Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization diniconazole_Z CONF5 gas EM64L-G16RevC.01 6-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 85 85 580 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C15H17Cl2N3O)] C1[X(C15H17Cl2N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 309.0859999999998 0 1 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2,19.2/rA:38ClClONN2N2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s3;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2508849/Gau-82029.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2508849/" chk=/home/paulapla/almacen/ADAMA/censo_results/diniconazole_Z/gas/CONF5/opt-b3l #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 diniconazole_Z CONF5 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 18 19 19 20 20 16 21 8 33 5 12 15 18 15 18 8 9 10 11 12 22 23 24 25 26 27 28 29 30 31 13 14 32 16 17 34 19 20 35 36 21 37 21 38 1.7277 1.7232 1.4027 0.9605 1.341 1.4107 1.3469 1.3087 1.3044 1.3513 1.5491 1.53 1.5321 1.5286 1.5171 1.1001 1.091 1.092 1.0902 1.0924 1.0885 1.0913 1.0912 1.0915 1.0895 1.3336 1.4671 1.0836 1.3938 1.3955 1.0788 1.3855 1.3816 1.0822 1.0786 1.3838 1.0806 1.3867 1.0806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 8 5 5 12 4 15 8 8 8 9 9 10 3 3 3 7 7 12 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 8 12 12 14 13 13 16 4 4 6 1 1 14 14 14 20 5 5 6 16 16 21 17 17 21 2 2 19 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 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 21 21 21 33 12 15 15 18 18 9 10 11 10 11 11 7 12 22 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 8 13 13 14 32 32 16 17 17 6 34 34 14 19 19 20 35 35 6 36 36 21 37 37 21 38 38 19 20 20 108.5979 121.3955 109.383 129.2183 102.7133 102.828 110.238 107.8444 111.4559 108.4397 109.3679 109.4315 107.7264 110.4258 110.9438 114.201 106.7726 106.7362 109.698 112.1846 112.6007 107.3516 106.6854 108.0403 111.3323 112.0133 110.1293 108.0049 107.3864 107.792 112.1884 109.7355 112.0366 107.139 108.0639 107.4468 115.9301 121.0556 123.0127 126.6609 116.4875 116.8516 121.1264 121.6178 117.2165 110.1765 123.0494 126.7672 119.4723 118.386 122.133 121.8245 119.0603 119.113 114.8978 121.7896 123.3125 118.8038 120.4249 120.7709 119.182 120.4352 120.3816 119.3199 119.8424 120.8376 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D87 D88 D89 D90 D91 D92 D93 33 33 33 12 15 5 5 15 15 5 5 12 12 4 4 18 18 15 15 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 3 3 7 7 22 22 4 4 8 8 12 12 32 32 13 13 17 17 13 13 16 16 1 1 14 14 14 14 35 35 16 16 37 37 17 17 38 38 3 3 3 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 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 8 8 8 5 5 12 12 12 12 15 15 15 15 18 18 15 15 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 12 22 18 18 8 13 8 13 6 34 6 34 6 36 4 34 5 36 3 12 22 3 12 22 3 12 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 4 13 4 13 4 13 14 32 14 32 16 17 16 17 1 19 1 19 20 35 20 35 21 37 21 37 21 38 21 38 2 20 2 20 2 19 2 19 -171.0415 63.6283 -54.5073 -179.7011 -0.2932 46.8195 -133.638 -132.4595 47.0829 0.1047 -178.9935 179.4523 0.3541 0.398 -179.7335 0.1283 179.1847 -0.3405 179.7933 -179.8284 -56.7793 60.9438 61.9526 -174.9983 -57.2752 -58.1822 64.8668 -177.4101 -170.0568 -50.842 71.2995 -52.2041 67.0107 -170.8478 67.066 -173.7192 -51.5777 59.5127 -61.5393 178.5123 -59.8547 179.0932 59.1449 -179.0848 59.8631 -60.0853 -61.6677 179.3567 60.0919 60.4819 -58.4938 -177.7585 179.1373 60.1616 -59.1032 -152.895 27.5723 85.5321 -94.0005 -32.2118 148.2556 6.0232 -174.0899 -174.4675 5.4194 -132.4906 49.8543 47.6229 -130.0322 2.908 -178.1791 -179.3374 -0.4245 178.3626 -1.0906 0.6197 -178.8335 178.9669 -0.7727 0.0427 -179.6969 -0.429 179.965 179.0239 -0.5821 -179.9354 0.1675 -0.1967 179.9062 -179.8757 0.021 -0.2695 179.6272 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 601 A 580 A 926 601 1975.5393406080 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 580 RedAO= T EigKep= 1.06D-06 NBF= 580 NBsUse= 577 1.00D-06 EigRej= 7.19D-07 NBFU= 577 Berny optimization. local minimum Step number 10 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00324 0.00368 0.00385 0.00388 0.00460 0.00823 0.01525 0.01650 0.01790 0.01888 0.01990 0.02093 0.02189 0.02228 0.02246 0.02270 0.02283 0.02291 0.02293 0.02304 0.02572 0.02587 0.02697 0.03927 0.04103 0.04780 0.04939 0.05174 0.05367 0.05432 0.05497 0.05602 0.05648 0.05658 0.05721 0.06265 0.08295 0.14652 0.14714 0.15580 0.15690 0.15944 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16014 0.16031 0.16050 0.16064 0.16132 0.16274 0.18611 0.19466 0.22178 0.22385 0.23416 0.23613 0.24258 0.24597 0.24882 0.25002 0.25505 0.25919 0.28472 0.29113 0.29596 0.29771 0.30533 0.31987 0.32968 0.33674 0.34338 0.34553 0.34595 0.34648 0.34651 0.34694 0.34755 0.34855 0.35070 0.35210 0.35655 0.35765 0.35836 0.35933 0.36078 0.36228 0.36696 0.39115 0.42062 0.43378 0.43932 0.44689 0.47323 0.47960 0.48117 0.48331 0.51229 0.52421 0.55373 0.56707 0.59441 0.61379 0.70170 -5.09657578e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.32452 3.31438 2.69732 1.81933 2.58005 2.69171 2.56553 2.49576 2.48739 2.57862 2.94843 2.90862 2.91163 2.90542 2.87737 2.07205 2.06572 2.06717 2.06321 2.06890 2.06106 2.06681 2.06536 2.06668 2.06240 2.52980 2.78035 2.04849 2.65059 2.65478 2.03745 2.62996 2.62174 2.04701 2.03951 2.62560 2.04286 2.63224 2.04443 1.89416 2.12200 1.90513 2.25596 1.78907 1.79597 1.92171 1.87594 1.93410 1.90192 1.91495 1.91459 1.87223 1.92854 1.92355 2.00266 1.87248 1.86346 1.91184 1.95065 1.95515 1.88262 1.87282 1.88772 1.93690 1.93885 1.92066 1.89018 1.88197 1.89370 1.94830 1.91473 1.93862 1.88029 1.89045 1.88954 2.01200 2.11939 2.15165 2.22469 2.02032 2.03817 2.11942 2.12209 2.04090 1.92691 2.13936 2.21691 2.09244 2.05574 2.13481 2.12921 2.07221 2.08173 2.00767 2.12349 2.15203 2.07027 2.10311 2.10979 2.07700 2.10786 2.09831 2.07975 2.08928 2.11415 -2.98019 1.10832 -0.94706 -3.13574 -0.00784 0.85139 -2.30814 -2.27351 0.85015 0.00541 -3.13271 3.13195 -0.00618 0.00804 -3.13490 -0.00047 3.13746 -0.00499 3.13798 -3.12135 -0.97170 1.09533 1.09235 -3.04119 -0.97417 -0.99953 1.15012 -3.06604 -2.98361 -0.89817 1.22354 -0.93013 1.15531 -3.00618 1.16640 -3.03135 -0.90965 1.06141 -1.04254 -3.14010 -1.02079 -3.12474 1.06089 -3.11754 1.06170 -1.03586 -1.08626 3.11397 1.02563 1.03953 -1.04342 -3.13177 3.12833 1.04537 -1.04297 -2.65930 0.50060 1.50472 -1.61857 -0.56738 2.59252 0.12094 -3.02538 -3.04005 0.09681 -2.39779 0.78763 0.74857 -2.34920 0.05578 -3.10781 -3.12768 -0.00809 3.10800 -0.02515 0.00835 -3.12480 3.12270 -0.01364 0.00268 -3.13367 -0.00321 -3.14024 3.12989 -0.00714 -3.14099 0.00289 -0.00467 3.13921 3.14126 -0.00263 -0.00487 3.13443 0.00000 0.00000 -0.00002 -0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00000 -0.00002 0.00003 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 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0.00005 0.00014 -0.00001 0.00017 0.00002 -0.00004 -0.00008 0.00012 0.00008 -0.00004 -0.00003 0.00000 0.00002 -0.00002 -0.00003 -0.00004 -0.00005 0.00002 0.00001 0.00003 0.00003 0.00002 0.00002 0.00003 0.00003 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 3.32452 3.31438 2.69726 1.81933 2.58001 2.69174 2.56556 2.49582 2.48740 2.57861 2.94855 2.90860 2.91163 2.90545 2.87742 2.07205 2.06571 2.06717 2.06320 2.06889 2.06105 2.06680 2.06535 2.06667 2.06239 2.52978 2.78036 2.04849 2.65059 2.65475 2.03744 2.62992 2.62173 2.04701 2.03950 2.62558 2.04287 2.63223 2.04443 1.89417 2.12204 1.90514 2.25591 1.78907 1.79598 1.92173 1.87589 1.93412 1.90191 1.91497 1.91460 1.87226 1.92854 1.92356 2.00270 1.87246 1.86341 1.91180 1.95062 1.95512 1.88265 1.87286 1.88775 1.93686 1.93881 1.92064 1.89021 1.88200 1.89374 1.94826 1.91471 1.93859 1.88032 1.89048 1.88957 2.01194 2.11942 2.15168 2.22473 2.02028 2.03817 2.11938 2.12211 2.04091 1.92690 2.13932 2.21696 2.09245 2.05574 2.13479 2.12921 2.07220 2.08174 2.00765 2.12348 2.15205 2.07028 2.10311 2.10978 2.07699 2.10788 2.09830 2.07974 2.08929 2.11415 -2.98037 1.10807 -0.94725 -3.13595 -0.00784 0.85168 -2.30770 -2.27346 0.85034 0.00521 -3.13267 3.13197 -0.00591 0.00825 -3.13500 -0.00017 3.13751 -0.00531 3.13796 -3.12122 -0.97153 1.09544 1.09251 -3.04099 -0.97402 -0.99935 1.15034 -3.06588 -2.98355 -0.89810 1.22359 -0.93013 1.15531 -3.00619 1.16641 -3.03134 -0.90965 1.06147 -1.04247 -3.14004 -1.02071 -3.12465 1.06096 -3.11748 1.06177 -1.03581 -1.08646 3.11378 1.02542 1.03937 -1.04358 -3.13193 3.12817 1.04522 -1.04313 -2.65910 0.50064 1.50485 -1.61858 -0.56720 2.59254 0.12090 -3.02546 -3.03993 0.09689 -2.39783 0.78760 0.74857 -2.34918 0.05576 -3.10785 -3.12772 -0.00814 3.10802 -0.02513 0.00838 -3.12477 3.12273 -0.01362 0.00271 -3.13364 -0.00321 -3.14024 3.12989 -0.00713 -3.14100 0.00289 -0.00467 3.13922 3.14126 -0.00264 -0.00488 3.13440 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.001197 0.000277 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.442528e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 18 19 19 20 20 16 21 8 33 5 12 15 18 15 18 8 9 10 11 12 22 23 24 25 26 27 28 29 30 31 13 14 32 16 17 34 19 20 35 36 21 37 21 38 1.7593 1.7539 1.4274 0.9628 1.3653 1.4244 1.3576 1.3207 1.3163 1.3645 1.5602 1.5392 1.5408 1.5375 1.5226 1.0965 1.0931 1.0939 1.0918 1.0948 1.0907 1.0937 1.0929 1.0936 1.0914 1.3387 1.4713 1.084 1.4026 1.4049 1.0782 1.3917 1.3874 1.0832 1.0793 1.3894 1.081 1.3929 1.0819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 8 5 5 12 4 15 8 8 8 9 9 10 3 3 3 7 7 12 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 8 12 12 14 13 13 16 4 4 6 1 1 14 14 14 20 5 5 6 16 16 21 17 17 21 2 2 19 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 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 21 21 21 33 12 15 15 18 18 9 10 11 10 11 11 7 12 22 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 8 13 13 14 32 32 16 17 17 6 34 34 14 19 19 20 35 35 6 36 36 21 37 37 21 38 38 19 20 20 108.5276 121.5818 109.1558 129.2569 102.5059 102.9014 110.1061 107.4834 110.8159 108.9722 109.7186 109.6981 107.2712 110.4972 110.2115 114.7442 107.285 106.7685 109.5404 111.7642 112.022 107.8659 107.3046 108.1585 110.9764 111.0877 110.0459 108.2996 107.8291 108.5011 111.6295 109.7062 111.0746 107.733 108.3145 108.2627 115.2789 121.4319 123.2807 127.4652 115.7557 116.7785 121.4335 121.5865 116.9351 110.4038 122.5765 127.0193 119.888 117.7852 122.3154 121.9948 118.729 119.2745 115.0309 121.6669 123.3022 118.6178 120.4994 120.8822 119.0033 120.7717 120.2245 119.1611 119.707 121.1318 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D86 D87 D88 D89 D90 D91 D92 33 33 33 12 15 5 5 15 15 5 5 12 12 4 4 18 18 15 15 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 3 3 7 7 22 22 4 4 8 8 12 12 32 32 13 13 17 17 13 13 16 16 1 1 14 14 14 14 35 35 16 16 37 37 17 17 38 3 3 3 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 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 8 8 8 5 5 12 12 12 12 15 15 15 15 18 18 15 15 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 7 12 22 18 18 8 13 8 13 6 34 6 34 6 36 4 34 5 36 3 12 22 3 12 22 3 12 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 4 13 4 13 4 13 14 32 14 32 16 17 16 17 1 19 1 19 20 35 20 35 21 37 21 37 21 38 21 38 2 20 2 20 2 19 2 -170.7524 63.502 -54.2627 -179.6648 -0.4489 48.7811 -132.2466 -130.2623 48.71 0.31 -179.4913 179.4473 -0.354 0.4608 -179.6168 -0.027 179.7634 -0.2858 179.7931 -178.84 -55.6744 62.7575 62.5868 -174.2475 -55.8156 -57.2688 65.8968 -175.6713 -170.9482 -51.4613 70.1034 -53.2927 66.1942 -172.2411 66.8295 -173.6836 -52.1189 60.8141 -59.7334 -179.9146 -58.4869 -179.0344 60.7845 -178.6218 60.8308 -59.3504 -62.2381 178.4175 58.764 59.5606 -59.7838 -179.4373 179.2399 59.8955 -59.758 -152.3669 28.682 86.2139 -92.7372 -32.5085 148.5405 6.9293 -173.3413 -174.1823 5.5471 -137.3831 45.1279 42.8899 -134.5991 3.1962 -178.0646 -179.2029 -0.4637 178.0752 -1.4408 0.4783 -179.0377 178.9178 -0.7815 0.1534 -179.5459 -0.1839 -179.9225 179.3296 -0.409 -179.9655 0.1656 -0.2675 179.8637 179.9812 -0.1507 -0.2788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0490504364 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 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3.355734 5.421610 4.160125 4.543765 4.850833 3.625661 5.189846 4.912692 4.090449 5.228277 4.539900 5.372251 2.596739 4.107731 2.905370 0.000000 5.537516 8.537085 0.962750 3.748669 4.025910 5.905349 3.249999 1.958972 4.478467 3.659689 3.785752 2.615819 2.934696 4.202311 5.040155 5.278530 4.736701 5.333390 6.513461 6.071647 6.834590 2.292560 5.354163 4.615925 4.802098 3.869428 3.279174 4.698946 4.070303 4.799395 3.432852 2.694753 0.000000 4.233716 5.874700 5.199434 2.140522 3.244368 2.145680 4.366352 4.081306 3.752819 5.836783 4.619106 2.846142 3.077818 2.945857 1.078173 3.512693 3.259916 3.154926 4.231435 4.016338 4.434262 4.449890 4.544807 3.948696 2.794894 6.060599 6.474542 6.339354 3.861388 5.226293 5.382309 4.002677 5.458429 0.000000 4.887954 4.864365 4.728903 2.713764 3.128148 3.651502 5.527552 4.264725 5.717193 6.745503 5.957994 2.938477 2.713330 2.147077 3.098569 3.376303 1.083233 3.598726 3.867221 2.137273 3.376342 4.430836 6.781681 5.666078 5.237077 6.814799 6.949407 7.647985 5.410064 6.956116 6.181995 3.620414 4.341163 3.473893 0.000000 7.941060 8.266700 6.185992 3.135974 2.098963 2.154990 5.741171 5.007343 5.047308 6.539895 6.921309 4.453837 5.450123 5.671557 3.137130 6.858214 5.118362 1.079260 7.475218 5.893020 7.035012 4.379342 5.894062 4.251418 4.861784 6.035252 7.218574 7.246316 6.741882 7.585112 7.584441 6.422037 6.062749 4.166483 4.349986 0.000000 2.830369 2.863288 7.330100 6.108694 7.271242 6.700919 7.646904 7.121358 7.831238 9.108626 7.015350 5.799709 4.658444 3.423167 5.739280 2.152358 3.865068 7.512160 1.081035 3.404987 2.154290 7.908572 8.540625 8.392548 6.966954 9.698578 9.254418 9.648135 5.993505 7.691807 7.155137 4.879247 7.371458 4.987512 4.948252 8.459030 0.000000 5.616860 2.867749 7.063265 4.845159 5.276005 4.933957 7.772052 6.642514 7.806336 9.097783 7.978658 5.207276 4.661422 3.421847 4.639091 3.858146 2.151985 5.271831 3.400787 1.081867 2.151242 6.874921 8.807762 7.808886 7.116148 9.222332 9.320302 9.935282 7.225362 8.913012 8.216893 5.459150 6.677481 4.672746 2.470619 5.847680 4.296056 0.000000 C15H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2,19.2/rA:38ClClONN2N2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s3;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4247840 0.1594047 0.1302566 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= 593 593 593 593 593 MxSgAt= 38 MxSgA2= 38. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 601 A 580 A 580 926 601 85 85 1958.0681203134 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0486956149 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 601 A 580 A 580 926 601 85 85 1958.7016150182 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0488672074 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 601 A 580 A 580 926 601 85 85 1957.9819755502 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0488621007 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 601 A 580 A 580 926 601 85 85 1957.0295822169 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0487270185 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 601 A 580 A 580 926 601 85 85 1957.4075119040 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0487737594 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 601 A 580 A 580 926 601 85 85 1957.4029498335 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0487731900 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 601 A 580 A 580 926 601 85 85 1957.0797968579 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0487478406 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 601 A 580 A 580 926 601 85 85 1957.0116110964 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0487517382 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 601 A 580 A 580 926 601 85 85 1956.9575031613 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0487512264 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= 580 RedAO= T EigKep= 1.09D-06 NBF= 580 NBsUse= 577 1.00D-06 EigRej= 7.55D-07 NBFU= 577 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= 593 593 593 593 593 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1741.39347233614 -1741.60141619757 -0.207943861432 -1741.94184240346 -0.340426205882 -1741.96939035274 -0.027547949282 -1741.99291966234 -0.023529309599 -1741.99404972143 -0.001130059098 -1741.99413301537 -0.000083293939 -1741.99414627893 -0.000013263553 -1741.99414685960 -0.000000580675 -1741.99414698826 -0.000000128663 -1741.99414699167 -0.000000003405 -1741.99414699326 -0.000000001596 -1741.99414699355 -0.000000000282 -1741.99414699343 0.000000000118 -1741.99414699341 0.000000000014 -1741.99414699359 -0.000000000176 -1741.99414699349 0.000000000095 -1741.99414699 17 1.736927761018e+03 -8.049172882390e+03 2.594760684206e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605290170 LenY= 6604928368 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. -1.93067606e-01 -2.16959424e-01 4.96300048e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004807990 0.011681741 -0.007906706 -0.014179465 -0.003219645 -0.001888564 0.001603401 0.010564419 0.008401964 -0.001665264 0.011251413 -0.001565673 0.011037351 -0.003093788 0.015470923 -0.005238742 -0.011267950 -0.009327990 0.001875926 0.000876307 -0.001697221 0.001265581 -0.011071754 -0.005290962 0.000112438 -0.003926411 -0.004142460 0.004841392 0.001067833 0.001673077 -0.002090656 0.004586967 -0.002624072 0.000373666 0.004947424 0.002440783 -0.001105201 0.003103699 0.001159052 0.003324420 0.000718372 0.001905979 -0.007293188 0.009566645 -0.011691590 -0.003153057 -0.003845627 0.002535281 0.001495716 -0.003835511 0.003600788 0.003333530 -0.017405909 0.002724069 -0.003007596 0.003055802 -0.003213777 -0.000610628 -0.004388680 0.003432016 0.006043518 0.001313738 0.000589525 -0.000877416 0.001329224 0.000114054 0.001145768 0.000802322 -0.000926426 0.000060341 -0.001052704 0.001134239 -0.001621457 -0.000072771 0.000233631 0.000221538 -0.001712974 0.000766051 -0.001386188 0.000930762 0.001488622 0.000695067 0.000411192 -0.001675785 -0.001298222 -0.000850262 0.000161916 0.001323210 0.000027888 -0.001279767 -0.000129128 0.000113301 0.002259232 0.000657595 0.000240613 -0.000324000 -0.000787631 0.000229156 0.002267729 0.000236285 0.000297957 0.000806622 0.001066947 -0.000395035 0.000168953 0.000138422 -0.000546298 0.000291258 -0.000311141 0.000293559 -0.000371299 -0.000905124 -0.000725016 0.000300529 0.017405909 0.004666280 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1741.99747704450 -1741.99748468873 -0.000007644222 -1741.99748441500 0.000000273726 -1741.99748484144 -0.000000426442 -1741.99748484822 -0.000000006773 -1741.99748484977 -0.000000001551 -1741.99748485011 -0.000000000345 -1741.99748485022 -0.000000000111 -1741.99748485007 0.000000000156 -1741.99748485017 -0.000000000104 -1741.99748485 10 1.736325266184e+03 -8.011526048415e+03 2.576294545446e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605290170 LenY= 6604928368 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) PT113788.500S Tue Jul 6 14:58:58 2021 -2.18181198e-01 -1.71744659e-01 4.45088576e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1741.9974849 6.746E-9 1.096E-5 -0.3623316,-3.3346974,3.697029,-1.1669681,-1.5717812,-4.7290752 C01 [X(C15H17Cl2N3O1)] 0.1992509 0.2405032 0.4214978 0.000003002 0.000002714 0.000000682 -0.000004108 -0.000000955 -0.000000654 0.000002729 -0.000018759 -0.000009529 0.000037490 -0.000022023 0.000015437 -0.000004836 0.000030486 -0.000013217 0.000031950 0.000007889 0.000006680 0.000005888 -0.000000743 -0.000025590 -0.000001249 0.000004270 0.000035423 0.000001085 -0.000004964 -0.000006987 0.000014636 0.000001561 0.000005392 -0.000003849 0.000023274 -0.000012820 -0.000026318 0.000023303 -0.000003629 0.000009316 -0.000005773 -0.000000764 -0.000013316 -0.000012069 0.000004469 -0.000024511 -0.000013567 0.000000672 -0.000013955 -0.000011982 0.000002892 -0.000000227 0.000011972 -0.000002772 -0.000030984 -0.000024342 -0.000010445 0.000010019 -0.000000806 0.000003512 -0.000004846 0.000000560 -0.000004023 0.000021331 -0.000001023 0.000005039 -0.000001267 0.000002740 -0.000001341 -0.000001352 0.000003871 0.000005161 -0.000000633 0.000004921 0.000002737 0.000003811 0.000004277 0.000004974 -0.000005847 0.000001412 -0.000003621 -0.000005177 -0.000002209 -0.000003414 -0.000005571 -0.000001014 0.000000504 0.000007014 -0.000002964 0.000000344 -0.000002193 -0.000002444 0.000004567 0.000000980 -0.000005918 -0.000000973 0.000001197 -0.000000864 0.000003730 -0.000005198 0.000000405 -0.000003623 0.000004922 0.000005059 0.000003180 0.000000453 0.000001960 -0.000000873 0.000002729 0.000002124 0.000000027 -0.000001768 -0.000001541 -0.000000278 -0.000001347 0.000001161 -0.000000871 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2,19.2/rA:38ClClONN2N2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s3;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization diniconazole_Z CONF5 gas EM64L-G16RevC.01 108 C1[X(C15H17Cl2N3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2,19.2/rA:38ClClONN2N2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s3;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization diniconazole_Z CONF5 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/diniconazole_Z/gas/CONF5/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 18 19 19 20 20 16 21 8 33 5 12 15 18 15 18 8 9 10 11 12 22 23 24 25 26 27 28 29 30 31 13 14 32 16 17 34 19 20 35 36 21 37 21 38 1.7593 1.7539 1.4274 0.9628 1.3653 1.4244 1.3576 1.3207 1.3163 1.3645 1.5602 1.5392 1.5408 1.5375 1.5226 1.0965 1.0931 1.0939 1.0918 1.0948 1.0907 1.0937 1.0929 1.0936 1.0914 1.3387 1.4713 1.084 1.4026 1.4049 1.0782 1.3917 1.3874 1.0832 1.0793 1.3894 1.081 1.3929 1.0819 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 8 5 5 12 4 15 8 8 8 9 9 10 3 3 3 7 7 12 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 8 12 12 14 13 13 16 4 4 6 1 1 14 14 14 20 5 5 6 16 16 21 17 17 21 2 2 19 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 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 21 21 21 33 12 15 15 18 18 9 10 11 10 11 11 7 12 22 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 8 13 13 14 32 32 16 17 17 6 34 34 14 19 19 20 35 35 6 36 36 21 37 37 21 38 38 19 20 20 108.5276 121.5818 109.1558 129.2569 102.5059 102.9014 110.1061 107.4834 110.8159 108.9722 109.7186 109.6981 107.2712 110.4972 110.2115 114.7442 107.285 106.7685 109.5404 111.7642 112.022 107.8659 107.3046 108.1585 110.9764 111.0877 110.0459 108.2996 107.8291 108.5011 111.6295 109.7062 111.0746 107.733 108.3145 108.2627 115.2789 121.4319 123.2807 127.4652 115.7557 116.7785 121.4335 121.5865 116.9351 110.4038 122.5765 127.0193 119.888 117.7852 122.3154 121.9948 118.729 119.2745 115.0309 121.6669 123.3022 118.6178 120.4994 120.8822 119.0033 120.7717 120.2245 119.1611 119.707 121.1318 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D87 D88 D89 D90 D91 D92 D93 33 33 33 12 15 5 5 15 15 5 5 12 12 4 4 18 18 15 15 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 3 3 7 7 22 22 4 4 8 8 12 12 32 32 13 13 17 17 13 13 16 16 1 1 14 14 14 14 35 35 16 16 37 37 17 17 38 38 3 3 3 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 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 8 8 8 5 5 12 12 12 12 15 15 15 15 18 18 15 15 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 12 22 18 18 8 13 8 13 6 34 6 34 6 36 4 34 5 36 3 12 22 3 12 22 3 12 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 4 13 4 13 4 13 14 32 14 32 16 17 16 17 1 19 1 19 20 35 20 35 21 37 21 37 21 38 21 38 2 20 2 20 2 19 2 19 -170.7524 63.502 -54.2627 -179.6648 -0.4489 48.7811 -132.2466 -130.2623 48.71 0.31 -179.4913 179.4473 -0.354 0.4608 -179.6168 -0.027 179.7634 -0.2858 179.7931 -178.84 -55.6744 62.7575 62.5868 -174.2475 -55.8156 -57.2688 65.8968 -175.6713 -170.9482 -51.4613 70.1034 -53.2927 66.1942 -172.2411 66.8295 -173.6836 -52.1189 60.8141 -59.7334 -179.9146 -58.4869 -179.0344 60.7845 -178.6218 60.8308 -59.3504 -62.2381 178.4175 58.764 59.5606 -59.7838 -179.4373 179.2399 59.8955 -59.758 -152.3669 28.682 86.2139 -92.7372 -32.5085 148.5405 6.9293 -173.3413 -174.1823 5.5471 -137.3831 45.1279 42.8899 -134.5991 3.1962 -178.0646 -179.2029 -0.4637 178.0752 -1.4408 0.4783 -179.0377 178.9178 -0.7815 0.1534 -179.5459 -0.1839 -179.9225 179.3296 -0.409 -179.9655 0.1656 -0.2675 179.8637 179.9812 -0.1507 -0.2788 179.5894 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00216 0.00322 0.00354 0.00390 0.00446 0.00535 0.00665 0.00854 0.01001 0.01529 0.01699 0.01774 0.01983 0.02207 0.02219 0.02321 0.02430 0.02488 0.02693 0.02895 0.03030 0.03608 0.03692 0.04523 0.04545 0.04575 0.04632 0.04709 0.04732 0.04843 0.04985 0.05040 0.05774 0.06127 0.07134 0.07181 0.07443 0.10785 0.11339 0.11584 0.11735 0.11953 0.11981 0.12344 0.12398 0.12608 0.13280 0.14052 0.14306 0.14711 0.14791 0.15584 0.15672 0.15916 0.16116 0.16593 0.17483 0.17530 0.18317 0.18569 0.18908 0.19541 0.19969 0.21246 0.22598 0.23145 0.25069 0.25509 0.25798 0.25840 0.26914 0.27367 0.27555 0.29418 0.31834 0.31922 0.32669 0.32940 0.33077 0.33172 0.33243 0.33295 0.33417 0.33620 0.34006 0.34314 0.34448 0.35018 0.35896 0.36132 0.36229 0.36492 0.36526 0.36885 0.37209 0.39590 0.39974 0.41141 0.41952 0.43471 0.45537 0.46204 0.46911 0.50462 0.50843 0.52794 0.60304 0.62247 Angle between quadratic step and forces= 73.51 degrees. 