000866834 0.001791675 -0.004516028 0.000481553 0.007310387 -0.004251826 -0.003395825 0.009031530 -0.000636512 0.001174587 0.006709715 -0.005772462 0.002426173 -0.002779640 0.000157532 -0.006026322 -0.000301975 0.007725205 -0.003906205 0.001844219 0.004060756 -0.007738258 -0.013179104 -0.003677364 -0.001752900 0.005321611 0.000291045 0.003201495 -0.003764304 -0.010188851 0.012883543 0.006367552 -0.000450777 -0.003047218 0.003541973 0.003701600 0.001510884 -0.003595757 -0.006583465 0.004382401 -0.001081448 0.000505212 -0.000134520 -0.001986246 0.001873245 -0.000262632 -0.001029835 -0.000026675 0.001040199 -0.001197660 -0.001806867 -0.001313966 -0.000066848 -0.000760938 -0.001509745 0.001392901 0.001280874 -0.000409481 -0.001400403 0.001488578 0.001659701 0.000292526 0.001931326 0.000806198 0.000345685 0.000211695 0.000884272 -0.001974461 -0.001732088 -0.000053083 0.001054903 0.000811288 -0.001086014 0.001517335 -0.000694655 0.000234543 -0.001178185 -0.001380480 0.000715671 -0.000135371 -0.000251693 0.000383584 0.000027734 0.000800257 -0.000898647 0.000597107 0.001222268 -0.000285868 -0.000288860 0.017124535 0.004771904 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1318.31309248698 -1318.31309335604 -0.000000869062 -1318.31309336097 -0.000000004928 -1318.31309336309 -0.000000002125 -1318.31309336377 -0.000000000676 -1318.31309336386 -0.000000000096 -1318.31309336376 0.000000000101 -1318.31309336386 -0.000000000094 -1318.31309336 8 1.313596981312e+03 -6.432491888589e+03 2.129934666130e+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) PT160167.300S Sat Aug 14 03:48:33 2021 8.93180992e-01 1.39431096e+00 1.09372350e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1318.3130934 2.061E-9 4.704E-6 -1.3915279,-2.3040242,3.6955521,10.8357184,-8.6026803,-2.9655661 C01 [X(C14H16Cl1N3O2)] -1.2296333 -0.7234052 1.3794177 0.000000075 -0.000004077 0.000005002 0.000002947 0.000008206 0.000010268 0.000002027 0.000004112 -0.000003047 0.000002367 0.000000350 -0.000003662 -0.000001961 0.000003507 0.000005499 0.000004993 0.000003388 0.000004049 0.000002685 0.000000487 -0.000001816 0.000003118 -0.000002197 -0.000001663 -0.000001320 -0.000007258 0.000005865 -0.000003321 -0.000001338 -0.000010815 -0.000003110 -0.000000855 -0.000006851 0.000000002 0.000004665 -0.000008664 0.000000234 -0.000004549 0.000001631 0.000000834 0.000008581 0.000003343 -0.000003994 0.000000860 0.000001744 0.000001603 0.000001157 0.000005307 0.000001122 0.000000817 0.000011596 0.000002260 -0.000005045 0.000002561 0.000001313 0.000001931 0.000007329 -0.000002707 -0.000001918 0.000005606 -0.000002057 -0.000002045 0.000000546 -0.000003443 -0.000006421 -0.000005894 -0.000002440 -0.000006843 0.000000238 -0.000004755 -0.000005860 -0.000006949 -0.000001686 -0.000000721 -0.000007815 0.000000627 0.000003179 -0.000003690 -0.000000142 0.000001266 -0.000001688 -0.000001156 -0.000000990 -0.000010790 0.000000801 0.000003333 -0.000012282 -0.000001353 -0.000001802 -0.000012020 0.000004367 0.000007516 0.000001702 -0.000000786 -0.000003002 -0.000001003 0.000003426 0.000004217 0.000008639 0.000000794 0.000000582 0.000008853 -0.000003148 -0.000005890 0.000000213 0.000001785 0.000002659 0.000008659 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 CONF11 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 CONF11 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/CONF11/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 1.7683 1.4159 1.3822 1.2123 1.3649 1.4448 1.3495 1.3177 1.3212 1.3663 1.5309 1.5435 1.549 1.5359 1.5655 1.0891 1.0931 1.0918 1.0928 1.0931 1.0929 1.0909 1.0929 1.0918 1.0925 1.3947 1.3969 1.0786 1.3962 1.0814 1.3887 1.0831 1.0786 1.3876 1.0825 1.393 1.0824 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 19 119.6445 121.5137 109.7377 128.7473 102.3304 102.9052 110.6138 109.3337 108.4809 109.4159 109.7271 109.2455 123.1743 117.4641 119.3602 106.3995 111.4914 111.1848 110.0136 106.6893 110.8507 111.4901 112.2457 108.4987 108.8174 108.0762 107.552 108.1733 111.2883 112.2879 108.3128 107.7879 108.8526 111.152 111.4214 109.1005 108.3211 108.4097 108.3481 124.8333 114.7653 120.4013 110.042 123.0134 126.9446 119.4425 122.3229 118.2337 120.1647 119.2823 120.5529 114.9837 121.7378 123.2784 119.6592 119.6712 120.6691 119.1148 120.2036 120.6815 119.4734 119.3093 121.217 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 18 164.4619 -75.5848 48.6688 0.6826 -179.1864 -179.4677 0.1554 -106.7279 132.3655 12.0559 73.727 -47.1797 -167.4893 0.036 179.9987 179.624 -0.4132 -0.3015 179.8035 -0.2038 179.8353 0.3267 -179.7802 132.214 -47.3408 -107.2311 73.2141 11.819 -167.7357 -55.2302 67.1521 -174.135 -175.7361 -53.3538 65.3591 64.4178 -173.1999 -54.487 173.2042 54.334 -67.9767 -65.5124 175.6175 53.3068 54.629 -64.2412 173.4481 59.9162 -61.0049 179.4104 -61.0281 178.0509 58.4662 179.0218 58.1007 -61.484 -12.3089 105.4885 -136.7502 167.2711 -74.9315 42.8298 -179.6274 0.7218 0.2346 -179.4162 179.7355 -0.2578 -0.1397 179.867 -0.1752 -179.9303 179.4898 -0.2653 -0.0149 -179.9801 179.9783 0.0131 -179.8204 0.0218 -0.0678 179.7744 179.9163 0.0739 -0.1187 -179.9611 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00126 0.00296 0.00355 0.00388 0.00455 0.00462 0.00724 0.01135 0.01538 0.01745 0.01802 0.02055 0.02392 0.02441 0.02670 0.02735 0.02891 0.03005 0.03392 0.03719 0.03967 0.04336 0.04438 0.04462 0.04546 0.04651 0.04700 0.05017 0.05177 0.05626 0.05726 0.06592 0.07202 0.07785 0.07919 0.10985 0.11322 0.11515 0.11787 0.11907 0.11931 0.12129 0.12353 0.12585 0.13285 0.13685 0.14431 0.14597 0.14685 0.15301 0.15581 0.16093 0.17071 0.17233 0.17582 0.18204 0.18538 0.19355 0.20448 0.21371 0.22250 0.22658 0.24241 0.24838 0.25045 0.27043 0.27605 0.28643 0.30437 0.30974 0.32988 0.33319 0.33373 0.33405 0.33495 0.33546 0.33703 0.33864 0.34117 0.34329 0.34420 0.34692 0.35412 0.36048 0.36137 0.36251 0.36303 0.37233 0.37521 0.39489 0.39816 0.40181 0.41547 0.42175 0.42887 0.46298 0.46838 0.49468 0.50706 0.55257 0.64262 0.81194 Angle between quadratic step and forces= 68.58 degrees. 