Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization propiconazole_RR CONF61 gas EM64L-G16RevC.01 6-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 89 89 602 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C15H17Cl2N3O2)] C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 325.08539999999977 0 1 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2617303/Gau-47702.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2617303/" chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF61/opt- #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 propiconazole_RR CONF61 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 39 35 35 16 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 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 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 -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 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7321 1.7234 1.3973 1.4195 1.3978 1.4106 1.3364 1.4361 1.3426 1.3098 1.3069 1.3502 1.5412 1.5247 1.5226 1.5228 1.0927 1.0911 1.0962 1.5254 1.0943 1.0956 1.0895 1.0898 1.3931 1.3922 1.5223 1.0909 1.0923 1.3874 1.3831 1.0801 1.0898 1.0902 1.0917 1.383 1.0806 1.3838 1.0806 1.0796 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 108.7489 108.7594 121.5015 109.583 128.8085 102.6427 102.5463 107.2189 107.1502 112.6494 110.211 108.5994 110.9405 101.1367 112.7269 106.9489 113.5527 111.6638 110.3412 102.7525 108.8082 111.1944 113.6608 111.877 108.4496 114.5954 109.6941 107.3115 109.3202 109.4104 106.1592 112.3546 108.9329 108.2614 109.9216 109.2935 107.966 123.1162 119.6691 117.1465 114.1199 109.657 107.9231 109.5769 109.2816 105.9505 122.063 116.1733 121.7597 122.1528 119.1058 118.7405 110.9303 112.0116 111.5509 106.9532 107.3597 107.7929 119.2759 120.1052 120.6185 119.0955 120.3562 120.5474 110.2558 123.167 126.577 119.3689 120.0787 120.5516 114.9704 121.765 123.2629 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 18 14.5867 132.8914 -104.8287 -29.2959 92.3051 -146.2529 8.323 -107.9765 130.3063 -25.8265 -146.6079 94.0092 -176.9551 -0.4038 86.2359 -151.7209 -34.5546 -89.5933 32.4499 149.6162 0.4411 -179.6587 176.6673 -3.4325 0.2516 -179.2842 -0.2637 179.8404 0.002 179.53 179.1332 57.6532 -60.6722 -64.5244 173.9957 55.6702 55.7933 -65.6867 175.9878 -47.0428 136.0471 -165.6538 17.4361 73.076 -103.8341 32.9909 150.3817 -86.3706 -88.0299 29.3609 152.6086 146.4373 -96.1719 27.0758 53.2799 -70.1082 174.9823 167.5492 44.1611 -70.7484 -66.2161 170.3958 55.4863 58.9611 -64.3907 -179.3661 -177.4506 59.1976 -55.7778 -61.5875 175.0607 60.0853 0.6802 -178.566 177.6631 -1.5831 178.1705 -1.4784 1.0787 -178.5702 173.6698 -66.9007 54.0323 -62.935 56.4945 177.4275 52.7492 172.1787 -66.8883 -178.3051 1.4677 0.983 -179.2442 0.0209 -179.6402 179.671 0.0099 179.8746 0.1838 0.103 -179.5878 179.6382 -0.6732 -0.7014 178.9872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 624 A 602 A 962 624 2223.6292936342 39 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= 602 RedAO= T EigKep= 2.36D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.09D-07 NBFU= 599 Berny optimization. local minimum Step number 17 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00270 0.00397 0.00440 0.00465 0.00483 0.00940 0.01123 0.01621 0.01756 0.02225 0.02260 0.02277 0.02283 0.02307 0.02308 0.02318 0.02613 0.02630 0.03396 0.03485 0.03648 0.04024 0.04174 0.04568 0.04837 0.04893 0.05011 0.05331 0.05504 0.05587 0.05597 0.06103 0.06197 0.06680 0.07777 0.08607 0.08618 0.09263 0.09537 0.09883 0.11128 0.11986 0.12394 0.12431 0.13005 0.15132 0.15671 0.15990 0.15994 0.15999 0.16001 0.16007 0.16008 0.16056 0.16448 0.19533 0.20322 0.21630 0.22057 0.22381 0.22593 0.23478 0.24265 0.24669 0.24811 0.25008 0.25383 0.27238 0.28048 0.28661 0.29527 0.29920 0.30265 0.31445 0.32032 0.32926 0.34102 0.34224 0.34361 0.34501 0.34560 0.34629 0.34679 0.34777 0.34817 0.34863 0.34925 0.35130 0.35892 0.35920 0.35923 0.36076 0.36222 0.38167 0.39303 0.40253 0.40920 0.41177 0.43631 0.45176 0.46005 0.47988 0.48334 0.48533 0.49567 0.53029 0.53823 0.57701 0.61527 0.67682 -2.88143145e-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 R40 R41 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 A67 A68 A69 A70 A71 A72 A73 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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.33346 3.31517 2.68327 2.72440 2.68463 2.70476 2.56730 2.73636 2.55785 2.49909 2.49315 2.57590 2.92480 2.89828 2.88462 2.89184 2.06152 2.06094 2.07101 2.89920 2.06878 2.07394 2.05669 2.05813 2.64516 2.64282 2.89497 2.06579 2.06924 2.63233 2.62532 2.04294 2.06551 2.06614 2.06996 2.62457 2.04275 2.62619 2.04446 2.03965 2.03947 1.88590 1.89066 2.12638 1.91032 2.24241 1.78801 1.79166 1.86295 1.84835 1.96830 1.92591 1.89561 1.96023 1.75800 1.95698 1.84930 1.98693 1.95886 1.94165 1.79323 1.88425 1.92613 1.99146 1.94967 1.91443 1.99036 1.89656 1.87683 1.90992 1.92064 1.86516 1.97781 1.89374 1.90093 1.89763 1.88506 1.90788 2.15643 2.08034 2.04571 1.99137 1.89814 1.88850 1.90955 1.91134 1.86036 2.13355 2.02323 2.12628 2.13202 2.06091 2.09026 1.93560 1.94723 1.94262 1.87151 1.87927 1.88448 2.07642 2.09945 2.10730 2.07407 2.10844 2.10067 1.92648 2.14248 2.21422 2.07913 2.09260 2.11144 2.00825 2.12327 2.15163 0.29665 2.34907 -1.78361 -0.56637 1.55262 -2.60922 0.12938 -1.87123 2.25622 -0.47180 -2.58178 1.60926 -3.06146 -0.00904 1.41018 -2.76360 -0.68832 -1.62394 0.48546 2.56074 0.01029 -3.13070 3.05508 -0.08591 0.00522 -3.12703 -0.00654 3.13442 0.00068 3.13276 2.95156 0.84436 -1.22412 -1.32180 2.85418 0.78569 0.79597 -1.31123 2.90347 -0.86785 2.31527 -2.92905 0.25406 1.21909 -1.88097 0.62240 2.65717 -1.44218 -1.47527 0.55949 2.74333 2.58268 -1.66574 0.51810 0.89392 -1.24156 3.02866 2.87552 0.74004 -1.27292 -1.17357 2.97413 0.96117 1.06675 -1.07011 -3.08439 -3.08829 1.05803 -0.95625 -1.04377 3.10255 1.08826 -0.00907 -3.13311 3.09176 -0.03228 3.12648 -0.01542 0.02379 -3.11810 3.05979 -1.13833 0.96798 -1.09278 0.99228 3.09859 0.94034 3.02541 -1.15147 -3.10712 0.02859 0.01796 -3.12951 -0.00115 -3.13925 3.14075 0.00265 -3.14141 0.00614 0.00609 -3.12955 3.13326 -0.01433 -0.01182 3.12378 -0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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0.00003 0.00004 0.00003 0.00003 0.00004 0.00003 0.00023 0.00023 0.00021 0.00022 0.00022 0.00020 0.00023 0.00023 0.00021 -0.00007 0.00001 -0.00008 -0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00015 0.00015 0.00014 0.00014 0.00014 0.00014 0.00015 0.00015 0.00015 0.00007 0.00006 0.00000 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00003 0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00006 -0.00002 -0.00003 0.00007 0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00003 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00003 0.00002 -0.00002 0.00002 0.00001 -0.00000 -0.00005 0.00004 -0.00002 0.00007 -0.00000 0.00004 -0.00003 -0.00005 0.00009 0.00002 -0.00004 -0.00000 -0.00004 -0.00001 -0.00001 0.00004 -0.00001 -0.00000 0.00000 -0.00002 0.00005 0.00001 -0.00004 -0.00001 -0.00005 0.00004 -0.00004 0.00002 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00004 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00003 -0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00003 0.00002 0.00001 0.00055 0.00055 0.00061 -0.00024 -0.00017 -0.00019 -0.00065 -0.00066 -0.00067 0.00049 0.00044 0.00047 0.00014 -0.00002 -0.00009 -0.00006 -0.00004 0.00010 0.00013 0.00016 -0.00003 0.00002 -0.00021 -0.00016 0.00007 -0.00005 0.00007 0.00002 -0.00009 0.00004 0.00001 -0.00003 -0.00004 -0.00000 -0.00004 -0.00005 -0.00003 -0.00007 -0.00008 -0.00004 -0.00007 0.00001 -0.00002 0.00001 -0.00001 -0.00015 -0.00007 -0.00013 -0.00023 -0.00016 -0.00022 -0.00017 -0.00010 -0.00016 0.00010 0.00008 0.00008 0.00014 0.00012 0.00012 0.00008 0.00006 0.00007 0.00025 0.00024 0.00025 0.00030 0.00028 0.00029 0.00028 0.00026 0.00027 -0.00011 -0.00004 -0.00009 -0.00001 0.00004 0.00005 0.00002 0.00003 0.00018 0.00017 0.00018 0.00018 0.00018 0.00018 0.00017 0.00017 