1 2 0.00038885 0.00000011 0.00000008 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.32452 3.31438 2.69732 1.81933 2.58005 2.69171 2.56553 2.49576 2.48739 2.57862 2.94843 2.90862 2.91163 2.90542 2.87737 2.07205 2.06572 2.06717 2.06321 2.06890 2.06106 2.06681 2.06536 2.06668 2.06240 2.52980 2.78035 2.04849 2.65059 2.65478 2.03745 2.62996 2.62174 2.04701 2.03951 2.62560 2.04286 2.63224 2.04443 1.89416 2.12200 1.90513 2.25596 1.78907 1.79597 1.92171 1.87594 1.93410 1.90192 1.91495 1.91459 1.87223 1.92854 1.92355 2.00266 1.87248 1.86346 1.91184 1.95065 1.95515 1.88262 1.87282 1.88772 1.93690 1.93885 1.92066 1.89018 1.88197 1.89370 1.94830 1.91473 1.93862 1.88029 1.89045 1.88954 2.01200 2.11939 2.15165 2.22469 2.02032 2.03817 2.11942 2.12209 2.04090 1.92691 2.13936 2.21691 2.09244 2.05574 2.13481 2.12921 2.07221 2.08173 2.00767 2.12349 2.15203 2.07027 2.10311 2.10979 2.07700 2.10786 2.09831 2.07975 2.08928 2.11415 -2.98019 1.10832 -0.94706 -3.13574 -0.00784 0.85139 -2.30814 -2.27351 0.85015 0.00541 -3.13271 3.13195 -0.00618 0.00804 -3.13490 -0.00047 3.13746 -0.00499 3.13798 -3.12135 -0.97170 1.09533 1.09235 -3.04119 -0.97417 -0.99953 1.15012 -3.06604 -2.98361 -0.89817 1.22354 -0.93013 1.15531 -3.00618 1.16640 -3.03135 -0.90965 1.06141 -1.04254 -3.14010 -1.02079 -3.12474 1.06089 -3.11754 1.06170 -1.03586 -1.08626 3.11397 1.02563 1.03953 -1.04342 -3.13177 3.12833 1.04537 -1.04297 -2.65930 0.50060 1.50472 -1.61857 -0.56738 2.59252 0.12094 -3.02538 -3.04005 0.09681 -2.39779 0.78763 0.74857 -2.34920 0.05578 -3.10781 -3.12768 -0.00809 3.10800 -0.02515 0.00835 -3.12480 3.12270 -0.01364 0.00268 -3.13367 -0.00321 -3.14024 3.12989 -0.00714 -3.14099 0.00289 -0.00467 3.13921 3.14126 -0.00263 -0.00487 3.13443 0.00000 0.00000 -0.00002 -0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00000 -0.00002 0.00003 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00009 0.00000 -0.00009 0.00005 0.00001 0.00006 -0.00001 -0.00006 0.00012 -0.00003 0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 0.00002 0.00001 -0.00001 -0.00005 -0.00000 -0.00005 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00004 -0.00001 -0.00001 0.00004 0.00002 -0.00005 0.00001 0.00002 -0.00001 -0.00006 0.00005 -0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00003 0.00004 0.00003 -0.00005 -0.00003 -0.00002 0.00004 0.00003 0.00004 -0.00004 -0.00002 -0.00003 0.00002 0.00005 0.00003 -0.00006 0.00001 0.00005 -0.00003 0.00000 0.00002 -0.00003 0.00001 0.00002 -0.00002 -0.00006 0.00008 -0.00002 0.00002 -0.00000 -0.00001 -0.00001 0.00002 -0.00003 -0.00002 0.00004 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00003 -0.00000 0.00004 -0.00098 -0.00101 -0.00100 -0.00036 0.00005 0.00062 0.00077 0.00012 0.00027 -0.00017 0.00003 0.00029 0.00048 0.00008 -0.00008 0.00020 -0.00001 -0.00017 -0.00001 -0.00002 0.00003 -0.00002 0.00003 0.00007 0.00002 0.00003 0.00007 0.00002 0.00003 0.00002 0.00002 -0.00005 -0.00005 -0.00006 -0.00003 -0.00004 -0.00004 0.00003 0.00003 0.00002 0.00007 0.00008 0.00007 0.00005 0.00006 0.00004 -0.00023 -0.00022 -0.00022 -0.00020 -0.00019 -0.00019 -0.00019 -0.00018 -0.00018 0.00027 0.00012 0.00022 0.00008 0.00028 0.00013 -0.00011 -0.00012 0.00005 0.00003 0.00022 0.00018 0.00023 0.00020 -0.00009 -0.00007 -0.00005 -0.00003 0.00007 0.00004 0.00003 0.00000 0.00003 0.00004 0.00002 0.00002 -0.00001 0.00000 0.00002 0.00003 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00003 -0.00009 0.00000 -0.00009 0.00005 0.00001 0.00006 -0.00001 -0.00006 0.00012 -0.00003 0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 0.00002 0.00001 -0.00001 -0.00005 -0.00000 -0.00005 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00004 -0.00001 -0.00001 0.00004 0.00002 -0.00005 0.00001 0.00002 -0.00001 -0.00006 0.00005 -0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00003 0.00004 0.00003 -0.00005 -0.00003 -0.00002 0.00004 0.00003 0.00004 -0.00004 -0.00002 -0.00003 0.00002 0.00005 0.00003 -0.00006 0.00001 0.00005 -0.00003 0.00000 0.00002 -0.00003 0.00001 0.00002 -0.00002 -0.00006 0.00008 -0.00002 0.00002 -0.00000 -0.00001 -0.00001 0.00002 -0.00003 -0.00002 0.00004 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00003 -0.00000 0.00004 -0.00098 -0.00101 -0.00100 -0.00036 0.00005 0.00062 0.00077 0.00012 0.00027 -0.00017 0.00003 0.00029 0.00048 0.00008 -0.00008 0.00020 -0.00001 -0.00017 -0.00001 -0.00002 0.00003 -0.00002 0.00003 0.00007 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0.74880 -2.34900 0.05570 -3.10788 -3.12773 -0.00813 3.10807 -0.02511 0.00838 -3.12479 3.12274 -0.01360 0.00269 -3.13365 -0.00322 -3.14024 3.12991 -0.00711 -3.14100 0.00290 -0.00468 3.13922 3.14127 -0.00264 -0.00487 3.13440 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.002299 0.000389 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.739815e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 601 A 580 A 580 926 601 85 85 1956.9575031613 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0487512264 0.000000 5.407920 0.000000 5.217490 8.751406 0.000000 4.979098 6.814894 3.663095 0.000000 6.299449 7.610210 4.119845 1.365305 0.000000 6.236352 6.839390 5.833355 2.195842 2.265229 0.000000 5.333226 9.273496 2.407094 3.343079 3.960048 5.075791 0.000000 5.126237 8.425276 1.427360 2.489903 2.986645 4.565425 1.560244 0.000000 5.771486 9.299245 3.768547 3.126923 3.681968 4.245339 1.539173 2.540567 0.000000 6.702920 10.729568 2.856644 4.597139 4.883280 6.266882 1.540767 2.500555 2.506992 0.000000 4.404897 9.037037 2.864912 4.146529 5.082941 5.880839 1.537482 2.550127 2.515906 2.516894 0.000000 4.186823 6.944174 2.424426 1.424391 2.435141 3.584197 2.596453 1.522641 3.030178 3.897943 3.143823 0.000000 3.059480 6.031917 2.831255 2.410359 3.534921 4.317747 3.446994 2.519459 4.039379 4.783167 3.423900 1.338713 0.000000 2.742552 4.561107 4.252111 2.980333 4.088793 4.306423 4.812070 3.919419 5.150442 6.211841 4.692058 2.520528 1.471298 0.000000 4.971805 6.329203 4.881139 1.357622 2.218928 1.316271 4.168547 3.671261 3.543886 5.523773 4.764139 2.513845 3.116911 3.196004 0.000000 1.759259 4.006519 5.213406 4.173578 5.380764 5.241067 5.602007 4.977860 5.912026 7.043392 5.123054 3.679110 2.506901 1.402631 4.104607 0.000000 4.026964 4.012821 5.003717 3.113659 3.871754 3.999030 5.694794 4.592830 5.890381 7.033263 5.854016 3.145802 2.510698 1.404851 3.235492 2.392940 0.000000 6.874773 7.564585 5.387948 2.095047 1.320702 1.364549 4.904879 4.170325 4.256193 5.871346 5.977740 3.465662 4.434985 4.679758 2.096811 5.848426 4.269336 0.000000 2.704537 2.716876 6.536195 5.157817 6.267925 5.816271 6.944323 6.280913 7.135622 8.404576 6.486063 4.899941 3.794938 2.447712 4.864964 1.391712 2.784044 6.538943 0.000000 4.535092 2.727224 6.362683 4.327920 5.009403 4.707899 7.015047 5.970887 7.112381 8.390808 7.079779 4.502177 3.791364 2.442080 4.142912 2.776299 1.387365 5.150692 2.423193 0.000000 3.998093 1.753895 7.011426 5.203138 6.094208 5.567395 7.544254 6.683552 7.649185 8.987391 7.336194 5.214993 4.278077 2.807218 4.864260 2.391573 2.395620 6.221510 1.389408 1.392923 0.000000 6.113156 8.932825 2.078715 2.543501 2.496582 4.402779 2.157144 1.096483 2.762741 2.654117 3.475445 2.117559 3.313995 4.581530 3.796328 5.773962 4.980862 3.712871 7.000803 6.348531 7.228516 0.000000 6.361697 10.156370 4.561089 4.189661 4.711938 5.084260 2.165527 3.485439 1.093134 2.679056 2.802900 4.078464 4.990793 6.087146 4.455795 6.714381 6.900451 5.173594 7.931284 8.086529 8.533868 3.706119 0.000000 6.552257 9.568067 4.064089 2.982653 3.126393 3.852787 2.194144 2.734958 1.093901 2.818082 3.481194 3.241791 4.453965 5.513680 3.459315 6.445285 6.019377 3.614282 7.609522 7.242597 7.944549 2.511733 1.767844 0.000000 5.080683 8.429578 4.152959 2.730974 3.571482 3.625693 2.195750 2.887304 1.091804 3.474182 2.721729 2.805905 3.636883 4.518512 2.796323 5.162620 5.271396 3.960435 6.306222 6.391702 6.831818 3.268873 1.759826 1.770049 0.000000 7.463115 11.084378 3.263412 4.596127 4.571156 6.106032 2.186390 2.746423 2.743738 1.094812 3.479355 4.149870 5.225946 6.618111 5.568287 7.594860 7.254386 5.517967 8.916955 8.619919 9.356069 2.437091 2.985506 2.609905 3.785978 0.000000 6.783446 10.931890 2.509139 5.128341 5.425075 6.996599 2.184667 2.737313 3.469663 1.090667 2.775682 4.202188 4.902403 6.371701 6.177984 7.182884 7.228491 6.540526 8.563932 8.597564 9.178307 2.990533 3.702226 3.809756 4.336048 1.771444 0.000000 7.135630 11.419628 3.844779 5.372020 5.722521 6.861768 2.173801 3.466081 2.748043 1.093710 2.749256 4.741581 5.569183 6.959316 6.131900 7.663084 7.862157 6.586775 9.021534 9.188330 9.693923 3.669106 2.463283 3.188265 3.720378 1.768631 1.772797 0.000000 3.420953 8.079670 3.273000 3.798510 4.943422 5.419288 2.190240 2.828926 2.773071 3.483362 1.092940 2.849039 2.847354 3.908484 4.203000 4.176364 5.147316 5.725076 5.505895 6.278543 6.414401 3.829220 3.189422 3.757238 2.528978 4.340023 3.787886 3.756856 0.000000 5.028166 9.835866 3.852387 4.983201 5.887470 6.500305 2.166533 3.499153 2.746140 2.747645 1.093642 4.136832 4.448898 5.635437 5.446054 5.936009 6.819137 6.673686 7.257058 7.999706 8.176265 4.299238 2.587210 3.780011 3.015715 3.749486 3.114648 2.526099 1.765982 0.000000 4.462956 9.244094 2.527085 4.729134 5.620613 6.654113 2.182127 2.792098 3.476515 2.766252 1.091373 3.506684 3.562367 4.872367 5.501596 5.269372 6.069949 6.648875 6.649275 7.302971 7.537251 3.763076 3.790848 4.337575 3.747176 3.781570 2.577815 3.098398 1.770664 1.770654 0.000000 2.844712 6.576066 2.481583 3.362003 4.422228 5.350590 3.430178 2.664053 4.349111 4.622835 3.070690 2.056312 1.084013 2.185623 4.125199 2.813210 3.355734 5.421610 4.160125 4.543765 4.850833 3.625661 5.189846 4.912692 4.090449 5.228277 4.539900 5.372251 2.596739 4.107731 2.905370 0.000000 5.537516 8.537085 0.962750 3.748669 