1 2 0.00044088 0.00000020 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 3.34156 2.67560 2.61189 2.29093 2.57928 2.73023 2.55012 2.49001 2.49667 2.58202 2.89308 2.91685 2.92721 2.90242 2.95846 2.05810 2.06562 2.06320 2.06510 2.06572 2.06521 2.06151 2.06528 2.06325 2.06447 2.63565 2.63976 2.03828 2.63848 2.04358 2.62428 2.04672 2.03824 2.62210 2.04556 2.63240 2.04548 2.08819 2.12081 1.91528 2.24706 1.78600 1.79603 1.93058 1.90823 1.89335 1.90967 1.91510 1.90669 2.14980 2.05013 2.08323 1.85702 1.94589 1.94054 1.92010 1.86208 1.93471 1.94587 1.95906 1.89366 1.89922 1.88629 1.87714 1.88798 1.94235 1.95979 1.89042 1.88125 1.89984 1.93997 1.94467 1.90416 1.89056 1.89211 1.89103 2.17875 2.00303 2.10140 1.92060 2.14699 2.21560 2.08467 2.13494 2.06357 2.09727 2.08187 2.10405 2.00684 2.12473 2.15161 2.08845 2.08866 2.10607 2.07895 2.09795 2.10629 2.08520 2.08234 2.11564 2.87040 -1.31920 0.84943 0.01191 -3.12739 -3.13230 0.00271 -1.86275 2.31021 0.21041 1.28678 -0.82344 -2.92324 0.00063 3.14157 3.13503 -0.00721 -0.00526 3.13816 -0.00356 3.13872 0.00570 -3.13776 2.30757 -0.82625 -1.87154 1.27783 0.20628 -2.92754 -0.96395 1.17203 -3.03923 -3.06717 -0.93120 1.14073 1.12430 -3.02291 -0.95098 3.02298 0.94831 -1.18642 -1.14341 3.06510 0.93038 0.95346 -1.12122 3.02724 1.04573 -1.06474 3.13130 -1.06514 3.10757 1.02043 3.12452 1.01405 -1.07310 -0.21483 1.84112 -2.38674 2.91943 -1.30780 0.74752 -3.13509 0.01260 0.00409 -3.13140 3.13698 -0.00450 -0.00244 3.13927 -0.00306 -3.14038 3.13269 -0.00463 -0.00026 -3.14125 3.14121 0.00023 -3.13846 0.00038 -0.00118 3.13765 3.14013 0.00129 -0.00207 -3.14091 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 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2.08467 2.13492 2.06357 2.09727 2.08188 2.10404 2.00684 2.12473 2.15161 2.08844 2.08866 2.10608 2.07895 2.09794 2.10629 2.08520 2.08234 2.11564 2.87102 -1.31858 0.85009 0.01100 -3.12819 -3.13221 0.00271 -1.86291 2.31004 0.21024 1.28673 -0.82350 -2.92330 0.00064 3.14156 3.13494 -0.00732 -0.00527 3.13817 -0.00357 3.13872 0.00571 -3.13776 2.30742 -0.82643 -1.87166 1.27768 0.20615 -2.92770 -0.96398 1.17202 -3.03923 -3.06724 -0.93124 1.14069 1.12425 -3.02294 -0.95100 3.02303 0.94836 -1.18637 -1.14333 3.06518 0.93045 0.95351 -1.12116 3.02730 1.04571 -1.06475 3.13128 -1.06515 3.10757 1.02042 3.12451 1.01405 -1.07310 -0.21492 1.84101 -2.38687 2.91937 -1.30789 0.74742 -3.13498 0.01271 0.00408 -3.13141 3.13685 -0.00461 -0.00246 3.13927 -0.00303 -3.14036 3.13271 -0.00463 -0.00023 -3.14124 3.14123 0.00022 -3.13848 0.00036 -0.00119 3.13765 3.14012 0.00128 -0.00206 -3.14090 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.001806 0.000441 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.144187e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 564 A 544 A 544 865 564 77 77 1670.6803775022 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 -0.0411974797 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.914484 0.000000 6.823580 2.666649 0.000000 8.081597 2.290664 3.261848 0.000000 8.760380 3.263706 4.554743 1.364896 0.000000 10.066013 4.160594 4.803604 2.188288 2.263610 0.000000 8.116810 3.870644 2.417567 3.252861 4.068805 4.750566 0.000000 7.112373 2.465721 1.212305 2.467089 3.616948 4.231159 1.530950 0.000000 6.801636 1.415868 2.381437 1.444774 2.451901 3.596170 2.673017 1.565548 0.000000 7.885353 4.291421 3.547106 3.784462 4.208594 5.507354 1.543529 2.527886 3.058447 0.000000 9.492305 4.578118 3.372448 3.152880 3.742052 3.956745 1.549014 2.512666 3.278727 2.524191 0.000000 8.402739 4.910740 2.728862 4.640038 5.569518 5.986123 1.535894 2.488674 3.953048 2.518306 2.515315 0.000000 4.536711 1.382153 3.131356 3.585977 4.430204 5.537601 4.467241 3.136714 2.418865 4.643392 5.494719 5.286377 0.000000 8.962857 3.063144 3.502779 1.349464 2.219922 1.321183 3.786408 3.024666 2.519716 4.689505 3.322561 4.963554 4.433122 0.000000 4.033744 2.461260 3.392063 4.264554 5.003841 6.393315 4.256335 3.262573 2.880431 4.085842 5.532693 4.925747 1.394725 5.278384 0.000000 4.025059 2.340782 4.114779 4.601524 5.411840 6.298336 5.781150 4.368332 3.655247 6.035828 6.758442 6.499722 1.396903 5.253697 2.422494 0.000000 9.892415 4.176063 5.247852 2.089803 1.317655 1.366346 4.820888 4.430774 3.480233 5.191882 4.117236 6.241507 5.463763 2.102086 6.182654 6.315490 0.000000 2.732497 3.710004 4.513296 5.644668 6.336060 7.755380 5.460437 4.553791 4.274653 5.173274 6.827416 5.913546 2.410213 6.638301 1.396222 2.787971 7.528572 0.000000 2.734756 3.630298 5.076763 5.900266 6.660024 7.672882 6.714833 5.399147 4.828917 6.817682 7.850106 7.274662 2.414414 6.614635 2.800519 1.388708 7.634247 2.422670 0.000000 1.768277 4.146772 5.229400 6.322271 7.041404 8.299826 6.564400 5.460118 5.061205 6.438442 7.865178 7.006571 2.768435 7.196325 2.406676 2.398222 8.151853 1.387556 1.393008 0.000000 6.671050 2.074927 3.177965 2.043838 2.484708 4.196492 2.852190 2.202463 1.089100 2.644869 3.551058 4.212326 2.660536 3.333315 2.717376 3.976895 3.732372 4.054979 4.986442 5.001842 0.000000 6.977328 4.224458 3.575314 4.293340 4.795935 6.231602 