0.00017 0.00006 0.00004 -0.00001 -0.00003 -0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00003 0.00004 0.00005 -0.00001 -0.00002 -0.00000 -0.00001 3.33344 3.31511 2.68325 2.72437 2.68471 2.70476 2.56730 2.73637 2.55786 2.49910 2.49317 2.57591 2.92480 2.89826 2.88463 2.89185 2.06152 2.06095 2.07101 2.89922 2.06878 2.07394 2.05669 2.05813 2.64516 2.64279 2.89495 2.06579 2.06924 2.63232 2.62532 2.04294 2.06551 2.06614 2.06996 2.62459 2.04276 2.62621 2.04447 2.03965 2.03947 1.88589 1.89069 2.12638 1.91031 2.24242 1.78804 1.79168 1.86293 1.84837 1.96831 1.92591 1.89557 1.96027 1.75797 1.95705 1.84930 1.98697 1.95882 1.94160 1.79331 1.88427 1.92610 1.99145 1.94963 1.91441 1.99035 1.89661 1.87681 1.90992 1.92064 1.86515 1.97786 1.89375 1.90089 1.89762 1.88502 1.90792 2.15640 2.08035 2.04573 1.99138 1.89813 1.88850 1.90956 1.91133 1.86035 2.13352 2.02328 2.12626 2.13201 2.06091 2.09027 1.93560 1.94726 1.94262 1.87150 1.87928 1.88447 2.07643 2.09944 2.10729 2.07409 2.10843 2.10067 1.92648 2.14249 2.21422 2.07914 2.09261 2.11141 2.00822 2.12329 2.15164 0.29720 2.34962 -1.78300 -0.56660 1.55244 -2.60941 0.12873 -1.87189 2.25554 -0.47131 -2.58134 1.60973 -3.06132 -0.00906 1.41009 -2.76367 -0.68836 -1.62383 0.48559 2.56090 0.01026 -3.13069 3.05488 -0.08607 0.00529 -3.12708 -0.00648 3.13444 0.00059 3.13280 2.95157 0.84434 -1.22416 -1.32180 2.85414 0.78565 0.79594 -1.31130 2.90339 -0.86789 2.31520 -2.92905 0.25404 1.21911 -1.88099 0.62225 2.65709 -1.44232 -1.47551 0.55933 2.74311 2.58250 -1.66584 0.51794 0.89402 -1.24148 3.02875 2.87566 0.74015 -1.27280 -1.17348 2.97420 0.96124 1.06701 -1.06987 -3.08415 -3.08799 1.05832 -0.95596 -1.04349 3.10281 1.08854 -0.00918 -3.13315 3.09168 -0.03229 3.12652 -0.01537 0.02381 -3.11807 3.05997 -1.13816 0.96816 -1.09260 0.99246 3.09877 0.94051 3.02557 -1.15130 -3.10706 0.02863 0.01795 -3.12954 -0.00115 -3.13926 3.14074 0.00263 -3.14139 0.00616 0.00613 -3.12950 3.13324 -0.01435 -0.01182 3.12377 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.001670 0.000450 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.407402e-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 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.764 1.7543 1.4199 1.4417 1.4206 1.4313 1.3586 1.448 1.3536 1.3225 1.3193 1.3631 1.5477 1.5337 1.5265 1.5303 1.0909 1.0906 1.0959 1.5342 1.0948 1.0975 1.0884 1.0891 1.3998 1.3985 1.532 1.0932 1.095 1.393 1.3893 1.0811 1.093 1.0934 1.0954 1.3889 1.081 1.3897 1.0819 1.0793 1.0792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 108.0542 108.3271 121.8329 109.453 128.4808 102.4455 102.6546 106.7389 105.9026 112.7754 110.3466 108.6105 112.3131 100.7258 112.1268 105.9569 113.8427 112.2342 111.2482 102.7444 107.9593 110.3592 114.102 111.7079 109.6886 114.0391 108.665 107.5344 109.4305 110.0448 106.8661 113.3203 108.5035 108.915 108.7263 108.0062 109.3136 123.5546 119.1944 117.2106 114.0969 108.7554 108.2029 109.4091 109.5118 106.5908 122.2435 115.9227 121.8267 122.1556 118.0815 119.7629 110.9019 111.568 111.304 107.2296 107.6744 107.973 118.9699 120.2898 120.7394 118.8354 120.8048 120.3595 110.3794 122.7553 126.8653 119.1254 119.8971 120.9767 115.0643 121.6543 123.2791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 16.9969 134.592 -102.1932 -32.4503 88.9585 -149.4971 7.4129 -107.2135 129.2718 -27.0324 -147.9252 92.2041 -175.4087 -0.5178 80.7976 -158.3428 -39.438 -93.0448 27.8148 146.7196 0.5896 -179.376 175.0435 -4.9222 0.299 -179.1657 -0.375 179.5889 0.039 179.4941 169.1121 48.3784 -70.1371 -75.7337 163.5325 45.017 45.6059 -75.1279 166.3566 -49.7242 132.655 -167.8224 14.5568 69.8489 -107.7719 35.6608 152.2444 -82.631 -84.527 32.0567 157.1813 147.9766 -95.4398 29.6848 51.218 -71.1362 173.5297 164.7552 42.4011 -72.933 -67.2405 170.4053 55.0712 61.1205 -61.3128 -176.7228 -176.9459 60.6208 -54.7892 -59.8037 177.7629 62.353 -0.5195 -179.5139 177.1451 -1.8493 179.1339 -0.8834 1.3633 -178.654 175.3132 -65.2215 55.4613 -62.6118 56.8535 177.5363 53.8776 173.343 -65.9742 -178.0251 1.6381 1.0292 -179.3076 -0.0658 -179.8656 179.9517 0.1519 -179.9894 0.3515 0.3489 -179.3102 179.5223 -0.8213 -0.677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0504413042 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.324296 0.000000 2.952096 6.741261 0.000000 4.504932 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3.262094 1.399758 3.910005 0.000000 4.045009 4.013119 3.608164 2.691864 3.455179 3.817125 4.220367 2.529935 4.050420 3.886952 3.932488 3.530919 1.398518 4.540924 2.388606 0.000000 4.710599 7.922899 3.547097 5.257829 7.143425 8.009383 8.965982 4.775168 3.125110 4.611243 2.572895 5.881777 5.058178 1.531950 5.034780 5.938568 0.000000 2.683353 2.716311 4.376349 4.826069 4.579469 5.515655 4.964618 3.866834 5.257340 5.793852 4.941519 4.534268 2.440527 4.634992 1.392970 2.774763 5.853748 0.000000 4.540222 2.727519 4.791572 4.072147 4.463301 4.822387 4.665382 3.828065 5.243520 5.211434 4.846062 4.729230 2.440080 5.191178 2.778964 1.389257 6.661826 2.418077 0.000000 4.029746 5.939615 4.553171 4.194024 1.353556 2.214183 1.319320 3.424916 5.721791 5.458199 6.446354 2.523502 3.274800 6.869811 3.529864 3.727826 7.811830 4.200827 4.362808 0.000000 3.986736 1.754313 5.085362 4.948951 4.935949 5.579482 5.017315 4.336862 5.738686 6.019757 5.271618 5.127773 2.804032 5.214476 2.396537 2.392421 6.606245 1.388861 1.389721 4.567279 0.000000 5.895274 6.852635 5.585426 4.345839 2.090209 1.322463 1.363110 4.254360 6.414886 5.649281 7.184865 3.484744 4.314165 7.970501 5.056410 4.210803 9.009216 5.653146 4.892959 2.094428 5.571504 0.000000 4.821788 8.371094 2.033050 3.231725 5.422090 6.006920 7.520138 3.181561 1.090908 2.186420 2.177591 4.081106 4.256225 2.898334 4.903110 5.122554 2.882716 6.125765 6.306989 6.467742 6.723674 7.212074 0.000000 6.052966 7.937173 3.242165 2.049549 5.083474 5.061292 6.889169 3.188913 2.208892 1.090605 2.701586 4.280320 4.075807 4.217153 5.295542 4.172701 4.979378 6.315191 5.398037 6.240357 6.342643 6.203048 2.808523 0.000000 5.692206 8.627649 2.741145 2.083535 4.368919 4.446099 6.427287 2.843471 2.183739 1.095931 3.482502 3.359232 4.228101 4.741931 5.352482 4.745445 5.182595 6.602436 6.113677 5.661446 6.909966 5.739723 2.401499 1.787693 0.000000 4.600342 5.937051 2.799613 2.773231 5.306089 5.761129 6.858247 2.954938 2.147694 2.669251 1.094751 4.497960 2.901424 2.160944 3.669510 3.065875 3.503528 4.392356 3.902288 6.044059 4.476292 6.646362 3.060931 2.653507 3.738202 0.000000 5.652427 7.593758 3.381595 3.732506 6.516273 6.942882 8.308018 4.054362 2.135005 2.885703 1.097482 5.465260 4.447850 2.170815 5.134952 4.779669 2.828195 5.962698 5.661743 7.419459 6.182521 7.989547 2.449770 2.675297 3.712938 1.760717 0.000000 2.757554 6.923096 2.506826 3.344745 2.069193 3.303292 3.938985 2.159072 3.858040 4.042063 4.898229 1.088352 2.910761 5.191487 3.141292 4.107182 5.738228 4.423078 5.158249 2.683324 5.274612 4.139764 4.295289 5.075753 4.084946 4.950184 5.853533 0.000000 4.322942 7.855478 2.673038 2.559906 2.074942 2.625900 4.231411 2.150304 3.524653 3.094544 4.840449 1.089117 3.467988 5.602063 4.283524 4.332223 6.141711 5.585172 5.618530 3.316131 6.135731 3.837970 3.918134 4.086396 2.797319 4.893689 5.583201 1.776165 0.000000 3.035798 5.838513 2.627261 4.166223 5.641087 6.576915 7.192082 3.410933 2.816236 4.129891 2.151106 4.623822 3.176335 1.093169 2.967722 4.061729 2.157526 3.704494 4.643488 6.091625 4.472307 7.388308 3.281555 4.615699 4.932526 2.480052 3.063198 4.503339 5.214475 0.000000 4.738677 6.309892 3.937490 4.974117 7.022008 7.772465 8.524807 4.649628 3.490859 4.685237 2.145302 6.054852 4.361669 1.094993 4.361077 4.820072 2.160194 4.790407 5.225120 7.539560 5.194106 8.595025 3.877728 4.787713 5.595779 2.434955 2.494609 6.109541 6.546665 1.754310 0.000000 4.905088 4.869600 3.842060 2.266242 3.537762 3.534267 4.386588 2.683343 4.022263 3.472725 4.019435 3.662710 2.132597 4.946579 3.364973 1.081077 6.311229 3.855804 2.142400 4.065836 3.374599 4.035176 5.097561 3.580165 4.293432 3.119866 4.699474 4.462246 4.244573 4.664000 5.248937 0.000000 