4.025910 5.905349 3.249999 1.958972 4.478467 3.659689 3.785752 2.615819 2.934696 4.202311 5.040155 5.278530 4.736701 5.333390 6.513461 6.071647 6.834590 2.292560 5.354163 4.615925 4.802098 3.869428 3.279174 4.698946 4.070303 4.799395 3.432852 2.694753 0.000000 4.233716 5.874700 5.199434 2.140522 3.244368 2.145680 4.366352 4.081306 3.752819 5.836783 4.619106 2.846142 3.077818 2.945857 1.078173 3.512693 3.259916 3.154926 4.231435 4.016338 4.434262 4.449890 4.544807 3.948696 2.794894 6.060599 6.474542 6.339354 3.861388 5.226293 5.382309 4.002677 5.458429 0.000000 4.887954 4.864365 4.728903 2.713764 3.128148 3.651502 5.527552 4.264725 5.717193 6.745503 5.957994 2.938477 2.713330 2.147077 3.098569 3.376303 1.083233 3.598726 3.867221 2.137273 3.376342 4.430836 6.781681 5.666078 5.237077 6.814799 6.949407 7.647985 5.410064 6.956116 6.181995 3.620414 4.341163 3.473893 0.000000 7.941060 8.266700 6.185992 3.135974 2.098963 2.154990 5.741171 5.007343 5.047308 6.539895 6.921309 4.453837 5.450123 5.671557 3.137130 6.858214 5.118362 1.079260 7.475218 5.893020 7.035012 4.379342 5.894062 4.251418 4.861784 6.035252 7.218574 7.246316 6.741882 7.585112 7.584441 6.422037 6.062749 4.166483 4.349986 0.000000 2.830369 2.863288 7.330100 6.108694 7.271242 6.700919 7.646904 7.121358 7.831238 9.108626 7.015350 5.799709 4.658444 3.423167 5.739280 2.152358 3.865068 7.512160 1.081035 3.404987 2.154290 7.908572 8.540625 8.392548 6.966954 9.698578 9.254418 9.648135 5.993505 7.691807 7.155137 4.879247 7.371458 4.987512 4.948252 8.459030 0.000000 5.616860 2.867749 7.063265 4.845159 5.276005 4.933957 7.772052 6.642514 7.806336 9.097783 7.978658 5.207276 4.661422 3.421847 4.639091 3.858146 2.151985 5.271831 3.400787 1.081867 2.151242 6.874921 8.807762 7.808886 7.116148 9.222332 9.320302 9.935282 7.225362 8.913012 8.216893 5.459150 6.677481 4.672746 2.470619 5.847680 4.296056 0.000000 C15H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2,19.2/rA:38ClClONN2N2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s3;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4247840 0.1594047 0.1302566 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= 580 RedAO= T EigKep= 1.09D-06 NBF= 580 NBsUse= 577 1.00D-06 EigRej= 7.55D-07 NBFU= 577 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= 593 593 593 593 593 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1741.99748485022 -1741.99748485016 0.000000000068 -1741.99748485 2 1.736325266293e+03 -8.011526050525e+03 2.576294547447e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605290170 LenY= 6604928368 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11745 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 80.14% of shell-pairs survive, threshold= 0.20 IRatSp=80. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 4.18D-14 1.00D-09 XBig12= 3.05D+02 1.07D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 4.18D-14 1.00D-09 XBig12= 5.99D+01 1.16D+00. 114 vectors produced by pass 2 Test12= 4.18D-14 1.00D-09 XBig12= 6.21D-01 7.15D-02. 114 vectors produced by pass 3 Test12= 4.18D-14 1.00D-09 XBig12= 3.55D-03 5.74D-03. 114 vectors produced by pass 4 Test12= 4.18D-14 1.00D-09 XBig12= 1.07D-05 3.40D-04. 105 vectors produced by pass 5 Test12= 4.18D-14 1.00D-09 XBig12= 2.18D-08 1.13D-05. 45 vectors produced by pass 6 Test12= 4.18D-14 1.00D-09 XBig12= 3.26D-11 4.23D-07. 4 vectors produced by pass 7 Test12= 4.18D-14 1.00D-09 XBig12= 4.42D-14 2.33D-08. 1 vectors produced by pass 8 Test12= 4.18D-14 1.00D-09 XBig12= 6.40D-17 1.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 725 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 297.308 2.247 230.597 -6.781 8.882 165.799 398.409 -0.674 368.821 -25.116 22.786 276.278 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT118327.300S Tue Jul 6 17:03:23 2021 -2.18181257e-01 -1.71744790e-01 4.45088609e-01 2.97308496e+02 2.24733257e+00 2.30596943e+02 -6.78092715e+00 8.88241786e+00 1.65799053e+02 -3.8662 -3.3100 -1.7487 -0.0019 -0.0012 -0.0008 25.8920 30.4329 35.7925 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.8844 30.4319 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-0.000003622 0.000004922 0.000005059 0.000003180 0.000000452 0.000001962 -0.000000875 0.000002730 0.000002123 0.000000027 -0.000001769 -0.000001541 -0.000000278 -0.000001348 0.000001159 -0.000000870 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2,19.2/rA:38ClClONN2N2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s3;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 6-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H17Cl2N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2,19.2/rA:38ClClONN2N2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s3;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/diniconazole_Z/gas/CONF5/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction diniconazole_Z CONF5 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 601 A 580 A 580 926 601 85 85 1956.9575031613 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0487512264 0.000000 5.407920 0.000000 5.217490 8.751406 0.000000 4.979098 6.814894 3.663095 0.000000 6.299449 7.610210 4.119845 1.365305 0.000000 6.236352 6.839390 5.833355 2.195842 2.265229 0.000000 5.333226 9.273496 2.407094 3.343079 3.960048 5.075791 0.000000 5.126237 8.425276 1.427360 2.489903 2.986645 4.565425 1.560244 0.000000 5.771486 9.299245 3.768547 3.126923 3.681968 4.245339 1.539173 2.540567 0.000000 6.702920 10.729568 2.856644 4.597139 4.883280 6.266882 1.540767 2.500555 2.506992 0.000000 4.404897 9.037037 2.864912 4.146529 5.082941 5.880839 1.537482 2.550127 2.515906 2.516894 0.000000 4.186823 6.944174 2.424426 1.424391 2.435141 3.584197 2.596453 1.522641 3.030178 3.897943 3.143823 0.000000 3.059480 6.031917 2.831255 2.410359 3.534921 4.317747 3.446994 2.519459 4.039379 4.783167 3.423900 1.338713 0.000000 2.742552 4.561107 4.252111 2.980333 4.088793 4.306423 4.812070 3.919419 5.150442 6.211841 4.692058 2.520528 1.471298 0.000000 4.971805 6.329203 4.881139 1.357622 2.218928 1.316271 4.168547 3.671261 3.543886 5.523773 4.764139 2.513845 3.116911 3.196004 0.000000 1.759259 4.006519 5.213406 4.173578 5.380764 5.241067 5.602007 4.977860 5.912026 7.043392 5.123054 3.679110 2.506901 1.402631 4.104607 0.000000 4.026964 4.012821 5.003717 3.113659 3.871754 3.999030 5.694794 4.592830 5.890381 7.033263 5.854016 3.145802 2.510698 1.404851 3.235492 2.392940 0.000000 6.874773 7.564585 5.387948 2.095047 1.320702 1.364549 4.904879 4.170325 4.256193 5.871346 5.977740 3.465662 4.434985 4.679758 2.096811 5.848426 4.269336 0.000000 2.704537 2.716876 6.536195 5.157817 6.267925 5.816271 6.944323 6.280913 7.135622 8.404576 6.486063 4.899941 3.794938 2.447712 4.864964 1.391712 2.784044 6.538943 0.000000 4.535092 2.727224 6.362683 4.327920 5.009403 4.707899 7.015047 5.970887 7.112381 8.390808 7.079779 4.502177 3.791364 2.442080 4.142912 2.776299 1.387365 5.150692 2.423193 0.000000 3.998093 1.753895 7.011426 5.203138 6.094208 5.567395 7.544254 6.683552 7.649185 8.987391 7.336194 5.214993 4.278077 2.807218 4.864260 2.391573 2.395620 6.221510 1.389408 1.392923 0.000000 6.113156 8.932825 2.078715 2.543501 2.496582 4.402779 2.157144 1.096483 2.762741 2.654117 3.475445 2.117559 3.313995 4.581530 3.796328 5.773962 4.980862 3.712871 7.000803 6.348531 7.228516 0.000000 6.361697 10.156370 4.561089 4.189661 4.711938 5.084260 2.165527 3.485439 1.093134 2.679056 2.802900 4.078464 4.990793 6.087146 4.455795 6.714381 6.900451 5.173594 7.931284 8.086529 8.533868 3.706119 0.000000 6.552257 9.568067 4.064089 2.982653 3.126393 3.852787 2.194144 2.734958 1.093901 2.818082 3.481194 3.241791 4.453965 5.513680 3.459315 6.445285 6.019377 3.614282 7.609522 7.242597 7.944549 2.511733 1.767844 0.000000 5.080683 8.429578 4.152959 2.730974 3.571482 3.625693 2.195750 2.887304 1.091804 3.474182 2.721729 2.805905 3.636883 4.518512 2.796323 5.162620 5.271396 3.960435 6.306222 6.391702 6.831818 3.268873 1.759826 1.770049 0.000000 7.463115 11.084378 3.263412 4.596127 4.571156 6.106032 2.186390 2.746423 2.743738 1.094812 3.479355 4.149870 5.225946 6.618111 5.568287 7.594860 7.254386 5.517967 8.916955 8.619919 9.356069 2.437091 2.985506 2.609905 3.785978 0.000000 6.783446 10.931890 2.509139 5.128341 5.425075 6.996599 2.184667 2.737313 3.469663 1.090667 2.775682 4.202188 4.902403 6.371701 6.177984 7.182884 7.228491 6.540526 8.563932 8.597564 9.178307 2.990533 3.702226 3.809756 4.336048 1.771444 0.000000 7.135630 11.419628 3.844779 5.372020 5.722521 6.861768 2.173801 3.466081 2.748043 1.093710 2.749256 4.741581 5.569183 6.959316 6.131900 7.663084 7.862157 6.586775 9.021534 9.188330 9.693923 3.669106 2.463283 3.188265 3.720378 1.768631 1.772797 0.000000 3.420953 8.079670 3.273000 3.798510 4.943422 5.419288 2.190240 2.828926 2.773071 3.483362 1.092940 2.849039 2.847354 3.908484 4.203000 