2.193966 2.755106 3.247073 1.093081 3.489770 2.813923 4.240418 5.296757 3.405470 5.597841 5.904954 4.314440 6.192755 5.641168 2.737652 0.000000 8.042312 4.114411 4.023990 3.325774 3.432951 5.030865 2.202383 2.859946 2.821889 1.091801 2.739139 3.484231 4.589626 4.384074 4.165806 5.975018 4.480711 5.323246 6.831087 6.540839 2.163947 1.776722 0.000000 8.745982 5.374649 4.405148 4.686702 4.991704 6.192799 2.155706 3.461650 4.110862 1.092803 2.780420 2.687988 5.720871 5.487611 5.085720 7.109985 5.865171 6.075489 7.846926 7.385210 3.691265 1.769271 1.762348 0.000000 10.251054 5.611623 4.259183 4.181499 4.597931 4.830043 2.156530 3.448182 4.281400 2.778344 1.093132 2.679477 6.447116 4.346943 6.333667 7.747005 4.917042 7.565602 8.779371 8.685399 4.403045 3.791739 3.095279 2.587127 0.000000 9.833400 4.709201 3.264116 3.295156 4.073696 3.678803 2.196137 2.724678 3.593531 3.486887 1.092864 2.805124 5.726252 3.026643 5.959533 6.869387 4.198001 7.262612 8.022026 8.179136 4.139840 4.347476 3.744316 3.793146 1.772009 0.000000 9.611418 4.411802 3.873338 2.594163 2.849778 3.282553 2.207099 2.848006 3.059160 2.740784 1.090904 3.482217 5.443886 2.894058 5.582338 6.699592 3.189562 6.930300 7.854624 7.939132 3.203087 3.748239 2.502323 3.096185 1.764544 1.776207 0.000000 7.601483 4.910374 2.752535 5.119771 6.094790 6.701912 2.182845 2.738317 4.159026 2.779202 3.480830 1.092901 4.995000 5.578790 4.436915 6.150241 6.906557 5.231611 6.744775 6.332419 4.343859 2.631755 3.813219 3.038792 3.701267 3.802714 4.346949 0.000000 8.824718 5.114106 2.633763 4.821166 5.880425 5.890948 2.185397 2.750775 4.291489 3.482269 2.753190 1.091824 5.595831 4.855113 5.449802 6.688529 6.380167 6.450350 7.523325 7.405610 4.784750 3.822432 4.345437 3.697106 2.995451 2.598315 3.791721 1.771071 0.000000 9.237909 5.869047 3.809613 5.363889 6.128667 6.577124 2.156522 3.439448 4.792206 2.727100 2.746267 1.092472 6.253393 5.691543 5.788304 7.510724 6.755078 6.732084 8.257653 7.901417 4.906281 3.140337 3.707449 2.437764 2.453620 3.166933 3.721191 1.772585 1.771025 0.000000 8.883650 3.176508 3.029578 2.137877 3.247032 2.149871 3.816989 2.920014 2.850089 4.980593 3.478470 4.718888 4.463035 1.078610 5.350690 5.181509 3.160227 6.657414 6.517991 7.143614 3.842319 5.515613 4.899716 5.773278 4.505908 2.914899 3.379771 5.299858 4.400181 5.533380 0.000000 4.864913 2.771248 3.211398 4.031345 4.701922 6.209963 3.467531 2.799295 2.622758 3.076560 4.801813 4.177983 2.174313 5.126150 1.081416 3.416184 5.924612 2.132479 3.881495 3.374930 2.232721 2.339143 3.218073 4.041296 5.500190 5.370550 4.882659 3.729531 4.858603 4.935379 5.274028 0.000000 4.886525 2.524791 4.435708 4.589257 5.393577 5.975783 6.232056 4.743044 3.939951 6.648715 7.020317 7.006408 2.145790 5.022834 3.397376 1.083079 6.111964 3.870956 2.151911 3.386769 4.431781 6.350415 6.524990 7.735732 8.064672 7.000056 6.901551 6.777520 7.068681 8.044072 4.908609 4.307852 0.000000 10.727591 5.149002 6.311588 3.130952 2.096373 2.155818 5.714255 5.451396 4.468431 5.941425 4.899466 7.150511 6.389267 3.141838 7.076208 7.203706 1.078591 8.393254 8.497208 9.013045 4.573726 6.690061 5.130862 6.519485 5.564939 5.029414 3.891327 7.848476 7.324396 7.573194 4.171064 6.797294 6.975702 0.000000 2.874836 4.601151 5.087282 6.340694 6.968584 8.502262 5.709403 5.055775 4.936566 5.215007 7.152560 6.026370 3.390668 7.392417 2.148832 3.870433 8.209709 1.082465 3.404251 2.151581 4.569576 4.226391 5.447144 5.983470 7.767901 7.686381 7.310117 5.242283 6.675279 6.722116 7.435514 2.443685 4.953409 9.047366 0.000000 2.876589 4.488033 5.957711 6.742098 7.486101 8.369775 7.727955 6.364883 5.773713 7.886660 8.821732 8.258340 3.396691 7.356266 3.882939 2.147686 8.381961 3.403447 1.082421 2.156591 5.985942 7.272769 7.886765 8.920828 9.776219 8.928138 8.815385 7.724366 8.438096 9.262664 7.214999 4.963864 2.483814 9.218605 4.298774 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5571143 0.1646044 0.1400068 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= 1.19D-06 NBF= 544 NBsUse= 543 1.00D-06 EigRej= 8.13D-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 -1318.31309336390 -1318.31309336 1 1.313596981333e+03 -6.432491887763e+03 2.129934665283e+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= 2.31D+02 6.69D+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= 3.93D+01 1.39D+00. 108 vectors produced by pass 2 Test12= 3.59D-14 1.00D-09 XBig12= 2.68D-01 4.32D-02. 108 vectors produced by pass 3 Test12= 3.59D-14 1.00D-09 XBig12= 1.52D-03 3.01D-03. 108 vectors produced by pass 4 Test12= 3.59D-14 1.00D-09 XBig12= 4.66D-06 2.45D-04. 97 vectors produced by pass 5 Test12= 3.59D-14 1.00D-09 XBig12= 1.00D-08 9.88D-06. 44 vectors produced by pass 6 Test12= 3.59D-14 1.00D-09 XBig12= 1.48D-11 2.60D-07. 3 vectors produced by pass 7 Test12= 3.59D-14 1.00D-09 XBig12= 1.67D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 684 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 283.