4.864841 8.021094 4.349272 6.175718 7.815270 8.777024 9.531780 5.546979 4.139577 5.643777 3.514013 6.590404 5.644142 2.176314 5.363657 6.550651 1.093019 6.018864 7.115381 8.347071 6.858424 9.705036 3.921332 6.032878 6.223776 4.320174 3.802488 6.311475 6.941021 2.521727 2.469534 7.049551 0.000000 4.414710 8.314458 3.092021 5.048221 6.697488 7.606055 8.625814 4.461463 2.869307 4.364911 2.890765 5.345852 5.000478 2.184890 5.002232 6.050153 1.093352 6.005198 6.916713 7.419939 6.879190 8.659043 2.387175 4.922065 4.741980 3.881291 3.263519 5.114320 5.502554 2.495466 3.077668 6.400648 1.760132 0.000000 5.754795 8.697208 4.213536 5.661306 7.861025 8.610623 9.746106 5.423220 3.443204 4.792290 2.813695 6.581555 5.812778 2.183130 5.955667 6.565008 1.095376 6.768400 7.322674 8.633663 7.397520 9.670896 3.043715 4.971840 5.317789 3.801196 2.626913 6.548960 6.717819 3.076640 2.553239 6.799092 1.766787 1.770416 0.000000 2.787152 2.859641 5.067438 5.804042 5.348766 6.381019 5.606357 4.735296 6.013595 6.701123 5.663513 5.275487 3.415931 5.098105 2.151236 3.855722 6.167550 1.080977 3.399219 4.819491 2.152255 6.451449 6.786810 7.265787 7.478793 5.227149 6.684272 4.972515 6.335991 4.099732 5.198432 4.936743 6.147203 6.324359 7.143867 0.000000 5.621534 2.871695 5.700910 4.672632 5.173216 5.292672 5.127991 4.683918 5.998987 5.797154 5.522218 5.574562 3.418933 5.980448 3.860783 2.154050 7.489047 3.397356 1.081882 5.068052 2.149796 5.233035 7.082305 5.814390 6.707401 4.491126 6.209894 6.104632 6.392318 5.548005 5.901046 2.479982 7.965189 7.810450 8.062868 4.292210 0.000000 3.342941 5.656402 4.572563 4.704938 2.139623 3.240731 2.148066 3.664815 5.874409 5.886402 6.514092 2.848868 3.329047 6.693684 3.143033 4.005228 7.569740 3.732550 4.484435 1.079339 4.358260 3.153388 6.570837 6.729911 6.145599 6.181080 7.552631 2.602532 3.764342 5.801886 7.351276 4.578151 7.978875 7.175102 8.478915 4.150814 5.309193 0.000000 6.948768 7.419982 6.515257 5.037937 3.130599 2.100402 2.153436 5.161286 7.224462 6.308558 7.964542 4.472724 5.208902 8.844794 6.015923 4.896356 9.923821 6.517465 5.478557 3.135437 6.267339 1.079239 8.033091 6.737461 6.366057 7.365712 8.699362 5.185784 4.703645 8.317105 9.426521 4.567188 10.654214 9.602575 10.534127 7.335320 5.627809 4.165680 0.000000 C15H17Cl2N3O2 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2640893 0.2294417 0.1588349 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 618 617 617 618 618 MxSgAt= 39 MxSgA2= 39. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2203.0602020818 39 39 39 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 -0.0498493842 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2211.7431365862 39 39 39 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 -0.0509845671 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2213.0559905845 39 39 39 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 -0.0509299423 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2206.4016321831 39 39 39 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 -0.0501637524 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2209.9946233570 39 39 39 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 -0.0505712382 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2213.4337846695 39 39 39 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 -0.0508280584 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2213.3048807292 39 39 39 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 -0.0507982325 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2213.4885256111 39 39 39 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 -0.0507881776 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2214.4229506338 39 39 39 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 -0.0508227827 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2215.2901617123 39 39 39 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 -0.0508548244 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2216.1718505590 39 39 39 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 -0.0508996830 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2216.5158173028 39 39 39 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 -0.0509339392 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2216.5981895034 39 39 39 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 -0.0509436113 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2217.0088470046 39 39 39 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 -0.0509668960 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2216.9193942399 39 39 39 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 -0.0509632805 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2216.9900921613 39 39 39 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 -0.0509695429 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= 602 RedAO= T EigKep= 2.30D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.59D-07 NBFU= 599 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= 619 618 618 619 619 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1816.68443056952 -1816.88307618958 -0.198645620060 -1817.19781599299 -0.314739803410 -1817.21782390943 -0.020007916439 -1817.23728416394 -0.019460254509 -1817.23819416319 -0.000909999255 -1817.23830061363 -0.000106450434 -1817.23831197081 -0.000011357184 -1817.23831268762 -0.000000716808 -1817.23831280340 -0.000000115779 -1817.23831280784 -0.000000004440 -1817.23831280927 -0.000000001431 -1817.23831280954 -0.000000000276 -1817.23831280960 -0.000000000061 -1817.23831280951 0.000000000089 -1817.23831280968 -0.000000000168 -1817.23831281 16 1.812068125615e+03 -8.723698446444e+03 2.870813155689e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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. 1.64158653e+00 1.91931890e-01 -3.16164465e-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 39 17 17 8 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 -0.006323888 0.001253284 0.013274378 0.006292209 -0.013080566 -0.001360920 -0.006902678 -0.000753710 0.013710955 0.009127871 0.002537788 -0.011340336 -0.008717903 -0.004002977 0.007392740 -0.006955697 0.014934817 -0.009567600 0.014861662 -0.004808943 -0.000354075 0.009260980 -0.003895575 0.004716077 -0.009398783 0.003684953 -0.006550124 -0.009035964 0.007252783 -0.005361995 0.000159982 -0.002092159 -0.003932846 -0.004862565 0.003586435 0.006822644 0.000019203 -0.000358322 -0.001493282 0.000713780 -0.003296827 0.000066017 0.002149645 -0.001309797 -0.003768780 0.001219096 0.002640143 -0.004489524 -0.002760142 0.000389694 0.002607609 -0.000308279 -0.003766185 0.003616312 0.002349964 0.000348360 -0.005003785 -0.001746274 -0.012633734 0.011631261 -0.002817130 0.005676555 0.000669689 0.013024996 0.007788142 -0.010223856 0.000849918 -0.000364027 0.000762008 0.000729956 -0.000854377 -0.000304942 0.001130371 0.000424719 0.001421103 0.001930682 0.000709801 0.000465671 -0.001080264 0.000890165 -0.000896979 -0.000647550 -0.001379446 -0.000623102 -0.001241347 -0.000596408 -0.001903415 0.001941886 0.000691926 0.001352097 -0.000598646 -0.001720998 -0.001221944 -0.001170024 0.001803476 0.000197311 -0.000900721 -0.001755198 0.001243408 0.001003952 0.001668689 0.001126260 -0.001503479 0.000945904 -0.001863385 -0.000040710 -0.000340905 0.000355376 0.000684864 -0.000736396 -0.000665616 -0.000715556 0.000135932 -0.000135651 0.000276583 0.000382982 -0.000368761 0.014934817 0.005096059 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1817.24268318470 -1817.24269147818 -0.000008293479 -1817.24269146216 0.000000016029 -1817.24269157677 -0.000000114612 -1817.24269158529 -0.000000008522 -1817.24269158755 -0.000000002264 -1817.24269158762 -0.000000000069 -1817.24269158758 0.000000000044 -1817.24269158771 -0.000000000131 -1817.24269159 9 1.811395680976e+03 -8.710002519968e+03 2.864425024787e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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) PT198161.800S Mon Sep 6 23:55:16 2021 1.76122196e+00 1.24230915e-01 -3.58951306e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1817.2426916 8.559E-9 7.353E-6 -4.183985,-1.099703,5.283688,-4.8562025,0.9027958,-0.4178753 C01 [X(C15H17Cl2N3O2)] -1.7400486 0.1900636 -0.4269532 0.000000603 0.000002709 -0.000004199 -0.000006019 0.000011081 0.000002054 -0.000006984 0.000007858 -0.000005495 0.000001355 0.000014180 -0.000027238 -0.000002457 0.000018662 0.000006760 -0.000006749 0.000000969 0.000002796 0.000002755 -0.000003789 -0.000005238 0.000001807 -0.000018451 0.000031984 -0.000000973 -0.000007381 0.000012458 0.000009841 -0.000006439 -0.000002695 -0.000000026 0.000000388 -0.000006364 -0.000004689 -0.000004291 -0.000002524 0.000003806 0.000001800 -0.000020095 -0.000003536 -0.000001486 0.000003841 -0.000008134 -0.000008718 0.000016246 -0.000004306 0.000005829 0.000005804 0.000002407 -0.000003079 -0.000004638 -0.000005414 0.000014141 -0.000003011 -0.000002013 0.000005067 0.000002526 -0.000001440 -0.000012473 0.000009316 0.000013156 -0.000024625 -0.000005361 0.000016876 0.000004191 -0.000006849 -0.000000178 0.000001074 -0.000000836 -0.000000387 -0.000001071 -0.000000191 -0.000000919 0.000001398 0.000001202 -0.000000274 -0.000000547 -0.000000436 0.000000213 0.000001190 0.000000425 -0.000000030 -0.000002038 0.000000202 0.000001408 -0.000002514 -0.000003217 0.000001605 0.000000833 0.000000617 -0.000000060 -0.000000748 -0.000000508 -0.000000377 0.000001864 -0.000000706 0.000000776 0.000000117 0.000001943 -0.000002468 0.000002455 0.000000362 -0.000000567 0.000000178 -0.000001209 0.000000062 -0.000001082 0.000002061 0.000001011 -0.000000083 -0.000000727 -0.000000090 0.000003567 0.000001232 0.000000409 -0.000000739 -0.000000291 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization propiconazole_RR CONF61 gas EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization propiconazole_RR CONF61 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 39 35 35 16 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 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 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 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/propiconazole_RR/gas/CONF61/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 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.764 1.7543 1.4199 1.4417 1.4206 1.4313 1.3586 1.448 1.3536 1.3225 1.3193 1.3631 1.5477 1.5337 1.5265 1.5303 1.0909 1.0906 1.0959 1.5342 1.0948 1.0975 1.0884 1.0891 1.3998 1.3985 1.532 1.0932 1.095 1.393 1.3893 1.0811 1.093 1.0934 1.0954 1.3889 1.081 1.3897 1.0819 1.0793 1.0792 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 108.0542 108.3271 121.8329 109.453 128.4808 102.4455 102.6546 106.7389 105.9026 112.7754 110.3466 108.6105 112.3131 100.7258 112.1268 105.9569 113.8427 112.2342 111.2482 102.7444 107.9593 110.3592 114.102 111.7079 109.6886 114.0391 108.665 107.5344 109.4305 110.0448 106.8661 113.3203 108.5035 108.915 108.7263 108.0062 109.3136 123.5546 119.1944 117.2106 114.0969 108.7554 108.2029 109.4091 109.5118 106.5908 122.2435 115.9227 121.8267 122.1556 118.0815 119.7629 110.9019 111.568 111.304 107.2296 107.6744 107.973 118.9699 120.2898 120.7394 118.8354 120.8048 120.3595 110.3794 122.7553 126.8653 119.1254 119.8971 120.9767 115.0643 121.6543 123.2791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 18 16.9969 134.592 -102.1932 -32.4503 88.9585 -149.4971 7.4129 -107.2135 129.2718 -27.0324 -147.9252 92.2041 -175.4087 -0.5178 80.7976 -158.3428 -39.438 -93.0448 27.8148 146.7196 0.5896 -179.376 175.0435 -4.9222 0.299 -179.1657 -0.375 179.5889 0.039 179.4941 169.1121 48.3784 -70.1371 -75.7337 163.5325 45.017 45.6059 -75.1279 166.3566 -49.7242 132.655 -167.8224 14.5568 69.8489 -107.7719 35.6608 152.2444 -82.631 -84.527 32.0567 157.1813 147.9766 -95.4398 29.6848 51.218 -71.1362 173.5297 164.7552 42.4011 -72.933 -67.2405 170.4053 55.0712 61.1205 -61.3128 -176.7228 -176.9459 60.6208 -54.7892 -59.8037 177.7629 62.353 -0.5195 -179.5139 177.1451 -1.8493 179.1339 -0.8834 1.3633 -178.654 175.3132 -65.2215 55.4613 -62.6118 56.8535 177.5363 53.8776 173.343 -65.9742 -178.0251 1.6381 1.0292 -179.3076 -0.0658 -179.8656 179.9517 0.1519 -179.9894 0.3515 0.3489 -179.3102 179.5223 -0.8213 -0.677 178.9794 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00081 0.00168 0.00262 0.00291 0.00367 0.00458 0.00726 0.00952 0.00987 0.01247 0.01729 0.01790 0.02093 0.02312 0.02411 0.02482 0.02668 0.03008 0.03430 0.03544 0.03681 0.03720 0.03849 0.04007 0.04061 0.04198 0.04461 0.04587 0.04667 0.04940 0.05106 0.05774 0.05878 0.06011 0.06580 0.07161 0.07227 0.07374 0.08190 0.08965 0.09169 0.09708 0.10699 0.10866 0.11188 0.11335 0.11625 0.11720 0.11787 0.11942 0.12131 0.12268 0.13475 0.14092 0.14176 0.15644 0.15975 0.16114 0.17233 0.18369 0.19356 0.20136 0.20325 0.20928 0.21691 0.22340 0.22837 0.23305 0.23834 0.24329 0.25539 0.25605 0.25944 0.26300 0.27490 0.27744 0.28729 0.29155 0.30548 0.31440 0.32042 0.32305 0.32678 0.32834 0.33044 0.33190 0.33452 0.33851 0.33934 0.34116 0.34204 0.34385 0.34493 0.34936 0.36158 0.36402 0.36456 0.36692 0.36888 0.36999 0.37975 0.38794 0.41151 0.42920 0.45288 0.45949 0.46443 0.50527 0.50894 0.54259 0.60167 Angle between quadratic step and forces= 75.53 degrees. 1 2 0.00068304 0.00000038 0.00000029 0.00000002 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 R40 R41 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 A67 A68 A69 A70 A71 A72 A73 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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.33346 3.31517 2.68327 2.72440 2.68463 2.70476 2.56730 2.73636 2.55785 2.49909 2.49315 2.57590 2.92480 2.89828 2.88462 2.89184 2.06152 2.06094 2.07101 2.89920 2.06878 2.07394 2.05669 2.05813 2.64516 2.64282 2.89497 2.06579 2.06924 2.63233 2.62532 2.04294 2.06551 2.06614 2.06996 2.62457 2.04275 2.62619 2.04446 2.03965 2.03947 1.88590 1.89066 2.12638 1.91032 2.24241 1.78801 1.79166 1.86295 1.84835 1.96830 1.92591 1.89561 1.96023 1.75800 1.95698 1.84930 1.98693 1.95886 1.94165 1.79323 1.88425 1.92613 1.99146 1.94967 1.91443 1.99036 1.89656 1.87683 1.90992 1.92064 1.86516 1.97781 1.89374 1.90093 1.89763 1.88506 1.90788 2.15643 2.08034 2.04571 1.99137 1.89814 1.88850 1.90955 1.91134 1.86036 2.13355 2.02323 2.12628 2.13202 2.06091 2.09026 1.93560 1.94723 1.94262 1.87151 1.87927 1.88448 2.07642 2.09945 2.10730 2.07407 2.10844 2.10067 1.92648 2.14248 2.21422 2.07913 2.09260 2.11144 2.00825 2.12327 2.15163 0.29665 2.34907 -1.78361 -0.56637 1.55262 -2.60922 0.12938 -1.87123 2.25622 -0.47180 -2.58178 1.60926 -3.06146 -0.00904 1.41018 -2.76360 -0.68832 -1.62394 0.48546 2.56074 0.01029 -3.13070 3.05508 -0.08591 0.00522 -3.12703 -0.00654 3.13442 0.00068 3.13276 2.95156 0.84436 -1.22412 -1.32180 2.85418 0.78569 0.79597 -1.31123 2.90347 -0.86785 2.31527 -2.92905 0.25406 1.21909 -1.88097 0.62240 2.65717 -1.44218 -1.47527 0.55949 2.74333 2.58268 -1.66574 0.51810 0.89392 -1.24156 3.02866 2.87552 0.74004 -1.27292 -1.17357 2.97413 0.96117 1.06675 -1.07011 -3.08439 -3.08829 1.05803 -0.95625 -1.04377 3.10255 1.08826 -0.00907 -3.13311 3.09176 -0.03228 3.12648 -0.01542 0.02379 -3.11810 3.05979 -1.13833 0.96798 -1.09278 0.99228 3.09859 0.94034 3.02541 -1.15147 -3.10712 0.02859 0.01796 -3.12951 -0.00115 -3.13925 3.14075 0.00265 -3.14141 0.00614 0.00609 -3.12955 3.13326 -0.01433 -0.01182 3.12378 -0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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0.00068 0.00041 -0.00004 -0.00009 -0.00010 -0.00006 0.00045 0.00045 0.00049 0.00003 -0.00005 -0.00046 -0.00054 0.00004 0.00002 -0.00001 0.00008 -0.00002 0.00000 -0.00000 -0.00001 -0.00003 -0.00005 -0.00005 -0.00007 -0.00009 -0.00009 -0.00011 0.00008 0.00010 0.00009 0.00011 0.00014 0.00016 -0.00027 -0.00019 -0.00028 -0.00036 -0.00028 -0.00036 -0.00030 -0.00022 -0.00031 0.00032 0.00030 0.00031 0.00037 0.00035 0.00037 0.00030 0.00028 0.00029 0.00073 0.00070 0.00070 0.00075 0.00072 0.00072 0.00075 0.00072 0.00072 -0.00013 -0.00004 -0.00015 -0.00006 0.00002 0.00001 0.00004 0.00003 0.00046 0.00046 0.00045 0.00047 0.00047 0.00046 0.00047 0.00047 0.00046 