4.176364 5.147316 5.725076 5.505895 6.278543 6.414401 3.829220 3.189422 3.757238 2.528978 4.340023 3.787886 3.756856 0.000000 5.028166 9.835866 3.852387 4.983201 5.887470 6.500305 2.166533 3.499153 2.746140 2.747645 1.093642 4.136832 4.448898 5.635437 5.446054 5.936009 6.819137 6.673686 7.257058 7.999706 8.176265 4.299238 2.587210 3.780011 3.015715 3.749486 3.114648 2.526099 1.765982 0.000000 4.462956 9.244094 2.527085 4.729134 5.620613 6.654113 2.182127 2.792098 3.476515 2.766252 1.091373 3.506684 3.562367 4.872367 5.501596 5.269372 6.069949 6.648875 6.649275 7.302971 7.537251 3.763076 3.790848 4.337575 3.747176 3.781570 2.577815 3.098398 1.770664 1.770654 0.000000 2.844712 6.576066 2.481583 3.362003 4.422228 5.350590 3.430178 2.664053 4.349111 4.622835 3.070690 2.056312 1.084013 2.185623 4.125199 2.813210 3.355734 5.421610 4.160125 4.543765 4.850833 3.625661 5.189846 4.912692 4.090449 5.228277 4.539900 5.372251 2.596739 4.107731 2.905370 0.000000 5.537516 8.537085 0.962750 3.748669 4.025910 5.905349 3.249999 1.958972 4.478467 3.659689 3.785752 2.615819 2.934696 4.202311 5.040155 5.278530 4.736701 5.333390 6.513461 6.071647 6.834590 2.292560 5.354163 4.615925 4.802098 3.869428 3.279174 4.698946 4.070303 4.799395 3.432852 2.694753 0.000000 4.233716 5.874700 5.199434 2.140522 3.244368 2.145680 4.366352 4.081306 3.752819 5.836783 4.619106 2.846142 3.077818 2.945857 1.078173 3.512693 3.259916 3.154926 4.231435 4.016338 4.434262 4.449890 4.544807 3.948696 2.794894 6.060599 6.474542 6.339354 3.861388 5.226293 5.382309 4.002677 5.458429 0.000000 4.887954 4.864365 4.728903 2.713764 3.128148 3.651502 5.527552 4.264725 5.717193 6.745503 5.957994 2.938477 2.713330 2.147077 3.098569 3.376303 1.083233 3.598726 3.867221 2.137273 3.376342 4.430836 6.781681 5.666078 5.237077 6.814799 6.949407 7.647985 5.410064 6.956116 6.181995 3.620414 4.341163 3.473893 0.000000 7.941060 8.266700 6.185992 3.135974 2.098963 2.154990 5.741171 5.007343 5.047308 6.539895 6.921309 4.453837 5.450123 5.671557 3.137130 6.858214 5.118362 1.079260 7.475218 5.893020 7.035012 4.379342 5.894062 4.251418 4.861784 6.035252 7.218574 7.246316 6.741882 7.585112 7.584441 6.422037 6.062749 4.166483 4.349986 0.000000 2.830369 2.863288 7.330100 6.108694 7.271242 6.700919 7.646904 7.121358 7.831238 9.108626 7.015350 5.799709 4.658444 3.423167 5.739280 2.152358 3.865068 7.512160 1.081035 3.404987 2.154290 7.908572 8.540625 8.392548 6.966954 9.698578 9.254418 9.648135 5.993505 7.691807 7.155137 4.879247 7.371458 4.987512 4.948252 8.459030 0.000000 5.616860 2.867749 7.063265 4.845159 5.276005 4.933957 7.772052 6.642514 7.806336 9.097783 7.978658 5.207276 4.661422 3.421847 4.639091 3.858146 2.151985 5.271831 3.400787 1.081867 2.151242 6.874921 8.807762 7.808886 7.116148 9.222332 9.320302 9.935282 7.225362 8.913012 8.216893 5.459150 6.677481 4.672746 2.470619 5.847680 4.296056 0.000000 C15H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2,19.2/rA:38ClClONN2N2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s3;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4247840 0.1594047 0.1302566 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= 580 RedAO= T EigKep= 1.09D-06 NBF= 580 NBsUse= 577 1.00D-06 EigRej= 7.55D-07 NBFU= 577 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= 595 595 595 595 595 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1741.99748485022 -1741.99748485 1 1.736325266230e+03 -8.011526050958e+03 2.576294547943e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605290170 LenY= 6604928368 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT912.800S Tue Jul 6 17:04:23 2021 GINC-COPERNICIO PAULAPLA 06-Jul-2021 0 Wavefunction diniconazole_Z CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1741.9974849 RMSD=4.090e-09 Dipole=0.199251,0.2405035,0.4214978 Quadrupole=-0.3623333,-3.3346967,3.6970299,-1.1669694,-1.5717807,-4.7290751 PG=C01 [X(C15H17Cl2N3O1)] 0 -1.2514290477 2.6200478583 -1.1638980663 0 -5.4819267421 -0.5708881675 -0.0838888923 0 2.8049372112 1.4297574733 1.8940921312 0 1.2699300562 -1.4442554012 0.2201542895 0 1.8173715015 -2.4577149715 0.9531374193 0 0.7492612885 -3.2792401185 -0.867713962 0 3.6855328758 0.8162770242 -0.2605068813 0 2.8275507795 0.3529016314 0.9574879047 0 3.729379247 -0.2910429169 -1.3286704971 0 5.1153717979 1.0747225157 0.2520635498 0 3.1136057745 2.105378842 -0.872851661 0 1.4101207687 -0.0814922682 0.6101709199 0 0.3593256089 0.7473686416 0.6413613078 0 -1.0573159928 0.4044310579 0.4407683513 0 0.6418282513 -1.9673665173 -0.8638102577 0 -1.902074553 1.2104156784 -0.3364988518 0 -1.6382678404 -0.7148338581 1.0599186468 0 1.4716038037 -3.5291396167 0.2626685046 0 -3.2535923833 0.9249794511 -0.5061715124 0 -2.9822304402 -1.0238689544 0.9081189715 0 -3.7805904415 -0.1972362154 0.1210133605 0 3.3274557713 -0.5193615496 1.3951258027 0 4.4574371815 -0.0264328165 -2.09993944 0 4.026532451 -1.2538438265 -0.9028361712 0 2.7648422599 -0.4209842502 -1.82346351 0 5.5523608064 0.1625487471 0.6711021923 0 5.1220484776 1.8440718215 1.0251171937 0 5.7549409079 1.4047000608 -0.5715066382 0 2.1026380706 1.9536940273 -1.2594445294 0 3.7437718502 2.429006544 -1.7060432987 0 3.0818031865 2.9095042546 -0.1356504469 0 0.586187325 1.7882161663 0.8419951258 0 2.4060916994 1.1154676613 2.7120358319 0 0.1404525918 -1.3549198771 -1.5959226831 0 -1.0157851083 -1.348501578 1.6798984196 0 1.7486845698 -4.5223485163 0.5813611253 0 -3.8764152124 1.5625388885 -1.1179283483 0 -3.409379763 -1.8903395355 1.3951592946 Gaussian 16 6-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H17Cl2N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2,19.2/rA:38ClClONN2N2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s3;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/diniconazole_Z/gas/CONF5/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 diniconazole_Z CONF5 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 601 A 580 A 580 926 601 85 85 1956.9575031613 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0487512264 0.000000 5.407920 0.000000 5.217490 8.751406 0.000000 4.979098 6.814894 3.663095 0.000000 6.299449 7.610210 4.119845 1.365305 0.000000 6.236352 6.839390 5.833355 2.195842 2.265229 0.000000 5.333226 9.273496 2.407094 3.343079 3.960048 5.075791 0.000000 5.126237 8.425276 1.427360 2.489903 2.986645 4.565425 1.560244 0.000000 5.771486 9.299245 3.768547 3.126923 3.681968 4.245339 1.539173 2.540567 0.000000 6.702920 10.729568 2.856644 4.597139 4.883280 6.266882 1.540767 2.500555 2.506992 0.000000 4.404897 9.037037 2.864912 4.146529 5.082941 5.880839 1.537482 2.550127 2.515906 2.516894 0.000000 4.186823 6.944174 2.424426 1.424391 2.435141 3.584197 2.596453 1.522641 3.030178 3.897943 3.143823 0.000000 3.059480 6.031917 2.831255 2.410359 3.534921 4.317747 3.446994 2.519459 4.039379 4.783167 3.423900 1.338713 0.000000 2.742552 4.561107 4.252111 2.980333 4.088793 4.306423 4.812070 3.919419 5.150442 6.211841 4.692058 2.520528 1.471298 0.000000 4.971805 6.329203 4.881139 1.357622 2.218928 1.316271 4.168547 3.671261 3.543886 5.523773 4.764139 2.513845 3.116911 3.196004 0.000000 1.759259 4.006519 5.213406 4.173578 5.380764 5.241067 5.602007 4.977860 5.912026 7.043392 5.123054 3.679110 2.506901 1.402631 4.104607 0.000000 4.026964 4.012821 5.003717 3.113659 3.871754 3.999030 5.694794 4.592830 5.890381 7.033263 5.854016 3.145802 2.510698 1.404851 3.235492 2.392940 0.000000 6.874773 7.564585 5.387948 2.095047 1.320702 1.364549 4.904879 4.170325 4.256193 5.871346 5.977740 3.465662 4.434985 4.679758 2.096811 5.848426 4.269336 0.000000 2.704537 2.716876 6.536195 5.157817 6.267925 5.816271 6.944323 6.280913 7.135622 8.404576 6.486063 4.899941 3.794938 2.447712 4.864964 1.391712 2.784044 6.538943 0.000000 4.535092 2.727224 6.362683 4.327920 5.009403 4.707899 7.015047 5.970887 7.112381 8.390808 7.079779 4.502177 3.791364 2.442080 4.142912 2.776299 1.387365 5.150692 2.423193 0.000000 3.998093 1.753895 7.011426 5.203138 6.094208 5.567395 7.544254 6.683552 7.649185 8.987391 7.336194 5.214993 4.278077 2.807218 4.864260 2.391573 2.395620 6.221510 1.389408 1.392923 0.000000 6.113156 8.932825 2.078715 2.543501 2.496582 4.402779 2.157144 1.096483 2.762741 2.654117 3.475445 2.117559 3.313995 4.581530 3.796328 5.773962 4.980862 3.712871 7.000803 6.348531 7.228516 0.000000 6.361697 10.156370 4.561089 4.189661 4.711938 5.084260 2.165527 3.485439 1.093134 2.679056 2.802900 4.078464 4.990793 6.087146 4.455795 6.714381 6.900451 5.173594 7.931284 8.086529 8.533868 3.706119 0.000000 6.552257 9.568067 4.064089 2.982653 3.126393 3.852787 2.194144 2.734958 1.093901 2.818082 3.481194 3.241791 4.453965 5.513680 3.459315 6.445285 6.019377 3.614282 7.609522 7.242597 7.944549 2.511733 1.767844 0.000000 5.080683 8.429578 4.152959 2.730974 3.571482 3.625693 2.195750 2.887304 1.091804 3.474182 2.721729 