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 339.488 -23.845 262.518 6.576 20.406 249.787 346.992 -26.921 273.131 5.480 26.455 270.464 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT44249.700S Sat Aug 14 04:34:45 2021 8.93181436e-01 1.39431063e+00 1.09372332e+00 3.39488379e+02 -2.38446831e+01 2.62517634e+02 6.57611377e+00 2.04057635e+01 2.49786840e+02 -10.8402 -0.0005 -0.0000 0.0010 3.8803 13.7295 22.1266 36.0061 52.4823 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 20.2519 35.7506 52.3264 55.7095 62.2324 79.3040 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320.8202204|-42.7006889|268.5513618|-0.2214276|-23.0280802|262.4212699 0.000000080 -0.000004077 0.000005001 0.000002948 0.000008208 0.000010267 0.000002025 0.000004115 -0.000003043 0.000002371 0.000000341 -0.000003669 -0.000001962 0.000003521 0.000005512 0.000005009 0.000003377 0.000004072 0.000002692 0.000000498 -0.000001818 0.000003113 -0.000002202 -0.000001662 -0.000001316 -0.000007276 0.000005864 -0.000003319 -0.000001340 -0.000010813 -0.000003109 -0.000000854 -0.000006851 -0.000000000 0.000004661 -0.000008667 0.000000236 -0.000004532 0.000001615 0.000000810 0.000008613 0.000003337 -0.000003992 0.000000846 0.000001757 0.000001608 0.000001163 0.000005300 0.000001114 0.000000811 0.000011567 0.000002277 -0.000005050 0.000002559 0.000001292 0.000001937 0.000007329 -0.000002709 -0.000001925 0.000005615 -0.000002056 -0.000002045 0.000000548 -0.000003445 -0.000006420 -0.000005894 -0.000002439 -0.000006844 0.000000238 -0.000004755 -0.000005860 -0.000006949 -0.000001686 -0.000000721 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geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 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/CONF11/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 CONF11 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 1670.6803775022 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 -0.0411974797 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.914484 0.000000 6.823580 2.666649 0.000000 8.081597 2.290664 3.261848 0.000000 8.760380 3.263706 4.554743 1.364896 0.000000 10.066013 4.160594 4.803604 2.188288 2.263610 0.000000 8.116810 3.870644 2.417567 3.252861 4.068805 4.750566 0.000000 7.112373 2.465721 1.212305 2.467089 3.616948 4.231159 1.530950 0.000000 6.801636 1.415868 2.381437 1.444774 2.451901 3.596170 2.673017 1.565548 0.000000 7.885353 4.291421 3.547106 3.784462 4.208594 5.507354 1.543529 2.527886 3.058447 0.000000 9.492305 4.578118 3.372448 3.152880 3.742052 3.956745 1.549014 2.512666 3.278727 2.524191 0.000000 8.402739 4.910740 2.728862 4.640038 5.569518 5.986123 1.535894 2.488674 3.953048 2.518306 2.515315 0.000000 4.536711 1.382153 3.131356 3.585977 4.430204 5.537601 4.467241 3.136714 2.418865 4.643392 5.494719 5.286377 0.000000 8.962857 3.063144 3.502779 1.349464 2.219922 1.321183 3.786408 3.024666 2.519716 4.689505 3.322561 4.963554 4.433122 0.000000 4.033744 2.461260 3.392063 4.264554 5.003841 6.393315 4.256335 3.262573 2.880431 4.085842 5.532693 4.925747 1.394725 5.278384 0.000000 4.025059 2.340782 4.114779 4.601524 5.411840 6.298336 5.781150 4.368332 3.655247 6.035828 6.758442 6.499722 1.396903 5.253697 2.422494 0.000000 9.892415 4.176063 5.247852 2.089803 1.317655 1.366346 4.820888 4.430774 3.480233 5.191882 4.117236 6.241507 5.463763 2.102086 6.182654 6.315490 0.000000 2.732497 3.710004 4.513296 5.644668 6.336060 7.755380 5.460437 4.553791 4.274653 5.173274 6.827416 5.913546 2.410213 6.638301 1.396222 2.787971 7.528572 0.000000 2.734756 3.630298 5.076763 5.900266 6.660024 7.672882 6.714833 5.399147 4.828917 6.817682 7.850106 7.274662 2.414414 6.614635 2.800519 1.388708 7.634247 2.422670 0.000000 1.768277 4.146772 5.229400 6.322271 7.041404 8.299826 6.564400 5.460118 5.061205 6.438442 7.865178 7.006571 2.768435 7.196325 2.406676 2.398222 8.151853 1.387556 1.393008 0.000000 6.671050 2.074927 3.177965 2.043838 2.484708 4.196492 2.852190 2.202463 1.089100 2.644869 3.551058 4.212326 2.660536 3.333315 2.717376 3.976895 3.732372 4.054979 4.986442 5.001842 0.000000 6.977328 4.224458 3.575314 4.293340 4.795935 6.231602 2.193966 2.755106 3.247073 1.093081 3.489770 2.813923 4.240418 5.296757 3.405470 5.597841 5.904954 4.314440 6.192755 5.641168 2.737652 0.000000 8.042312 4.114411 4.023990 3.325774 3.432951 5.030865 2.202383 2.859946 2.821889 1.091801 2.739139 3.484231 4.589626 4.384074 4.165806 5.975018 4.480711 5.323246 6.831087 6.540839 2.163947 1.776722 0.000000 8.745982 5.374649 4.405148 4.686702 4.991704 6.192799 2.155706 3.461650 4.110862 1.092803 2.780420 2.687988 5.720871 5.487611 5.085720 7.109985 5.865171 6.075489 7.846926 7.385210 3.691265 1.769271 1.762348 0.000000 10.251054 5.611623 4.259183 4.181499 4.597931 4.830043 2.156530 3.448182 4.281400 2.778344 1.093132 2.679477 6.447116 4.346943 6.333667 7.747005 4.917042 7.565602 8.779371 8.685399 4.403045 3.791739 3.095279 2.587127 0.000000 9.833400 4.709201 3.264116 3.295156 4.073696 3.678803 2.196137 2.724678 3.593531 3.486887 1.092864 2.805124 5.726252 3.026643 5.959533 6.869387 4.198001 7.262612 8.022026 8.179136 4.139840 4.347476 3.744316 3.793146 1.772009 0.000000 9.611418 4.411802 3.873338 2.594163 2.849778 3.282553 2.207099 2.848006 3.059160 2.740784 1.090904 3.482217 5.443886 2.894058 5.582338 6.699592 3.189562 6.930300 7.854624 7.939132 3.203087 3.748239 2.502323 3.096185 1.764544 1.776207 0.000000 7.601483 4.910374 2.752535 5.119771 6.094790 6.701912 2.182845 2.738317 4.159026 2.779202 3.480830 1.092901 4.995000 5.578790 4.436915 6.150241 6.906557 5.231611 6.744775 6.332419 4.343859 2.631755 3.813219 3.038792 3.701267 3.802714 4.346949 0.000000 8.824718 5.114106 2.633763 4.821166 5.880425 5.890948 2.185397 2.750775 4.291489 3.482269 2.753190 1.091824 5.595831 4.855113 5.449802 6.688529 6.380167 6.450350 7.523325 7.405610 4.784750 3.822432 4.345437 3.697106 2.995451 2.598315 3.791721 1.771071 0.000000 9.237909 5.869047 3.809613 5.363889 6.128667 6.577124 2.156522 3.439448 4.792206 2.727100 2.746267 1.092472 6.253393 5.691543 5.788304 7.510724 6.755078 6.732084 8.257653 7.901417 4.906281 3.140337 3.707449 2.437764 2.453620 3.166933 3.721191 