0.00011 0.00008 0.00003 -0.00000 0.00002 0.00000 0.00003 0.00002 0.00002 0.00003 0.00005 0.00006 -0.00004 -0.00005 -0.00003 -0.00004 -0.00003 -0.00007 -0.00005 -0.00003 0.00014 -0.00001 0.00000 0.00002 0.00003 0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00005 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00002 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-0.00002 0.00000 -0.00000 -0.00001 -0.00002 -0.00005 -0.00005 -0.00007 -0.00009 -0.00009 -0.00011 0.00008 0.00010 0.00009 0.00011 0.00014 0.00016 -0.00027 -0.00019 -0.00028 -0.00036 -0.00028 -0.00036 -0.00030 -0.00022 -0.00031 0.00032 0.00030 0.00031 0.00037 0.00035 0.00037 0.00030 0.00028 0.00029 0.00073 0.00070 0.00070 0.00075 0.00072 0.00072 0.00075 0.00072 0.00072 -0.00013 -0.00004 -0.00015 -0.00006 0.00002 0.00001 0.00004 0.00003 0.00046 0.00046 0.00045 0.00047 0.00047 0.00046 0.00047 0.00047 0.00046 0.00011 0.00008 0.00003 -0.00000 0.00002 0.00000 0.00003 0.00002 0.00002 0.00003 0.00005 0.00006 -0.00004 -0.00005 -0.00003 -0.00004 3.33343 3.31510 2.68322 2.72437 2.68477 2.70474 2.56730 2.73638 2.55788 2.49911 2.49316 2.57592 2.92479 2.89827 2.88466 2.89185 2.06152 2.06095 2.07101 2.89922 2.06877 2.07394 2.05669 2.05812 2.64518 2.64279 2.89496 2.06579 2.06924 2.63231 2.62532 2.04294 2.06551 2.06615 2.06996 2.62460 2.04276 2.62620 2.04447 2.03965 2.03947 1.88590 1.89071 2.12638 1.91031 2.24239 1.78803 1.79168 1.86292 1.84835 1.96836 1.92588 1.89558 1.96026 1.75800 1.95705 1.84929 1.98694 1.95881 1.94163 1.79334 1.88428 1.92610 1.99140 1.94964 1.91442 1.99035 1.89657 1.87681 1.90994 1.92065 1.86516 1.97786 1.89374 1.90091 1.89761 1.88502 1.90793 2.15641 2.08033 2.04573 1.99136 1.89812 1.88851 1.90958 1.91131 1.86036 2.13354 2.02327 2.12624 2.13201 2.06091 2.09027 1.93560 1.94729 1.94261 1.87148 1.87929 1.88445 2.07645 2.09944 2.10728 2.07409 2.10843 2.10066 1.92648 2.14248 2.21423 2.07914 2.09262 2.11140 2.00823 2.12328 2.15163 0.29729 2.34966 -1.78295 -0.56658 1.55245 -2.60938 0.12856 -1.87201 2.25544 -0.47113 -2.58111 1.60995 -3.06105 -0.00908 1.41009 -2.76370 -0.68838 -1.62348 0.48591 2.56123 0.01033 -3.13075 3.05463 -0.08644 0.00526 -3.12702 -0.00656 3.13449 0.00066 3.13277 2.95156 0.84436 -1.22415 -1.32185 2.85413 0.78562 0.79588 -1.31132 2.90336 -0.86777 2.31536 -2.92896 0.25417 1.21923 -1.88082 0.62213 2.65697 -1.44246 -1.47563 0.55921 2.74297 2.58238 -1.66596 0.51779 0.89424 -1.24126 3.02898 2.87589 0.74039 -1.27256 -1.17327 2.97441 0.96147 1.06748 -1.06941 -3.08370 -3.08754 1.05875 -0.95554 -1.04302 3.10327 1.08898 -0.00920 -3.13315 3.09161 -0.03234 3.12650 -0.01541 0.02383 -3.11807 3.06025 -1.13787 0.96844 -1.09232 0.99275 3.09905 0.94081 3.02587 -1.15101 -3.10701 0.02867 0.01799 -3.12951 -0.00113 -3.13924 3.14078 0.00267 -3.14139 0.00616 0.00614 -3.12950 3.13321 -0.01438 -0.01185 3.12374 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.003363 0.000683 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.562445e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2216.9900921613 39 39 39 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 -0.0509695429 0.000000 5.380673 0.000000 3.049589 6.797387 0.000000 4.580484 6.650632 2.279557 0.000000 4.093955 6.510748 3.674171 3.083387 0.000000 5.379669 7.080709 4.517872 3.236150 1.358555 0.000000 5.261069 6.178884 5.676311 4.890148 2.194642 2.265903 0.000000 3.195793 6.091136 1.419924 1.420647 2.503328 3.246673 4.416230 0.000000 4.320717 7.399356 1.441690 2.311423 4.713377 5.268967 6.716280 2.315924 0.000000 5.193078 7.705388 2.286423 1.431295 4.272911 4.441902 6.236353 2.312053 1.526473 0.000000 4.573899 6.761380 2.466221 3.096916 5.624169 6.183076 7.388015 3.131294 1.530295 2.561334 0.000000 3.419958 6.831657 2.369811 2.437776 1.448017 2.453082 3.601891 1.547735 3.493864 3.304766 4.576698 0.000000 2.775909 4.558290 2.460595 2.400245 2.906741 3.703402 4.167593 1.533705 3.278902 3.468326 3.433605 2.559340 0.000000 4.078457 6.548530 2.946759 4.279391 6.263041 7.063400 7.928361 3.847301 2.570666 3.920849 1.534193 5.175319 3.833040 0.000000 1.763990 4.010012 3.043529 3.723661 3.593909 4.645422 4.536162 2.585497 4.070979 4.631023 4.054646 3.262094 1.399758 3.910005 0.000000 4.045009 4.013119 3.608164 2.691864 3.455179 3.817125 4.220367 2.529935 4.050420 3.886952 3.932488 3.530919 1.398518 4.540924 2.388606 0.000000 4.710599 7.922899 3.547097 5.257829 7.143425 8.009383 8.965982 4.775168 3.125110 4.611243 2.572895 5.881777 5.058178 1.531950 5.034780 5.938568 0.000000 2.683353 2.716311 4.376349 4.826069 4.579469 5.515655 4.964618 3.866834 5.257340 5.793852 4.941519 4.534268 2.440527 4.634992 1.392970 2.774763 5.853748 0.000000 4.540222 2.727519 4.791572 4.072147 4.463301 4.822387 4.665382 3.828065 5.243520 5.211434 4.846062 4.729230 2.440080 5.191178 2.778964 1.389257 6.661826 2.418077 0.000000 4.029746 5.939615 4.553171 4.194024 1.353556 2.214183 1.319320 3.424916 5.721791 5.458199 6.446354 2.523502 3.274800 6.869811 3.529864 3.727826 7.811830 4.200827 4.362808 0.000000 3.986736 1.754313 5.085362 4.948951 4.935949 5.579482 5.017315 4.336862 5.738686 6.019757 5.271618 5.127773 2.804032 5.214476 2.396537 2.392421 6.606245 1.388861 1.389721 4.567279 0.000000 5.895274 6.852635 5.585426 4.345839 2.090209 1.322463 1.363110 4.254360 6.414886 5.649281 7.184865 3.484744 4.314165 7.970501 5.056410 4.210803 9.009216 5.653146 4.892959 2.094428 5.571504 0.000000 4.821788 8.371094 2.033050 3.231725 5.422090 6.006920 7.520138 3.181561 1.090908 2.186420 2.177591 4.081106 4.256225 2.898334 4.903110 5.122554 2.882716 6.125765 6.306989 6.467742 6.723674 7.212074 0.000000 6.052966 7.937173 3.242165 2.049549 5.083474 5.061292 6.889169 3.188913 2.208892 1.090605 2.701586 4.280320 4.075807 4.217153 5.295542 4.172701 4.979378 6.315191 5.398037 6.240357 6.342643 6.203048 2.808523 0.000000 5.692206 8.627649 2.741145 2.083535 4.368919 4.446099 6.427287 2.843471 2.183739 1.095931 3.482502 3.359232 4.228101 4.741931 5.352482 4.745445 5.182595 6.602436 6.113677 5.661446 6.909966 5.739723 2.401499 1.787693 0.000000 4.600342 5.937051 2.799613 2.773231 5.306089 5.761129 6.858247 2.954938 2.147694 2.669251 1.094751 4.497960 2.901424 2.160944 3.669510 3.065875 3.503528 4.392356 3.902288 6.044059 4.476292 6.646362 3.060931 2.653507 3.738202 0.000000 5.652427 7.593758 3.381595 3.732506 6.516273 6.942882 8.308018 4.054362 2.135005 2.885703 1.097482 5.465260 4.447850 2.170815 5.134952 4.779669 2.828195 5.962698 5.661743 7.419459 6.182521 7.989547 2.449770 2.675297 3.712938 1.760717 0.000000 2.757554 6.923096 2.506826 3.344745 2.069193 3.303292 3.938985 2.159072 3.858040 4.042063 4.898229 1.088352 2.910761 5.191487 3.141292 4.107182 5.738228 4.423078 5.158249 2.683324 5.274612 4.139764 4.295289 5.075753 4.084946 4.950184 5.853533 0.000000 4.322942 7.855478 2.673038 2.559906 2.074942 2.625900 4.231411 2.150304 3.524653 3.094544 4.840449 1.089117 3.467988 5.602063 4.283524 4.332223 6.141711 5.585172 5.618530 3.316131 6.135731 3.837970 3.918134 4.086396 2.797319 4.893689 5.583201 1.776165 0.000000 3.035798 5.838513 2.627261 4.166223 5.641087 6.576915 7.192082 3.410933 2.816236 4.129891 2.151106 4.623822 3.176335 1.093169 2.967722 4.061729 2.157526 3.704494 4.643488 6.091625 4.472307 7.388308 3.281555 4.615699 4.932526 2.480052 3.063198 4.503339 5.214475 0.000000 4.738677 6.309892 3.937490 4.974117 7.022008 7.772465 8.524807 4.649628 3.490859 4.685237 2.145302 6.054852 4.361669 1.094993 4.361077 4.820072 2.160194 4.790407 5.225120 7.539560 5.194106 8.595025 3.877728 4.787713 5.595779 2.434955 2.494609 6.109541 6.546665 1.754310 0.000000 4.905088 4.869600 3.842060 2.266242 3.537762 3.534267 4.386588 2.683343 4.022263 3.472725 4.019435 3.662710 2.132597 4.946579 3.364973 1.081077 6.311229 3.855804 2.142400 4.065836 3.374599 4.035176 5.097561 3.580165 4.293432 3.119866 4.699474 4.462246 4.244573 4.664000 5.248937 0.000000 4.864841 8.021094 4.349272 6.175718 7.815270 8.777024 9.531780 5.546979 4.139577 5.643777 3.514013 6.590404 5.644142 2.176314 5.363657 6.550651 1.093019 6.018864 7.115381 8.347071 6.858424 