2.805905 3.636883 4.518512 2.796323 5.162620 5.271396 3.960435 6.306222 6.391702 6.831818 3.268873 1.759826 1.770049 0.000000 7.463115 11.084378 3.263412 4.596127 4.571156 6.106032 2.186390 2.746423 2.743738 1.094812 3.479355 4.149870 5.225946 6.618111 5.568287 7.594860 7.254386 5.517967 8.916955 8.619919 9.356069 2.437091 2.985506 2.609905 3.785978 0.000000 6.783446 10.931890 2.509139 5.128341 5.425075 6.996599 2.184667 2.737313 3.469663 1.090667 2.775682 4.202188 4.902403 6.371701 6.177984 7.182884 7.228491 6.540526 8.563932 8.597564 9.178307 2.990533 3.702226 3.809756 4.336048 1.771444 0.000000 7.135630 11.419628 3.844779 5.372020 5.722521 6.861768 2.173801 3.466081 2.748043 1.093710 2.749256 4.741581 5.569183 6.959316 6.131900 7.663084 7.862157 6.586775 9.021534 9.188330 9.693923 3.669106 2.463283 3.188265 3.720378 1.768631 1.772797 0.000000 3.420953 8.079670 3.273000 3.798510 4.943422 5.419288 2.190240 2.828926 2.773071 3.483362 1.092940 2.849039 2.847354 3.908484 4.203000 4.176364 5.147316 5.725076 5.505895 6.278543 6.414401 3.829220 3.189422 3.757238 2.528978 4.340023 3.787886 3.756856 0.000000 5.028166 9.835866 3.852387 4.983201 5.887470 6.500305 2.166533 3.499153 2.746140 2.747645 1.093642 4.136832 4.448898 5.635437 5.446054 5.936009 6.819137 6.673686 7.257058 7.999706 8.176265 4.299238 2.587210 3.780011 3.015715 3.749486 3.114648 2.526099 1.765982 0.000000 4.462956 9.244094 2.527085 4.729134 5.620613 6.654113 2.182127 2.792098 3.476515 2.766252 1.091373 3.506684 3.562367 4.872367 5.501596 5.269372 6.069949 6.648875 6.649275 7.302971 7.537251 3.763076 3.790848 4.337575 3.747176 3.781570 2.577815 3.098398 1.770664 1.770654 0.000000 2.844712 6.576066 2.481583 3.362003 4.422228 5.350590 3.430178 2.664053 4.349111 4.622835 3.070690 2.056312 1.084013 2.185623 4.125199 2.813210 3.355734 5.421610 4.160125 4.543765 4.850833 3.625661 5.189846 4.912692 4.090449 5.228277 4.539900 5.372251 2.596739 4.107731 2.905370 0.000000 5.537516 8.537085 0.962750 3.748669 4.025910 5.905349 3.249999 1.958972 4.478467 3.659689 3.785752 2.615819 2.934696 4.202311 5.040155 5.278530 4.736701 5.333390 6.513461 6.071647 6.834590 2.292560 5.354163 4.615925 4.802098 3.869428 3.279174 4.698946 4.070303 4.799395 3.432852 2.694753 0.000000 4.233716 5.874700 5.199434 2.140522 3.244368 2.145680 4.366352 4.081306 3.752819 5.836783 4.619106 2.846142 3.077818 2.945857 1.078173 3.512693 3.259916 3.154926 4.231435 4.016338 4.434262 4.449890 4.544807 3.948696 2.794894 6.060599 6.474542 6.339354 3.861388 5.226293 5.382309 4.002677 5.458429 0.000000 4.887954 4.864365 4.728903 2.713764 3.128148 3.651502 5.527552 4.264725 5.717193 6.745503 5.957994 2.938477 2.713330 2.147077 3.098569 3.376303 1.083233 3.598726 3.867221 2.137273 3.376342 4.430836 6.781681 5.666078 5.237077 6.814799 6.949407 7.647985 5.410064 6.956116 6.181995 3.620414 4.341163 3.473893 0.000000 7.941060 8.266700 6.185992 3.135974 2.098963 2.154990 5.741171 5.007343 5.047308 6.539895 6.921309 4.453837 5.450123 5.671557 3.137130 6.858214 5.118362 1.079260 7.475218 5.893020 7.035012 4.379342 5.894062 4.251418 4.861784 6.035252 7.218574 7.246316 6.741882 7.585112 7.584441 6.422037 6.062749 4.166483 4.349986 0.000000 2.830369 2.863288 7.330100 6.108694 7.271242 6.700919 7.646904 7.121358 7.831238 9.108626 7.015350 5.799709 4.658444 3.423167 5.739280 2.152358 3.865068 7.512160 1.081035 3.404987 2.154290 7.908572 8.540625 8.392548 6.966954 9.698578 9.254418 9.648135 5.993505 7.691807 7.155137 4.879247 7.371458 4.987512 4.948252 8.459030 0.000000 5.616860 2.867749 7.063265 4.845159 5.276005 4.933957 7.772052 6.642514 7.806336 9.097783 7.978658 5.207276 4.661422 3.421847 4.639091 3.858146 2.151985 5.271831 3.400787 1.081867 2.151242 6.874921 8.807762 7.808886 7.116148 9.222332 9.320302 9.935282 7.225362 8.913012 8.216893 5.459150 6.677481 4.672746 2.470619 5.847680 4.296056 0.000000 C15H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2,19.2/rA:38ClClONN2N2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s3;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4247840 0.1594047 0.1302566 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= 580 RedAO= T EigKep= 1.09D-06 NBF= 580 NBsUse= 577 1.00D-06 EigRej= 7.55D-07 NBFU= 577 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= 595 595 595 595 595 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1741.99748485022 -1741.99748484997 0.000000000252 -1741.99748485 2 1.736325266241e+03 -8.011526050814e+03 2.576294547788e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605290170 LenY= 6604928368 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 4.3507 284.98 0.3384 0.000 85 86 0.68271 85 87 0.12393 -1741.83760128 2 Singlet-A 4.5990 269.59 0.0350 0.000 84 86 -0.43556 85 86 -0.11688 85 87 0.52565 3 Singlet-A 5.0450 245.75 0.0402 0.000 83 86 0.38927 84 86 0.44159 85 87 0.28444 85 88 0.22210 4 Singlet-A 5.2726 235.15 0.0568 0.000 82 86 0.17621 83 86 0.52394 84 86 -0.25189 85 87 -0.28307 5 Singlet-A 5.2919 234.29 0.0675 0.000 81 86 -0.13216 81 88 0.10143 82 86 -0.40458 84 86 -0.14472 85 87 -0.11893 85 88 0.49949 6 Singlet-A 5.3167 233.20 0.0139 0.000 81 86 0.52632 81 88 -0.11701 82 86 0.24387 82 88 -0.10983 83 86 -0.10508 85 88 0.32829 7 Singlet-A 5.4719 226.58 0.0015 0.000 85 89 0.68482 8 Singlet-A 5.5615 222.93 0.0401 0.000 80 86 -0.10397 81 86 -0.37669 82 86 0.41810 84 87 0.27287 85 88 0.20556 85 92 0.15474 9 Singlet-A 5.6086 221.06 0.0032 0.000 80 86 0.67546 84 87 0.12806 10 Singlet-A 5.7817 214.44 0.0795 0.000 81 87 0.10473 82 86 -0.10396 82 87 -0.18788 83 86 0.11374 83 87 0.38161 84 87 0.39140 84 88 0.28290 PT48059.700S Tue Jul 6 17:54:49 2021 GINC-COPERNICIO PAULAPLA 06-Jul-2021 0 Electronic spectrum diniconazole_Z CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1741.9974848 RMSD=6.719e-10 PG=C01 [X(C15H17Cl2N3O1)] 0 -1.2514290477 2.6200478583 -1.1638980663 0 -5.4819267421 -0.5708881675 -0.0838888923 0 2.8049372112 1.4297574733 1.8940921312 0 1.2699300562 -1.4442554012 0.2201542895 0 1.8173715015 -2.4577149715 0.9531374193 0 0.7492612885 -3.2792401185 -0.867713962 0 3.6855328758 0.8162770242 -0.2605068813 0 2.8275507795 0.3529016314 0.9574879047 0 3.729379247 -0.2910429169 -1.3286704971 0 5.1153717979 1.0747225157 0.2520635498 0 3.1136057745 2.105378842 -0.872851661 0 1.4101207687 -0.0814922682 0.6101709199 0 0.3593256089 0.7473686416 0.6413613078 0 -1.0573159928 0.4044310579 0.4407683513 0 0.6418282513 -1.9673665173 -0.8638102577 0 -1.902074553 1.2104156784 -0.3364988518 0 -1.6382678404 -0.7148338581 1.0599186468 0 1.4716038037 -3.5291396167 0.2626685046 0 -3.2535923833 0.9249794511 -0.5061715124 0 -2.9822304402 -1.0238689544 0.9081189715 0 -3.7805904415 -0.1972362154 0.1210133605 0 3.3274557713 -0.5193615496 1.3951258027 0 4.4574371815 -0.0264328165 -2.09993944 0 4.026532451 -1.2538438265 -0.9028361712 0 2.7648422599 -0.4209842502 -1.82346351 0 5.5523608064 0.1625487471 0.6711021923 0 5.1220484776 1.8440718215 1.0251171937 0 5.7549409079 1.4047000608 -0.5715066382 0 2.1026380706 1.9536940273 -1.2594445294 0 3.7437718502 2.429006544 -1.7060432987 0 3.0818031865 2.9095042546 -0.1356504469 0 0.586187325 1.7882161663 0.8419951258 0 2.4060916994 1.1154676613 2.7120358319 0 0.1404525918 -1.3549198771 -1.5959226831 0 -1.0157851083 -1.348501578 1.6798984196 0 1.7486845698 -4.5223485163 0.5813611253 0 -3.8764152124 1.5625388885 -1.1179283483 0 -3.409379763 -1.8903395355 1.3951592946 Gaussian 16 6-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H17Cl2N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2,19.2/rA:38ClClONN2N2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s3;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/diniconazole_Z/gas/CONF5/opt- #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point diniconazole_Z CONF5 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1114 A 988 A 988 1439 1114 85 85 1956.9575031613 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0487512264 0.000000 5.407920 0.000000 5.217490 8.751406 0.000000 4.979098 6.814894 3.663095 0.000000 6.299449 7.610210 4.119845 1.365305 0.000000 6.236352 6.839390 5.833355 2.195842 2.265229 0.000000 5.333226 9.273496 2.407094 3.343079 3.960048 5.075791 0.000000 5.126237 8.425276 1.427360 2.489903 2.986645 4.565425 1.560244 0.000000 5.771486 9.299245 3.768547 3.126923 3.681968 4.245339 1.539173 2.540567 0.000000 6.702920 10.729568 2.856644 4.597139 4.883280 6.266882 1.540767 2.500555 2.506992 0.000000 4.404897 9.037037 2.864912 4.146529 5.082941 5.880839 1.537482 2.550127 2.515906 2.516894 0.000000 4.186823 6.944174 2.424426 1.424391 2.435141 3.584197 2.596453 1.522641 3.030178 3.897943 3.143823 0.000000 3.059480 6.031917 2.831255 2.410359 3.534921 4.317747 3.446994 2.519459 4.039379 4.783167 3.423900 1.338713 0.000000 2.742552 4.561107 4.252111 2.980333 4.088793 4.306423 4.812070 