1.772585 1.771025 0.000000 8.883650 3.176508 3.029578 2.137877 3.247032 2.149871 3.816989 2.920014 2.850089 4.980593 3.478470 4.718888 4.463035 1.078610 5.350690 5.181509 3.160227 6.657414 6.517991 7.143614 3.842319 5.515613 4.899716 5.773278 4.505908 2.914899 3.379771 5.299858 4.400181 5.533380 0.000000 4.864913 2.771248 3.211398 4.031345 4.701922 6.209963 3.467531 2.799295 2.622758 3.076560 4.801813 4.177983 2.174313 5.126150 1.081416 3.416184 5.924612 2.132479 3.881495 3.374930 2.232721 2.339143 3.218073 4.041296 5.500190 5.370550 4.882659 3.729531 4.858603 4.935379 5.274028 0.000000 4.886525 2.524791 4.435708 4.589257 5.393577 5.975783 6.232056 4.743044 3.939951 6.648715 7.020317 7.006408 2.145790 5.022834 3.397376 1.083079 6.111964 3.870956 2.151911 3.386769 4.431781 6.350415 6.524990 7.735732 8.064672 7.000056 6.901551 6.777520 7.068681 8.044072 4.908609 4.307852 0.000000 10.727591 5.149002 6.311588 3.130952 2.096373 2.155818 5.714255 5.451396 4.468431 5.941425 4.899466 7.150511 6.389267 3.141838 7.076208 7.203706 1.078591 8.393254 8.497208 9.013045 4.573726 6.690061 5.130862 6.519485 5.564939 5.029414 3.891327 7.848476 7.324396 7.573194 4.171064 6.797294 6.975702 0.000000 2.874836 4.601151 5.087282 6.340694 6.968584 8.502262 5.709403 5.055775 4.936566 5.215007 7.152560 6.026370 3.390668 7.392417 2.148832 3.870433 8.209709 1.082465 3.404251 2.151581 4.569576 4.226391 5.447144 5.983470 7.767901 7.686381 7.310117 5.242283 6.675279 6.722116 7.435514 2.443685 4.953409 9.047366 0.000000 2.876589 4.488033 5.957711 6.742098 7.486101 8.369775 7.727955 6.364883 5.773713 7.886660 8.821732 8.258340 3.396691 7.356266 3.882939 2.147686 8.381961 3.403447 1.082421 2.156591 5.985942 7.272769 7.886765 8.920828 9.776219 8.928138 8.815385 7.724366 8.438096 9.262664 7.214999 4.963864 2.483814 9.218605 4.298774 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5571143 0.1646044 0.1400068 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= 1.19D-06 NBF= 544 NBsUse= 543 1.00D-06 EigRej= 8.13D-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 -1318.31309336385 -1318.31309336 1 1.313596981108e+03 -6.432491887629e+03 2.129934665374e+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. PT466.700S Sat Aug 14 04:35:17 2021 GINC-FLEROVIO PAULAPLA 14-Aug-2021 0 Wavefunction triadimefon CONF11 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1318.3130934 RMSD=2.268e-09 Dipole=-1.2296331,-0.7234054,1.379418 Quadrupole=-1.3915298,-2.3040243,3.6955541,10.8357212,-8.6026819,-2.9655637 PG=C01 [X(C14H16Cl1N3O2)] 0 5.4375671537 -1.6327325567 0.7556317574 0 0.2994419932 0.9698978556 -0.5886534089 0 -1.054995214 -1.2137195501 -1.3016261175 0 -1.8170499483 1.7812461823 -0.2580238878 0 -2.1373068089 2.7661313142 0.6310081434 0 -3.206278269 3.0810646769 -1.3392827104 0 -2.6668998736 -1.2659134325 0.4993932492 0 -1.5253710488 -0.6675720384 -0.3268677133 0 -0.9133673502 0.710464272 0.0943319212 0 -2.3363556599 -1.2065492295 2.0059447438 0 -3.9686093844 -0.4719799746 0.2261426884 0 -2.865305725 -2.7269625367 0.0693443605 0 1.4528005845 0.3099021792 -0.2084992635 0 -2.4657464108 1.990116332 -1.4227643368 0 1.530158304 -0.6329536526 0.8163403142 0 2.5925354445 0.6557669477 -0.9383768389 0 -2.9718008519 3.5122081088 -0.0641212692 0 2.7589741344 -1.2265111288 1.1115284153 0 3.8144343181 0.0640407238 -0.6462569496 0 3.8847428521 -0.8744275973 0.380779975 0 -0.7756371782 0.7598247174 1.173559917 0 -1.3827652355 -1.6933650694 2.2261740535 0 -2.3038447582 -0.1820422573 2.3819200545 0 -3.1209054277 -1.7340199956 2.5541006185 0 -4.7930292441 -0.9860497652 0.7271440173 0 -4.1900111792 -0.4288860147 -0.843191948 0 -3.922847808 0.5451165724 0.6179222507 0 -1.9574408151 -3.3129893667 0.2330102102 0 -3.1345638781 -2.7988620405 -0.986311614 0 -3.671491252 -3.1673293178 0.6606459502 0 -2.3667607986 1.337477057 -2.2757964665 0 0.6662143167 -0.9304993582 1.3947238185 0 2.5113448171 1.3885230949 -1.7318098793 0 -3.4268684778 4.3957386308 0.3549795876 0 2.8230206895 -1.9595625754 1.9054200456 0 4.6980458243 0.3318105884 -1.2112038465 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/CONF11/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 CONF11 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 1670.6803775022 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 -0.0411974797 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.914484 0.000000 6.823580 2.666649 0.000000 8.081597 2.290664 3.261848 0.000000 8.760380 3.263706 4.554743 1.364896 0.000000 10.066013 4.160594 4.803604 2.188288 2.263610 0.000000 8.116810 3.870644 2.417567 3.252861 4.068805 4.750566 0.000000 7.112373 2.465721 1.212305 2.467089 3.616948 4.231159 1.530950 0.000000 6.801636 1.415868 2.381437 1.444774 2.451901 3.596170 2.673017 1.565548 0.000000 7.885353 4.291421 3.547106 3.784462 4.208594 5.507354 1.543529 2.527886 3.058447 0.000000 9.492305 4.578118 3.372448 3.152880 3.742052 3.956745 1.549014 2.512666 3.278727 2.524191 0.000000 8.402739 4.910740 2.728862 4.640038 5.569518 5.986123 1.535894 2.488674 3.953048 2.518306 2.515315 0.000000 4.536711 1.382153 3.131356 3.585977 4.430204 5.537601 4.467241 3.136714 2.418865 4.643392 5.494719 5.286377 0.000000 8.962857 3.063144 3.502779 1.349464 2.219922 1.321183 3.786408 3.024666 2.519716 4.689505 3.322561 4.963554 4.433122 0.000000 4.033744 2.461260 3.392063 4.264554 5.003841 6.393315 4.256335 3.262573 2.880431 4.085842 5.532693 4.925747 1.394725 5.278384 0.000000 4.025059 2.340782 4.114779 4.601524 5.411840 6.298336 5.781150 4.368332 3.655247 6.035828 6.758442 