9.705036 3.921332 6.032878 6.223776 4.320174 3.802488 6.311475 6.941021 2.521727 2.469534 7.049551 0.000000 4.414710 8.314458 3.092021 5.048221 6.697488 7.606055 8.625814 4.461463 2.869307 4.364911 2.890765 5.345852 5.000478 2.184890 5.002232 6.050153 1.093352 6.005198 6.916713 7.419939 6.879190 8.659043 2.387175 4.922065 4.741980 3.881291 3.263519 5.114320 5.502554 2.495466 3.077668 6.400648 1.760132 0.000000 5.754795 8.697208 4.213536 5.661306 7.861025 8.610623 9.746106 5.423220 3.443204 4.792290 2.813695 6.581555 5.812778 2.183130 5.955667 6.565008 1.095376 6.768400 7.322674 8.633663 7.397520 9.670896 3.043715 4.971840 5.317789 3.801196 2.626913 6.548960 6.717819 3.076640 2.553239 6.799092 1.766787 1.770416 0.000000 2.787152 2.859641 5.067438 5.804042 5.348766 6.381019 5.606357 4.735296 6.013595 6.701123 5.663513 5.275487 3.415931 5.098105 2.151236 3.855722 6.167550 1.080977 3.399219 4.819491 2.152255 6.451449 6.786810 7.265787 7.478793 5.227149 6.684272 4.972515 6.335991 4.099732 5.198432 4.936743 6.147203 6.324359 7.143867 0.000000 5.621534 2.871695 5.700910 4.672632 5.173216 5.292672 5.127991 4.683918 5.998987 5.797154 5.522218 5.574562 3.418933 5.980448 3.860783 2.154050 7.489047 3.397356 1.081882 5.068052 2.149796 5.233035 7.082305 5.814390 6.707401 4.491126 6.209894 6.104632 6.392318 5.548005 5.901046 2.479982 7.965189 7.810450 8.062868 4.292210 0.000000 3.342941 5.656402 4.572563 4.704938 2.139623 3.240731 2.148066 3.664815 5.874409 5.886402 6.514092 2.848868 3.329047 6.693684 3.143033 4.005228 7.569740 3.732550 4.484435 1.079339 4.358260 3.153388 6.570837 6.729911 6.145599 6.181080 7.552631 2.602532 3.764342 5.801886 7.351276 4.578151 7.978875 7.175102 8.478915 4.150814 5.309193 0.000000 6.948768 7.419982 6.515257 5.037937 3.130599 2.100402 2.153436 5.161286 7.224462 6.308558 7.964542 4.472724 5.208902 8.844794 6.015923 4.896356 9.923821 6.517465 5.478557 3.135437 6.267339 1.079239 8.033091 6.737461 6.366057 7.365712 8.699362 5.185784 4.703645 8.317105 9.426521 4.567188 10.654214 9.602575 10.534127 7.335320 5.627809 4.165680 0.000000 C15H17Cl2N3O2 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2640893 0.2294417 0.1588349 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= 602 RedAO= T EigKep= 2.30D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.59D-07 NBFU= 599 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= 620 618 618 619 620 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24269158772 -1817.24269159 1 1.811395680688e+03 -8.710002524362e+03 2.864425029468e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 12043 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= 820000000 NMat= 117 IRICut= 292 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 80.81% of shell-pairs survive, threshold= 0.20 IRatSp=81. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 4.54D-14 1.00D-09 XBig12= 2.01D+02 4.43D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.54D-14 1.00D-09 XBig12= 5.37D+01 1.06D+00. 117 vectors produced by pass 2 Test12= 4.54D-14 1.00D-09 XBig12= 5.42D-01 5.08D-02. 117 vectors produced by pass 3 Test12= 4.54D-14 1.00D-09 XBig12= 3.28D-03 4.15D-03. 117 vectors produced by pass 4 Test12= 4.54D-14 1.00D-09 XBig12= 7.83D-06 2.21D-04. 107 vectors produced by pass 5 Test12= 4.54D-14 1.00D-09 XBig12= 1.34D-08 6.91D-06. 47 vectors produced by pass 6 Test12= 4.54D-14 1.00D-09 XBig12= 1.78D-11 2.93D-07. 3 vectors produced by pass 7 Test12= 4.54D-14 1.00D-09 XBig12= 2.45D-14 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 742 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.146 -21.071 223.189 12.771 9.618 198.171 327.845 -48.372 323.288 28.983 24.230 344.250 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT129572.900S Tue Sep 7 02:13:05 2021 1.76122197e+00 1.24230540e-01 -3.58952053e-01 2.35146358e+02 -2.10709479e+01 2.23188547e+02 1.27707718e+01 9.61835893e+00 1.98170747e+02 -2.8678 -0.9506 -0.0011 0.0017 0.0022 3.9109 13.8242 25.7543 39.6939 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 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 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325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 7-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF61/o #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 propiconazole_RR CONF61 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 39 35 35 16 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 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 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 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 624 A 602 A 602 962 624 89 89 2216.9900921613 39 39 39 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 -0.0509695429 0.000000 5.380673 0.000000 3.049589 6.797387 0.000000 4.580484 6.650632 2.279557 0.000000 4.093955 6.510748 3.674171 3.083387 0.000000 5.379669 7.080709 4.517872 3.236150 1.358555 0.000000 5.261069 6.178884 5.676311 4.890148 2.194642 2.265903 0.000000 3.195793 6.091136 1.419924 1.420647 2.503328 3.246673 4.416230 0.000000 4.320717 7.399356 1.441690 2.311423 4.713377 5.268967 6.716280 2.315924 0.000000 5.193078 7.705388 2.286423 1.431295 4.272911 4.441902 6.236353 2.312053 1.526473 0.000000 4.573899 6.761380 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2.774763 5.853748 0.000000 4.540222 2.727519 4.791572 4.072147 4.463301 4.822387 4.665382 3.828065 5.243520 5.211434 4.846062 4.729230 2.440080 5.191178 2.778964 1.389257 6.661826 2.418077 0.000000 4.029746 5.939615 4.553171 4.194024 1.353556 2.214183 1.319320 3.424916 5.721791 5.458199 6.446354 2.523502 3.274800 6.869811 3.529864 3.727826 7.811830 4.200827 4.362808 0.000000 3.986736 1.754313 5.085362 4.948951 4.935949 5.579482 5.017315 4.336862 5.738686 6.019757 5.271618 5.127773 2.804032 5.214476 2.396537 2.392421 6.606245 1.388861 1.389721 4.567279 0.000000 5.895274 6.852635 5.585426 4.345839 2.090209 1.322463 1.363110 4.254360 6.414886 5.649281 7.184865 3.484744 4.314165 7.970501 5.056410 4.210803 9.009216 5.653146 4.892959 2.094428 5.571504 0.000000 4.821788 8.371094 2.033050 3.231725 5.422090 6.006920 7.520138 3.181561 1.090908 2.186420 2.177591 4.081106 4.256225 2.898334 4.903110 5.122554 2.882716 6.125765 6.306989 6.467742 6.723674 7.212074 0.000000 6.052966 7.937173 3.242165 2.049549 5.083474 5.061292 6.889169 3.188913 2.208892 1.090605 2.701586 4.280320 4.075807 4.217153 5.295542 4.172701 4.979378 6.315191 5.398037 6.240357 6.342643 6.203048 2.808523 0.000000 5.692206 8.627649 2.741145 2.083535 4.368919 4.446099 6.427287 2.843471 2.183739 1.095931 3.482502 3.359232 4.228101 4.741931 5.352482 4.745445 5.182595 6.602436 6.113677 5.661446 6.909966 5.739723 2.401499 1.787693 0.000000 4.600342 5.937051 2.799613 2.773231 5.306089 5.761129 6.858247 2.954938 2.147694 2.669251 1.094751 4.497960 2.901424 2.160944 3.669510 3.065875 3.503528 4.392356 3.902288 6.044059 4.476292 6.646362 3.060931 2.653507 3.738202 0.000000 5.652427 7.593758 3.381595 3.732506 6.516273 6.942882 8.308018 4.054362 2.135005 2.885703 1.097482 5.465260 4.447850 2.170815 5.134952 4.779669 2.828195 5.962698 5.661743 7.419459 6.182521 7.989547 2.449770 2.675297 3.712938 1.760717 0.000000 2.757554 6.923096 2.506826 3.344745 2.069193 3.303292 3.938985 2.159072 3.858040 4.042063 4.898229 1.088352 2.910761 5.191487 3.141292 4.107182 5.738228 4.423078 5.158249 2.683324 5.274612 4.139764 4.295289 5.075753 4.084946 4.950184 5.853533 0.000000 4.322942 7.855478 2.673038 2.559906 2.074942 2.625900 4.231411 2.150304 3.524653 3.094544 4.840449 1.089117 3.467988 5.602063 4.283524 4.332223 6.141711 5.585172 5.618530 3.316131 6.135731 3.837970 3.918134 4.086396 2.797319 4.893689 5.583201 1.776165 0.000000 3.035798 5.838513 2.627261 4.166223 5.641087 6.576915 7.192082 3.410933 2.816236 4.129891 2.151106 4.623822 3.176335 1.093169 2.967722 4.061729 2.157526 3.704494 4.643488 6.091625 4.472307 7.388308 3.281555 4.615699 4.932526 2.480052 3.063198 4.503339 5.214475 0.000000 4.738677 6.309892 3.937490 4.974117 7.022008 7.772465 8.524807 