3.919419 5.150442 6.211841 4.692058 2.520528 1.471298 0.000000 4.971805 6.329203 4.881139 1.357622 2.218928 1.316271 4.168547 3.671261 3.543886 5.523773 4.764139 2.513845 3.116911 3.196004 0.000000 1.759259 4.006519 5.213406 4.173578 5.380764 5.241067 5.602007 4.977860 5.912026 7.043392 5.123054 3.679110 2.506901 1.402631 4.104607 0.000000 4.026964 4.012821 5.003717 3.113659 3.871754 3.999030 5.694794 4.592830 5.890381 7.033263 5.854016 3.145802 2.510698 1.404851 3.235492 2.392940 0.000000 6.874773 7.564585 5.387948 2.095047 1.320702 1.364549 4.904879 4.170325 4.256193 5.871346 5.977740 3.465662 4.434985 4.679758 2.096811 5.848426 4.269336 0.000000 2.704537 2.716876 6.536195 5.157817 6.267925 5.816271 6.944323 6.280913 7.135622 8.404576 6.486063 4.899941 3.794938 2.447712 4.864964 1.391712 2.784044 6.538943 0.000000 4.535092 2.727224 6.362683 4.327920 5.009403 4.707899 7.015047 5.970887 7.112381 8.390808 7.079779 4.502177 3.791364 2.442080 4.142912 2.776299 1.387365 5.150692 2.423193 0.000000 3.998093 1.753895 7.011426 5.203138 6.094208 5.567395 7.544254 6.683552 7.649185 8.987391 7.336194 5.214993 4.278077 2.807218 4.864260 2.391573 2.395620 6.221510 1.389408 1.392923 0.000000 6.113156 8.932825 2.078715 2.543501 2.496582 4.402779 2.157144 1.096483 2.762741 2.654117 3.475445 2.117559 3.313995 4.581530 3.796328 5.773962 4.980862 3.712871 7.000803 6.348531 7.228516 0.000000 6.361697 10.156370 4.561089 4.189661 4.711938 5.084260 2.165527 3.485439 1.093134 2.679056 2.802900 4.078464 4.990793 6.087146 4.455795 6.714381 6.900451 5.173594 7.931284 8.086529 8.533868 3.706119 0.000000 6.552257 9.568067 4.064089 2.982653 3.126393 3.852787 2.194144 2.734958 1.093901 2.818082 3.481194 3.241791 4.453965 5.513680 3.459315 6.445285 6.019377 3.614282 7.609522 7.242597 7.944549 2.511733 1.767844 0.000000 5.080683 8.429578 4.152959 2.730974 3.571482 3.625693 2.195750 2.887304 1.091804 3.474182 2.721729 2.805905 3.636883 4.518512 2.796323 5.162620 5.271396 3.960435 6.306222 6.391702 6.831818 3.268873 1.759826 1.770049 0.000000 7.463115 11.084378 3.263412 4.596127 4.571156 6.106032 2.186390 2.746423 2.743738 1.094812 3.479355 4.149870 5.225946 6.618111 5.568287 7.594860 7.254386 5.517967 8.916955 8.619919 9.356069 2.437091 2.985506 2.609905 3.785978 0.000000 6.783446 10.931890 2.509139 5.128341 5.425075 6.996599 2.184667 2.737313 3.469663 1.090667 2.775682 4.202188 4.902403 6.371701 6.177984 7.182884 7.228491 6.540526 8.563932 8.597564 9.178307 2.990533 3.702226 3.809756 4.336048 1.771444 0.000000 7.135630 11.419628 3.844779 5.372020 5.722521 6.861768 2.173801 3.466081 2.748043 1.093710 2.749256 4.741581 5.569183 6.959316 6.131900 7.663084 7.862157 6.586775 9.021534 9.188330 9.693923 3.669106 2.463283 3.188265 3.720378 1.768631 1.772797 0.000000 3.420953 8.079670 3.273000 3.798510 4.943422 5.419288 2.190240 2.828926 2.773071 3.483362 1.092940 2.849039 2.847354 3.908484 4.203000 4.176364 5.147316 5.725076 5.505895 6.278543 6.414401 3.829220 3.189422 3.757238 2.528978 4.340023 3.787886 3.756856 0.000000 5.028166 9.835866 3.852387 4.983201 5.887470 6.500305 2.166533 3.499153 2.746140 2.747645 1.093642 4.136832 4.448898 5.635437 5.446054 5.936009 6.819137 6.673686 7.257058 7.999706 8.176265 4.299238 2.587210 3.780011 3.015715 3.749486 3.114648 2.526099 1.765982 0.000000 4.462956 9.244094 2.527085 4.729134 5.620613 6.654113 2.182127 2.792098 3.476515 2.766252 1.091373 3.506684 3.562367 4.872367 5.501596 5.269372 6.069949 6.648875 6.649275 7.302971 7.537251 3.763076 3.790848 4.337575 3.747176 3.781570 2.577815 3.098398 1.770664 1.770654 0.000000 2.844712 6.576066 2.481583 3.362003 4.422228 5.350590 3.430178 2.664053 4.349111 4.622835 3.070690 2.056312 1.084013 2.185623 4.125199 2.813210 3.355734 5.421610 4.160125 4.543765 4.850833 3.625661 5.189846 4.912692 4.090449 5.228277 4.539900 5.372251 2.596739 4.107731 2.905370 0.000000 5.537516 8.537085 0.962750 3.748669 4.025910 5.905349 3.249999 1.958972 4.478467 3.659689 3.785752 2.615819 2.934696 4.202311 5.040155 5.278530 4.736701 5.333390 6.513461 6.071647 6.834590 2.292560 5.354163 4.615925 4.802098 3.869428 3.279174 4.698946 4.070303 4.799395 3.432852 2.694753 0.000000 4.233716 5.874700 5.199434 2.140522 3.244368 2.145680 4.366352 4.081306 3.752819 5.836783 4.619106 2.846142 3.077818 2.945857 1.078173 3.512693 3.259916 3.154926 4.231435 4.016338 4.434262 4.449890 4.544807 3.948696 2.794894 6.060599 6.474542 6.339354 3.861388 5.226293 5.382309 4.002677 5.458429 0.000000 4.887954 4.864365 4.728903 2.713764 3.128148 3.651502 5.527552 4.264725 5.717193 6.745503 5.957994 2.938477 2.713330 2.147077 3.098569 3.376303 1.083233 3.598726 3.867221 2.137273 3.376342 4.430836 6.781681 5.666078 5.237077 6.814799 6.949407 7.647985 5.410064 6.956116 6.181995 3.620414 4.341163 3.473893 0.000000 7.941060 8.266700 6.185992 3.135974 2.098963 2.154990 5.741171 5.007343 5.047308 6.539895 6.921309 4.453837 5.450123 5.671557 3.137130 6.858214 5.118362 1.079260 7.475218 5.893020 7.035012 4.379342 5.894062 4.251418 4.861784 6.035252 7.218574 7.246316 6.741882 7.585112 7.584441 6.422037 6.062749 4.166483 4.349986 0.000000 2.830369 2.863288 7.330100 6.108694 7.271242 6.700919 7.646904 7.121358 7.831238 9.108626 7.015350 5.799709 4.658444 3.423167 5.739280 2.152358 3.865068 7.512160 1.081035 3.404987 2.154290 7.908572 8.540625 8.392548 6.966954 9.698578 9.254418 9.648135 5.993505 7.691807 7.155137 4.879247 7.371458 4.987512 4.948252 8.459030 0.000000 5.616860 2.867749 7.063265 4.845159 5.276005 4.933957 7.772052 6.642514 7.806336 9.097783 7.978658 5.207276 4.661422 3.421847 4.639091 3.858146 2.151985 5.271831 3.400787 1.081867 2.151242 6.874921 8.807762 7.808886 7.116148 9.222332 9.320302 9.935282 7.225362 8.913012 8.216893 5.459150 6.677481 4.672746 2.470619 5.847680 4.296056 0.000000 C15H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2,19.2/rA:38ClClONN2N2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s3;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4247840 0.1594047 0.1302566 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= 988 RedAO= T EigKep= 1.12D-06 NBF= 988 NBsUse= 983 1.00D-06 EigRej= 9.69D-07 NBFU= 983 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= 1099 1091 1091 1096 1099 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1742.00232586840 -1742.06322116547 -0.060895297075 -1742.06301859593 0.000202569542 -1742.06363917185 -0.000620575916 -1742.06366987798 -0.000030706129 -1742.06367491331 -0.000005035327 -1742.06367628722 -0.000001373917 -1742.06367635202 -0.000000064800 -1742.06367636782 -0.000000015797 -1742.06367636870 -0.000000000882 -1742.06367636896 -0.000000000256 -1742.06367636865 0.000000000312 -1742.06367636883 -0.000000000186 -1742.06367637 13 1.736038879011e+03 -8.011682321152e+03 2.576671013838e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603518806 LenY= 6602276696 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. PT52461.300S Tue Jul 6 18:49:34 2021 GINC-COPERNICIO PAULAPLA 06-Jul-2021 0 Single Point diniconazole_Z CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1742.0636764 RMSD=4.213e-09 Dipole=0.2094691,0.2556238,0.4190354 Quadrupole=-0.4238879,-3.2286689,3.6525568,-1.0921794,-1.5335488,-4.4759656 PG=C01 [X(C15H17Cl2N3O1)] 0 -1.2514290477 2.6200478583 -1.1638980663 0 -5.4819267421 -0.5708881675 -0.0838888923 0 2.8049372112 1.4297574733 1.8940921312 0 1.2699300562 -1.4442554012 0.2201542895 0 1.8173715015 -2.4577149715 0.9531374193 0 0.7492612885 -3.2792401185 -0.867713962 0 3.6855328758 0.8162770242 -0.2605068813 0 2.8275507795 0.3529016314 0.9574879047 0 3.729379247 -0.2910429169 -1.3286704971 0 5.1153717979 1.0747225157 0.2520635498 0 3.1136057745 2.105378842 -0.872851661 0 1.4101207687 -0.0814922682 0.6101709199 0 0.3593256089 0.7473686416 0.6413613078 0 -1.0573159928 0.4044310579 0.4407683513 0 0.6418282513 -1.9673665173 -0.8638102577 0 -1.902074553 1.2104156784 -0.3364988518 0 -1.6382678404 -0.7148338581 1.0599186468 0 1.4716038037 -3.5291396167 0.2626685046 0 -3.2535923833 0.9249794511 -0.5061715124 0 -2.9822304402 -1.0238689544 0.9081189715 0 -3.7805904415 -0.1972362154 0.1210133605 0 3.3274557713 -0.5193615496 1.3951258027 0 4.4574371815 -0.0264328165 -2.09993944 0 4.026532451 -1.2538438265 -0.9028361712 0 2.7648422599 -0.4209842502 -1.82346351 0 5.5523608064 0.1625487471 0.6711021923 0 5.1220484776 1.8440718215 1.0251171937 0 5.7549409079 1.4047000608 -0.5715066382 0 2.1026380706 1.9536940273 -1.2594445294 0 3.7437718502 2.429006544 -1.7060432987 0 3.0818031865 2.9095042546 -0.1356504469 0 0.586187325 1.7882161663 0.8419951258 0 2.4060916994 1.1154676613 2.7120358319 0 0.1404525918 -1.3549198771 -1.5959226831 0 -1.0157851083 -1.348501578 1.6798984196 0 1.7486845698 -4.5223485163 0.5813611253 0 -3.8764152124 1.5625388885 -1.1179283483 0 -3.409379763 -1.8903395355 1.3951592946