6.499722 1.396903 5.253697 2.422494 0.000000 9.892415 4.176063 5.247852 2.089803 1.317655 1.366346 4.820888 4.430774 3.480233 5.191882 4.117236 6.241507 5.463763 2.102086 6.182654 6.315490 0.000000 2.732497 3.710004 4.513296 5.644668 6.336060 7.755380 5.460437 4.553791 4.274653 5.173274 6.827416 5.913546 2.410213 6.638301 1.396222 2.787971 7.528572 0.000000 2.734756 3.630298 5.076763 5.900266 6.660024 7.672882 6.714833 5.399147 4.828917 6.817682 7.850106 7.274662 2.414414 6.614635 2.800519 1.388708 7.634247 2.422670 0.000000 1.768277 4.146772 5.229400 6.322271 7.041404 8.299826 6.564400 5.460118 5.061205 6.438442 7.865178 7.006571 2.768435 7.196325 2.406676 2.398222 8.151853 1.387556 1.393008 0.000000 6.671050 2.074927 3.177965 2.043838 2.484708 4.196492 2.852190 2.202463 1.089100 2.644869 3.551058 4.212326 2.660536 3.333315 2.717376 3.976895 3.732372 4.054979 4.986442 5.001842 0.000000 6.977328 4.224458 3.575314 4.293340 4.795935 6.231602 2.193966 2.755106 3.247073 1.093081 3.489770 2.813923 4.240418 5.296757 3.405470 5.597841 5.904954 4.314440 6.192755 5.641168 2.737652 0.000000 8.042312 4.114411 4.023990 3.325774 3.432951 5.030865 2.202383 2.859946 2.821889 1.091801 2.739139 3.484231 4.589626 4.384074 4.165806 5.975018 4.480711 5.323246 6.831087 6.540839 2.163947 1.776722 0.000000 8.745982 5.374649 4.405148 4.686702 4.991704 6.192799 2.155706 3.461650 4.110862 1.092803 2.780420 2.687988 5.720871 5.487611 5.085720 7.109985 5.865171 6.075489 7.846926 7.385210 3.691265 1.769271 1.762348 0.000000 10.251054 5.611623 4.259183 4.181499 4.597931 4.830043 2.156530 3.448182 4.281400 2.778344 1.093132 2.679477 6.447116 4.346943 6.333667 7.747005 4.917042 7.565602 8.779371 8.685399 4.403045 3.791739 3.095279 2.587127 0.000000 9.833400 4.709201 3.264116 3.295156 4.073696 3.678803 2.196137 2.724678 3.593531 3.486887 1.092864 2.805124 5.726252 3.026643 5.959533 6.869387 4.198001 7.262612 8.022026 8.179136 4.139840 4.347476 3.744316 3.793146 1.772009 0.000000 9.611418 4.411802 3.873338 2.594163 2.849778 3.282553 2.207099 2.848006 3.059160 2.740784 1.090904 3.482217 5.443886 2.894058 5.582338 6.699592 3.189562 6.930300 7.854624 7.939132 3.203087 3.748239 2.502323 3.096185 1.764544 1.776207 0.000000 7.601483 4.910374 2.752535 5.119771 6.094790 6.701912 2.182845 2.738317 4.159026 2.779202 3.480830 1.092901 4.995000 5.578790 4.436915 6.150241 6.906557 5.231611 6.744775 6.332419 4.343859 2.631755 3.813219 3.038792 3.701267 3.802714 4.346949 0.000000 8.824718 5.114106 2.633763 4.821166 5.880425 5.890948 2.185397 2.750775 4.291489 3.482269 2.753190 1.091824 5.595831 4.855113 5.449802 6.688529 6.380167 6.450350 7.523325 7.405610 4.784750 3.822432 4.345437 3.697106 2.995451 2.598315 3.791721 1.771071 0.000000 9.237909 5.869047 3.809613 5.363889 6.128667 6.577124 2.156522 3.439448 4.792206 2.727100 2.746267 1.092472 6.253393 5.691543 5.788304 7.510724 6.755078 6.732084 8.257653 7.901417 4.906281 3.140337 3.707449 2.437764 2.453620 3.166933 3.721191 1.772585 1.771025 0.000000 8.883650 3.176508 3.029578 2.137877 3.247032 2.149871 3.816989 2.920014 2.850089 4.980593 3.478470 4.718888 4.463035 1.078610 5.350690 5.181509 3.160227 6.657414 6.517991 7.143614 3.842319 5.515613 4.899716 5.773278 4.505908 2.914899 3.379771 5.299858 4.400181 5.533380 0.000000 4.864913 2.771248 3.211398 4.031345 4.701922 6.209963 3.467531 2.799295 2.622758 3.076560 4.801813 4.177983 2.174313 5.126150 1.081416 3.416184 5.924612 2.132479 3.881495 3.374930 2.232721 2.339143 3.218073 4.041296 5.500190 5.370550 4.882659 3.729531 4.858603 4.935379 5.274028 0.000000 4.886525 2.524791 4.435708 4.589257 5.393577 5.975783 6.232056 4.743044 3.939951 6.648715 7.020317 7.006408 2.145790 5.022834 3.397376 1.083079 6.111964 3.870956 2.151911 3.386769 4.431781 6.350415 6.524990 7.735732 8.064672 7.000056 6.901551 6.777520 7.068681 8.044072 4.908609 4.307852 0.000000 10.727591 5.149002 6.311588 3.130952 2.096373 2.155818 5.714255 5.451396 4.468431 5.941425 4.899466 7.150511 6.389267 3.141838 7.076208 7.203706 1.078591 8.393254 8.497208 9.013045 4.573726 6.690061 5.130862 6.519485 5.564939 5.029414 3.891327 7.848476 7.324396 7.573194 4.171064 6.797294 6.975702 0.000000 2.874836 4.601151 5.087282 6.340694 6.968584 8.502262 5.709403 5.055775 4.936566 5.215007 7.152560 6.026370 3.390668 7.392417 2.148832 3.870433 8.209709 1.082465 3.404251 2.151581 4.569576 4.226391 5.447144 5.983470 7.767901 7.686381 7.310117 5.242283 6.675279 6.722116 7.435514 2.443685 4.953409 9.047366 0.000000 2.876589 4.488033 5.957711 6.742098 7.486101 8.369775 7.727955 6.364883 5.773713 7.886660 8.821732 8.258340 3.396691 7.356266 3.882939 2.147686 8.381961 3.403447 1.082421 2.156591 5.985942 7.272769 7.886765 8.920828 9.776219 8.928138 8.815385 7.724366 8.438096 9.262664 7.214999 4.963864 2.483814 9.218605 4.298774 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5571143 0.1646044 0.1400068 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= 1.19D-06 NBF= 544 NBsUse= 543 1.00D-06 EigRej= 8.13D-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 -1318.31309336385 -1318.31309336 1 1.313596981108e+03 -6.432491887629e+03 2.129934665374e+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 4.0310 307.57 0.0018 0.000 74 78 0.10652 75 78 -0.34413 76 78 0.10129 77 78 0.59312 -1318.16495539 2 Singlet-A 4.4731 277.18 0.0018 0.000 74 78 -0.14041 75 78 0.53030 76 78 -0.18409 77 78 0.37867 3 Singlet-A 4.8913 253.48 0.0315 0.000 76 80 0.11051 76 81 -0.21204 77 79 0.65154 4 Singlet-A 5.2091 238.02 0.0243 0.000 76 78 0.12013 77 80 0.67836 77 81 