4.649628 3.490859 4.685237 2.145302 6.054852 4.361669 1.094993 4.361077 4.820072 2.160194 4.790407 5.225120 7.539560 5.194106 8.595025 3.877728 4.787713 5.595779 2.434955 2.494609 6.109541 6.546665 1.754310 0.000000 4.905088 4.869600 3.842060 2.266242 3.537762 3.534267 4.386588 2.683343 4.022263 3.472725 4.019435 3.662710 2.132597 4.946579 3.364973 1.081077 6.311229 3.855804 2.142400 4.065836 3.374599 4.035176 5.097561 3.580165 4.293432 3.119866 4.699474 4.462246 4.244573 4.664000 5.248937 0.000000 4.864841 8.021094 4.349272 6.175718 7.815270 8.777024 9.531780 5.546979 4.139577 5.643777 3.514013 6.590404 5.644142 2.176314 5.363657 6.550651 1.093019 6.018864 7.115381 8.347071 6.858424 9.705036 3.921332 6.032878 6.223776 4.320174 3.802488 6.311475 6.941021 2.521727 2.469534 7.049551 0.000000 4.414710 8.314458 3.092021 5.048221 6.697488 7.606055 8.625814 4.461463 2.869307 4.364911 2.890765 5.345852 5.000478 2.184890 5.002232 6.050153 1.093352 6.005198 6.916713 7.419939 6.879190 8.659043 2.387175 4.922065 4.741980 3.881291 3.263519 5.114320 5.502554 2.495466 3.077668 6.400648 1.760132 0.000000 5.754795 8.697208 4.213536 5.661306 7.861025 8.610623 9.746106 5.423220 3.443204 4.792290 2.813695 6.581555 5.812778 2.183130 5.955667 6.565008 1.095376 6.768400 7.322674 8.633663 7.397520 9.670896 3.043715 4.971840 5.317789 3.801196 2.626913 6.548960 6.717819 3.076640 2.553239 6.799092 1.766787 1.770416 0.000000 2.787152 2.859641 5.067438 5.804042 5.348766 6.381019 5.606357 4.735296 6.013595 6.701123 5.663513 5.275487 3.415931 5.098105 2.151236 3.855722 6.167550 1.080977 3.399219 4.819491 2.152255 6.451449 6.786810 7.265787 7.478793 5.227149 6.684272 4.972515 6.335991 4.099732 5.198432 4.936743 6.147203 6.324359 7.143867 0.000000 5.621534 2.871695 5.700910 4.672632 5.173216 5.292672 5.127991 4.683918 5.998987 5.797154 5.522218 5.574562 3.418933 5.980448 3.860783 2.154050 7.489047 3.397356 1.081882 5.068052 2.149796 5.233035 7.082305 5.814390 6.707401 4.491126 6.209894 6.104632 6.392318 5.548005 5.901046 2.479982 7.965189 7.810450 8.062868 4.292210 0.000000 3.342941 5.656402 4.572563 4.704938 2.139623 3.240731 2.148066 3.664815 5.874409 5.886402 6.514092 2.848868 3.329047 6.693684 3.143033 4.005228 7.569740 3.732550 4.484435 1.079339 4.358260 3.153388 6.570837 6.729911 6.145599 6.181080 7.552631 2.602532 3.764342 5.801886 7.351276 4.578151 7.978875 7.175102 8.478915 4.150814 5.309193 0.000000 6.948768 7.419982 6.515257 5.037937 3.130599 2.100402 2.153436 5.161286 7.224462 6.308558 7.964542 4.472724 5.208902 8.844794 6.015923 4.896356 9.923821 6.517465 5.478557 3.135437 6.267339 1.079239 8.033091 6.737461 6.366057 7.365712 8.699362 5.185784 4.703645 8.317105 9.426521 4.567188 10.654214 9.602575 10.534127 7.335320 5.627809 4.165680 0.000000 C15H17Cl2N3O2 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2640893 0.2294417 0.1588349 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= 602 RedAO= T EigKep= 2.30D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.59D-07 NBFU= 599 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 618 617 617 617 618 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24269158766 -1817.24269159 1 1.811395680299e+03 -8.710002521574e+03 2.864425027069e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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. PT1331.200S Tue Sep 7 02:14:58 2021 GINC-COPERNICIO PAULAPLA 07-Sep-2021 0 Wavefunction propiconazole_RR CONF61 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2426916 RMSD=9.388e-09 Dipole=-1.7400484,0.1900627,-0.4269532 Quadrupole=-4.1839859,-1.099702,5.2836879,-4.8562063,0.9027952,-0.4178726 PG=C01 [X(C15H17Cl2N3O2)] 0 -0.6947073287 -0.6767490302 2.37487498 0 1.9652946986 -4.1740537955 -0.7307467191 0 -1.9117019905 1.2951423537 0.3923099695 0 -0.6566728441 1.8998286294 -1.4120279636 0 1.6453127702 2.1871815933 0.6191204203 0 2.2440458312 2.8922618979 -0.3758933025 0 3.7505740327 1.5703432264 0.6810936496 0 -0.5860945953 1.3226915409 -0.1158147448 0 -2.8183045097 1.4710673639 -0.7147546134 0 -1.9892926228 2.3791666885 -1.6193062744 0 -3.2036377765 0.1387759878 -1.3615324185 0 0.2150659046 2.2403290167 0.8389459928 0 0.0330260817 -0.0753777405 -0.2355712491 0 -3.70415716 -0.9169936789 -0.3672599965 0 0.025935084 -1.0160559219 0.8009605325 0 0.6866511034 -0.4328875458 -1.4191311125 0 -4.9667792935 -0.5071822977 0.3974041631 0 0.608233972 -2.2731585162 0.6560944448 0 1.284225423 -1.6757195008 -1.5873841522 0 2.5626104583 1.4008972576 1.2293962249 0 1.2308545334 -2.591886101 -0.5437769193 0 3.5011394522 2.4899361881 -0.2936880699 0 -3.6929207414 1.9807144881 -0.308078473 0 -2.2204681628 2.281637906 -2.6806566365 0 -2.0673105444 3.4304037213 -1.3195077151 0 -2.3355954957 -0.2523981745 -1.9018713434 0 -3.9779822067 0.3467547884 -2.1109337306 0 0.0118927233 1.9395124151 1.8649771012 0 -0.1274178446 3.263256098 0.6889421004 0 -2.9039339711 -1.1370714628 0.3442366846 0 -3.8952844412 -1.8432084679 -0.9191709555 0 0.7198797056 0.2915197442 -2.2209147679 0 -5.3239791194 -1.3257397823 1.0275323773 0 -4.780124667 0.3480774667 1.0524693507 0 -5.7772591997 -0.237243888 -0.2882376733 0 0.578622155 -2.9847302215 1.4692976737 0 1.786127944 -1.9285664111 -2.5118469577 0 2.3148723862 0.7410150812 2.0468029611 0 4.2639958658 2.8774278546 -0.9514548218 Gaussian 16 7-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF61/o #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 propiconazole_RR CONF61 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 39 35 35 16 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 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 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 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 624 A 602 A 602 962 624 89 89 2216.9900921613 39 39 39 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 -0.0509695429 0.000000 5.380673 0.000000 3.049589 6.797387 0.000000 4.580484 6.650632 2.279557 0.000000 4.093955 6.510748 3.674171 3.083387 0.000000 5.379669 7.080709 4.517872 3.236150 1.358555 0.000000 5.261069 6.178884 5.676311 4.890148 2.194642 2.265903 0.000000 3.195793 6.091136 1.419924 1.420647 2.503328 3.246673 4.416230 0.000000 4.320717 7.399356 1.441690 2.311423 4.713377 5.268967 6.716280 2.315924 0.000000 5.193078 7.705388 2.286423 1.431295 4.272911 4.441902 6.236353 2.312053 1.526473 0.000000 4.573899 6.761380 2.466221 3.096916 5.624169 6.183076 7.388015 3.131294 1.530295 2.561334 0.000000 3.419958 6.831657 2.369811 2.437776 1.448017 2.453082 3.601891 1.547735 3.493864 3.304766 4.576698 0.000000 2.775909 4.558290 2.460595 2.400245 2.906741 3.703402 4.167593 1.533705 3.278902 3.468326 3.433605 2.559340 0.000000 4.078457 6.548530 2.946759 4.279391 6.263041 7.063400 7.928361 3.847301 2.570666 3.920849 1.534193 5.175319 3.833040 0.000000 1.763990 4.010012 3.043529 3.723661 3.593909 4.645422 4.536162 2.585497 4.070979 4.631023 4.054646 3.262094 1.399758 3.910005 0.000000 4.045009 4.013119 3.608164 2.691864 3.455179 3.817125 4.220367 2.529935 4.050420 3.886952 3.932488 3.530919 1.398518 4.540924 2.388606 0.000000 4.710599 7.922899 3.547097 5.257829 7.143425 8.009383 8.965982 4.775168 3.125110 4.611243 2.572895 5.881777 5.058178 1.531950 5.034780 5.938568 0.000000 2.683353 2.716311 4.376349 4.826069 4.579469 5.515655 4.964618 3.866834 5.257340 5.793852 4.941519 4.534268 2.440527 4.634992 1.392970 2.774763 5.853748 0.000000 4.540222 2.727519 4.791572 4.072147 4.463301 4.822387 4.665382 3.828065 5.243520 5.211434 4.846062 4.729230 2.440080 5.191178 2.778964 1.389257 6.661826 2.418077 0.000000 4.029746 5.939615 4.553171 4.194024 1.353556 2.214183 1.319320 3.424916 5.721791 5.458199 6.446354 2.523502 3.274800 6.869811 3.529864 3.727826 7.811830 4.200827 4.362808 0.000000 3.986736 1.754313 5.085362 4.948951 4.935949 5.579482 5.017315 4.336862 5.738686 6.019757 5.271618 5.127773 2.804032 5.214476 2.396537 2.392421 6.606245 1.388861 1.389721 4.567279 0.000000 5.895274 6.852635 5.585426 4.345839 2.090209 1.322463 1.363110 4.254360 6.414886 5.649281 7.184865 