0.13291 5 Singlet-A 5.2770 234.95 0.0038 0.000 75 78 0.21970 76 78 0.65411 77 81 -0.10390 6 Singlet-A 5.5137 224.86 0.2867 0.000 76 79 0.22242 77 80 -0.13027 77 81 0.63884 7 Singlet-A 5.5905 221.78 0.0191 0.000 74 78 0.67003 75 78 0.18695 8 Singlet-A 5.6635 218.92 0.0011 0.000 77 82 0.54116 77 83 -0.39751 77 84 0.17497 9 Singlet-A 5.9029 210.04 0.0037 0.000 77 82 0.37220 77 83 0.56524 77 84 0.16624 10 Singlet-A 5.9616 207.97 0.0013 0.000 73 78 0.61284 73 80 0.23268 75 80 -0.19490 PT17584.300S Sat Aug 14 04:53:43 2021 GINC-FLEROVIO PAULAPLA 14-Aug-2021 0 Electronic spectrum triadimefon CONF11 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1318.3130934 RMSD=2.625e-09 PG=C01 [X(C14H16Cl1N3O2)] 0 5.4375671537 -1.6327325567 0.7556317574 0 0.2994419932 0.9698978556 -0.5886534089 0 -1.054995214 -1.2137195501 -1.3016261175 0 -1.8170499483 1.7812461823 -0.2580238878 0 -2.1373068089 2.7661313142 0.6310081434 0 -3.206278269 3.0810646769 -1.3392827104 0 -2.6668998736 -1.2659134325 0.4993932492 0 -1.5253710488 -0.6675720384 -0.3268677133 0 -0.9133673502 0.710464272 0.0943319212 0 -2.3363556599 -1.2065492295 2.0059447438 0 -3.9686093844 -0.4719799746 0.2261426884 0 -2.865305725 -2.7269625367 0.0693443605 0 1.4528005845 0.3099021792 -0.2084992635 0 -2.4657464108 1.990116332 -1.4227643368 0 1.530158304 -0.6329536526 0.8163403142 0 2.5925354445 0.6557669477 -0.9383768389 0 -2.9718008519 3.5122081088 -0.0641212692 0 2.7589741344 -1.2265111288 1.1115284153 0 3.8144343181 0.0640407238 -0.6462569496 0 3.8847428521 -0.8744275973 0.380779975 0 -0.7756371782 0.7598247174 1.173559917 0 -1.3827652355 -1.6933650694 2.2261740535 0 -2.3038447582 -0.1820422573 2.3819200545 0 -3.1209054277 -1.7340199956 2.5541006185 0 -4.7930292441 -0.9860497652 0.7271440173 0 -4.1900111792 -0.4288860147 -0.843191948 0 -3.922847808 0.5451165724 0.6179222507 0 -1.9574408151 -3.3129893667 0.2330102102 0 -3.1345638781 -2.7988620405 -0.986311614 0 -3.671491252 -3.1673293178 0.6606459502 0 -2.3667607986 1.337477057 -2.2757964665 0 0.6662143167 -0.9304993582 1.3947238185 0 2.5113448171 1.3885230949 -1.7318098793 0 -3.4268684778 4.3957386308 0.3549795876 0 2.8230206895 -1.9595625754 1.9054200456 0 4.6980458243 0.3318105884 -1.2112038465 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/CONF11/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 CONF11 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 1670.6803775022 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 -0.0411974797 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.914484 0.000000 6.823580 2.666649 0.000000 8.081597 2.290664 3.261848 0.000000 8.760380 3.263706 4.554743 1.364896 0.000000 10.066013 4.160594 4.803604 2.188288 2.263610 0.000000 8.116810 3.870644 2.417567 3.252861 4.068805 4.750566 0.000000 7.112373 2.465721 1.212305 2.467089 3.616948 4.231159 1.530950 0.000000 6.801636 1.415868 2.381437 1.444774 2.451901 3.596170 2.673017 1.565548 0.000000 7.885353 4.291421 3.547106 3.784462 4.208594 5.507354 1.543529 2.527886 3.058447 0.000000 9.492305 4.578118 3.372448 3.152880 3.742052 3.956745 1.549014 2.512666 3.278727 2.524191 0.000000 8.402739 4.910740 2.728862 4.640038 5.569518 5.986123 1.535894 2.488674 3.953048 2.518306 2.515315 0.000000 4.536711 1.382153 3.131356 3.585977 4.430204 5.537601 4.467241 3.136714 2.418865 4.643392 5.494719 5.286377 0.000000 8.962857 3.063144 3.502779 1.349464 2.219922 1.321183 3.786408 3.024666 2.519716 4.689505 3.322561 4.963554 4.433122 0.000000 4.033744 2.461260 3.392063 4.264554 5.003841 6.393315 4.256335 3.262573 2.880431 4.085842 5.532693 4.925747 1.394725 5.278384 0.000000 4.025059 2.340782 4.114779 4.601524 5.411840 6.298336 5.781150 4.368332 3.655247 6.035828 6.758442 6.499722 1.396903 5.253697 2.422494 0.000000 9.892415 4.176063 5.247852 2.089803 1.317655 1.366346 4.820888 4.430774 3.480233 5.191882 4.117236 6.241507 5.463763 2.102086 6.182654 6.315490 0.000000 2.732497 3.710004 4.513296 5.644668 6.336060 7.755380 5.460437 4.553791 4.274653 5.173274 6.827416 5.913546 2.410213 6.638301 1.396222 2.787971 7.528572 0.000000 2.734756 3.630298 5.076763 5.900266 6.660024 7.672882 6.714833 5.399147 4.828917 6.817682 7.850106 7.274662 2.414414 6.614635 2.800519 1.388708 7.634247 2.422670 0.000000 1.768277 4.146772 5.229400 6.322271 7.041404 8.299826 6.564400 5.460118 5.061205 6.438442 7.865178 7.006571 2.768435 7.196325 2.406676 2.398222 8.151853 1.387556 1.393008 0.000000 6.671050 2.074927 3.177965 2.043838 2.484708 4.196492 2.852190 2.202463 1.089100 2.644869 3.551058 4.212326 2.660536 3.333315 2.717376 3.976895 3.732372 4.054979 4.986442 5.001842 0.000000 6.977328 4.224458 3.575314 4.293340 4.795935 6.231602 2.193966 2.755106 3.247073 1.093081 3.489770 2.813923 4.240418 5.296757 3.405470 5.597841 5.904954 4.314440 6.192755 5.641168 2.737652 0.000000 8.042312 4.114411 4.023990 3.325774 3.432951 5.030865 2.202383 2.859946 2.821889 1.091801 2.739139 3.484231 4.589626 4.384074 4.165806 5.975018 4.480711 5.323246 6.831087 6.540839 2.163947 1.776722 0.000000 8.745982 5.374649 4.405148 4.686702 4.991704 6.192799 2.155706 3.461650 4.110862 1.092803 2.780420 2.687988 5.720871 5.487611 5.085720 7.109985 5.865171 6.075489 7.846926 7.385210 3.691265 1.769271 1.762348 0.000000 10.251054 5.611623 4.259183 4.181499 4.597931 4.830043 2.156530 3.448182 4.281400 2.778344 1.093132 2.679477 6.447116 4.346943 6.333667 7.747005 4.917042 7.565602 8.779371 8.685399 4.403045 3.791739 3.095279 2.587127 0.000000 9.833400 4.709201 3.264116 3.295156 4.073696 3.678803 2.196137 2.724678 3.593531 3.486887 1.092864 2.805124 5.726252 3.026643 5.959533 6.869387 4.198001 7.262612 8.022026 8.179136 4.139840 4.347476 3.744316 3.793146 1.772009 0.000000 9.611418 4.411802 3.873338 2.594163 2.849778 3.282553 2.207099 2.848006 3.059160 2.740784 1.090904 3.482217 5.443886 2.894058 5.582338 6.699592 3.189562 6.930300 7.854624 7.939132 3.203087 3.748239 2.502323 3.096185 1.764544 1.776207 0.000000 7.601483 4.910374 2.752535 5.119771 6.094790 6.701912 2.182845 2.738317 4.159026 2.779202 3.480830 1.092901 4.995000 5.578790 4.436915 6.150241 6.906557 5.231611 6.744775 6.332419 4.343859 2.631755 3.813219 3.038792 3.701267 3.802714 4.346949 0.000000 8.824718 5.114106 2.633763 4.821166 5.880425 5.890948 2.185397 2.750775 4.291489 3.482269 2.753190 1.091824 5.595831 4.855113 5.449802 6.688529 6.380167 6.450350 7.523325 7.405610 4.784750 3.822432 4.345437 3.697106 2.995451 2.598315 3.791721 1.771071 0.000000 9.237909 5.869047 3.809613 5.363889 6.128667 6.577124 2.156522 3.439448 4.792206 2.727100 2.746267 1.092472 6.253393 5.691543 5.788304 7.510724 6.755078 6.732084 8.257653 7.901417 4.906281 3.140337 3.707449 2.437764 2.453620 3.166933 3.721191 1.772585 1.771025 0.000000 8.883650 3.176508 3.029578 2.137877 3.247032 2.149871 3.816989 2.920014 2.850089 4.980593 3.478470 4.718888 4.463035 1.078610 5.350690 5.181509 3.160227 6.657414 6.517991 7.143614 3.842319 5.515613 4.899716 5.773278 4.505908 2.914899 3.379771 5.299858 4.400181 5.533380 0.000000 4.864913 2.771248 3.211398 4.031345 4.701922 6.209963 3.467531 2.799295 2.622758 3.076560 4.801813 4.177983 2.174313 5.126150 1.081416 3.416184 5.924612 2.132479 3.881495 3.374930 2.232721 2.339143 3.218073 4.041296 5.500190 5.370550 4.882659 3.729531 4.858603 4.935379 5.274028 0.000000 4.886525 2.524791 4.435708 4.589257 5.393577 5.975783 6.232056 4.743044 3.939951 6.648715 7.020317 7.006408 2.145790 5.022834 3.397376 1.083079 6.111964 3.870956 2.151911 3.386769 4.431781 6.350415 6.524990 7.735732 8.064672 7.000056 6.901551 6.777520 7.068681 8.044072 4.908609 4.307852 0.000000 10.727591 5.149002 6.311588 3.130952 2.096373 2.155818 5.714255 5.451396 4.468431 5.941425 4.899466 7.150511 6.389267 3.141838 7.076208 7.203706 1.078591 8.393254 8.497208 9.013045 4.573726 6.690061 5.130862 6.519485 5.564939 5.029414 3.891327 7.848476 7.324396 7.573194 4.171064 6.797294 6.975702 0.000000 2.874836 4.601151 5.087282 6.340694 6.968584 8.502262 5.709403 5.055775 4.936566 5.215007 7.152560 6.026370 3.390668 7.392417 2.148832 3.870433 8.209709 1.082465 3.404251 2.151581 4.569576 4.226391 5.447144 5.983470 7.767901 7.686381 7.310117 5.242283 6.675279 6.722116 7.435514 2.443685 4.953409 9.047366 0.000000 2.876589 4.488033 5.957711 6.742098 7.486101 8.369775 7.727955 6.364883 5.773713 7.886660 8.821732 8.258340 3.396691 7.356266 3.882939 2.147686 8.381961 3.403447 1.082421 2.156591 5.985942 7.272769 7.886765 8.920828 9.776219 8.928138 8.815385 7.724366 8.438096 9.262664 7.214999 4.963864 2.483814 9.218605 4.298774 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5571143 0.1646044 0.1400068 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= 1.08D-06 NBF= 932 NBsUse= 930 1.00D-06 EigRej= 8.40D-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 -1318.31758954469 -1318.37609569455 -0.058506149862 -1318.37609524594 0.000000448611 -1318.37640051973 -0.000305273787 -1318.37644166562 -0.000041145891 -1318.37644546895 -0.000003803328 -1318.37644590663 -0.000000437679 -1318.37644593710 -0.000000030472 -1318.37644594242 -0.000000005317 -1318.37644594266 -0.000000000243 -1318.37644594266 0.000000000002 -1318.37644594 11 1.313316819407e+03 -6.432608191489e+03 2.130267778356e+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. PT17735.600S Sat Aug 14 05:12:16 2021 GINC-FLEROVIO PAULAPLA 14-Aug-2021 0 Single Point triadimefon CONF11water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1318.3764459 RMSD=7.499e-09 Dipole=-1.2464469,-0.676543,1.3391788 Quadrupole=-1.6995554,-2.1357158,3.8352713,10.8144698,-8.4714697,-2.9479195 PG=C01 [X(C14H16Cl1N3O2)] 0 5.4375671537 -1.6327325567 0.7556317574 0 0.2994419932 0.9698978556 -0.5886534089 0 -1.054995214 -1.2137195501 -1.3016261175 0 -1.8170499483 1.7812461823 -0.2580238878 0 -2.1373068089 2.7661313142 0.6310081434 0 -3.206278269 3.0810646769 -1.3392827104 0 -2.6668998736 -1.2659134325 0.4993932492 0 -1.5253710488 -0.6675720384 -0.3268677133 0 -0.9133673502 0.710464272 0.0943319212 0 -2.3363556599 -1.2065492295 2.0059447438 0 -3.9686093844 -0.4719799746 0.2261426884 0 -2.865305725 -2.7269625367 0.0693443605 0 1.4528005845 0.3099021792 -0.2084992635 0 -2.4657464108 1.990116332 -1.4227643368 0 1.530158304 -0.6329536526 0.8163403142 0 2.5925354445 0.6557669477 -0.9383768389 0 -2.9718008519 3.5122081088 -0.0641212692 0 2.7589741344 -1.2265111288 1.1115284153 0 3.8144343181 0.0640407238 -0.6462569496 0 3.8847428521 -0.8744275973 0.380779975 0 -0.7756371782 0.7598247174 1.173559917 0 -1.3827652355 -1.6933650694 2.2261740535 0 -2.3038447582 -0.1820422573 2.3819200545 0 -3.1209054277 -1.7340199956 2.5541006185 0 -4.7930292441 -0.9860497652 0.7271440173 0 -4.1900111792 -0.4288860147 -0.843191948 0 -3.922847808 0.5451165724 0.6179222507 0 -1.9574408151 -3.3129893667 0.2330102102 0 -3.1345638781 -2.7988620405 -0.986311614 0 -3.671491252 -3.1673293178 0.6606459502 0 -2.3667607986 1.337477057 -2.2757964665 0 0.6662143167 -0.9304993582 1.3947238185 0 2.5113448171 1.3885230949 -1.7318098793 0 -3.4268684778 4.3957386308 0.3549795876 0 2.8230206895 -1.9595625754 1.9054200456 0 4.6980458243 0.3318105884 -1.2112038465