3.484744 4.314165 7.970501 5.056410 4.210803 9.009216 5.653146 4.892959 2.094428 5.571504 0.000000 4.821788 8.371094 2.033050 3.231725 5.422090 6.006920 7.520138 3.181561 1.090908 2.186420 2.177591 4.081106 4.256225 2.898334 4.903110 5.122554 2.882716 6.125765 6.306989 6.467742 6.723674 7.212074 0.000000 6.052966 7.937173 3.242165 2.049549 5.083474 5.061292 6.889169 3.188913 2.208892 1.090605 2.701586 4.280320 4.075807 4.217153 5.295542 4.172701 4.979378 6.315191 5.398037 6.240357 6.342643 6.203048 2.808523 0.000000 5.692206 8.627649 2.741145 2.083535 4.368919 4.446099 6.427287 2.843471 2.183739 1.095931 3.482502 3.359232 4.228101 4.741931 5.352482 4.745445 5.182595 6.602436 6.113677 5.661446 6.909966 5.739723 2.401499 1.787693 0.000000 4.600342 5.937051 2.799613 2.773231 5.306089 5.761129 6.858247 2.954938 2.147694 2.669251 1.094751 4.497960 2.901424 2.160944 3.669510 3.065875 3.503528 4.392356 3.902288 6.044059 4.476292 6.646362 3.060931 2.653507 3.738202 0.000000 5.652427 7.593758 3.381595 3.732506 6.516273 6.942882 8.308018 4.054362 2.135005 2.885703 1.097482 5.465260 4.447850 2.170815 5.134952 4.779669 2.828195 5.962698 5.661743 7.419459 6.182521 7.989547 2.449770 2.675297 3.712938 1.760717 0.000000 2.757554 6.923096 2.506826 3.344745 2.069193 3.303292 3.938985 2.159072 3.858040 4.042063 4.898229 1.088352 2.910761 5.191487 3.141292 4.107182 5.738228 4.423078 5.158249 2.683324 5.274612 4.139764 4.295289 5.075753 4.084946 4.950184 5.853533 0.000000 4.322942 7.855478 2.673038 2.559906 2.074942 2.625900 4.231411 2.150304 3.524653 3.094544 4.840449 1.089117 3.467988 5.602063 4.283524 4.332223 6.141711 5.585172 5.618530 3.316131 6.135731 3.837970 3.918134 4.086396 2.797319 4.893689 5.583201 1.776165 0.000000 3.035798 5.838513 2.627261 4.166223 5.641087 6.576915 7.192082 3.410933 2.816236 4.129891 2.151106 4.623822 3.176335 1.093169 2.967722 4.061729 2.157526 3.704494 4.643488 6.091625 4.472307 7.388308 3.281555 4.615699 4.932526 2.480052 3.063198 4.503339 5.214475 0.000000 4.738677 6.309892 3.937490 4.974117 7.022008 7.772465 8.524807 4.649628 3.490859 4.685237 2.145302 6.054852 4.361669 1.094993 4.361077 4.820072 2.160194 4.790407 5.225120 7.539560 5.194106 8.595025 3.877728 4.787713 5.595779 2.434955 2.494609 6.109541 6.546665 1.754310 0.000000 4.905088 4.869600 3.842060 2.266242 3.537762 3.534267 4.386588 2.683343 4.022263 3.472725 4.019435 3.662710 2.132597 4.946579 3.364973 1.081077 6.311229 3.855804 2.142400 4.065836 3.374599 4.035176 5.097561 3.580165 4.293432 3.119866 4.699474 4.462246 4.244573 4.664000 5.248937 0.000000 4.864841 8.021094 4.349272 6.175718 7.815270 8.777024 9.531780 5.546979 4.139577 5.643777 3.514013 6.590404 5.644142 2.176314 5.363657 6.550651 1.093019 6.018864 7.115381 8.347071 6.858424 9.705036 3.921332 6.032878 6.223776 4.320174 3.802488 6.311475 6.941021 2.521727 2.469534 7.049551 0.000000 4.414710 8.314458 3.092021 5.048221 6.697488 7.606055 8.625814 4.461463 2.869307 4.364911 2.890765 5.345852 5.000478 2.184890 5.002232 6.050153 1.093352 6.005198 6.916713 7.419939 6.879190 8.659043 2.387175 4.922065 4.741980 3.881291 3.263519 5.114320 5.502554 2.495466 3.077668 6.400648 1.760132 0.000000 5.754795 8.697208 4.213536 5.661306 7.861025 8.610623 9.746106 5.423220 3.443204 4.792290 2.813695 6.581555 5.812778 2.183130 5.955667 6.565008 1.095376 6.768400 7.322674 8.633663 7.397520 9.670896 3.043715 4.971840 5.317789 3.801196 2.626913 6.548960 6.717819 3.076640 2.553239 6.799092 1.766787 1.770416 0.000000 2.787152 2.859641 5.067438 5.804042 5.348766 6.381019 5.606357 4.735296 6.013595 6.701123 5.663513 5.275487 3.415931 5.098105 2.151236 3.855722 6.167550 1.080977 3.399219 4.819491 2.152255 6.451449 6.786810 7.265787 7.478793 5.227149 6.684272 4.972515 6.335991 4.099732 5.198432 4.936743 6.147203 6.324359 7.143867 0.000000 5.621534 2.871695 5.700910 4.672632 5.173216 5.292672 5.127991 4.683918 5.998987 5.797154 5.522218 5.574562 3.418933 5.980448 3.860783 2.154050 7.489047 3.397356 1.081882 5.068052 2.149796 5.233035 7.082305 5.814390 6.707401 4.491126 6.209894 6.104632 6.392318 5.548005 5.901046 2.479982 7.965189 7.810450 8.062868 4.292210 0.000000 3.342941 5.656402 4.572563 4.704938 2.139623 3.240731 2.148066 3.664815 5.874409 5.886402 6.514092 2.848868 3.329047 6.693684 3.143033 4.005228 7.569740 3.732550 4.484435 1.079339 4.358260 3.153388 6.570837 6.729911 6.145599 6.181080 7.552631 2.602532 3.764342 5.801886 7.351276 4.578151 7.978875 7.175102 8.478915 4.150814 5.309193 0.000000 6.948768 7.419982 6.515257 5.037937 3.130599 2.100402 2.153436 5.161286 7.224462 6.308558 7.964542 4.472724 5.208902 8.844794 6.015923 4.896356 9.923821 6.517465 5.478557 3.135437 6.267339 1.079239 8.033091 6.737461 6.366057 7.365712 8.699362 5.185784 4.703645 8.317105 9.426521 4.567188 10.654214 9.602575 10.534127 7.335320 5.627809 4.165680 0.000000 C15H17Cl2N3O2 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2640893 0.2294417 0.1588349 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= 602 RedAO= T EigKep= 2.30D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.59D-07 NBFU= 599 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 618 617 617 617 618 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24269158766 -1817.24269158768 -0.000000000027 -1817.24269159 2 1.811395680780e+03 -8.710002525719e+03 2.864425030733e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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 4.9712 249.40 0.0012 0.000 87 90 0.39398 88 90 -0.13974 88 91 -0.19917 89 91 0.51898 -1817.06000170 2 Singlet-A 5.2736 235.10 0.0082 0.000 85 90 0.10244 87 90 0.11434 88 90 0.48407 88 91 0.12567 89 90 0.44529 89 91 0.15098 3 Singlet-A 5.3596 231.33 0.0002 0.000 87 90 -0.11937 88 90 -0.15263 88 91 0.60907 89 91 0.27529 4 Singlet-A 5.5105 225.00 0.0654 0.000 87 91 -0.32335 88 90 -0.40916 89 90 0.45577 5 Singlet-A 5.7402 215.99 0.0100 0.000 85 90 0.62713 87 90 -0.23367 87 91 -0.14018 6 Singlet-A 5.7890 214.17 0.0004 0.000 85 91 -0.10111 88 92 -0.25826 89 92 0.58984 89 93 -0.20661 7 Singlet-A 5.7931 214.02 0.0014 0.000 85 91 0.16067 86 90 0.66943 87 91 -0.11058 8 Singlet-A 5.8118 213.33 0.0283 0.000 85 91 0.59026 86 90 -0.19607 87 91 -0.23330 89 92 0.10839 9 Singlet-A 5.8395 212.32 0.0015 0.000 86 91 0.69623 10 Singlet-A 6.0406 205.25 0.0060 0.000 84 90 0.46282 86 92 -0.18141 86 93 -0.38291 86 94 0.17602 87 91 -0.14414 PT59319.300S Tue Sep 7 03:19:09 2021 GINC-COPERNICIO PAULAPLA 07-Sep-2021 0 Electronic spectrum propiconazole_RR CONF61 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2426916 RMSD=7.089e-09 PG=C01 [X(C15H17Cl2N3O2)] 0 -0.6947073287 -0.6767490302 2.37487498 0 1.9652946986 -4.1740537955 -0.7307467191 0 -1.9117019905 1.2951423537 0.3923099695 0 -0.6566728441 1.8998286294 -1.4120279636 0 1.6453127702 2.1871815933 0.6191204203 0 2.2440458312 2.8922618979 -0.3758933025 0 3.7505740327 1.5703432264 0.6810936496 0 -0.5860945953 1.3226915409 -0.1158147448 0 -2.8183045097 1.4710673639 -0.7147546134 0 -1.9892926228 2.3791666885 -1.6193062744 0 -3.2036377765 0.1387759878 -1.3615324185 0 0.2150659046 2.2403290167 0.8389459928 0 0.0330260817 -0.0753777405 -0.2355712491 0 -3.70415716 -0.9169936789 -0.3672599965 0 0.025935084 -1.0160559219 0.8009605325 0 0.6866511034 -0.4328875458 -1.4191311125 0 -4.9667792935 -0.5071822977 0.3974041631 0 0.608233972 -2.2731585162 0.6560944448 0 1.284225423 -1.6757195008 -1.5873841522 0 2.5626104583 1.4008972576 1.2293962249 0 1.2308545334 -2.591886101 -0.5437769193 0 3.5011394522 2.4899361881 -0.2936880699 0 -3.6929207414 1.9807144881 -0.308078473 0 -2.2204681628 2.281637906 -2.6806566365 0 -2.0673105444 3.4304037213 -1.3195077151 0 -2.3355954957 -0.2523981745 -1.9018713434 0 -3.9779822067 0.3467547884 -2.1109337306 0 0.0118927233 1.9395124151 1.8649771012 0 -0.1274178446 3.263256098 0.6889421004 0 -2.9039339711 -1.1370714628 0.3442366846 0 -3.8952844412 -1.8432084679 -0.9191709555 0 0.7198797056 0.2915197442 -2.2209147679 0 -5.3239791194 -1.3257397823 1.0275323773 0 -4.780124667 0.3480774667 1.0524693507 0 -5.7772591997 -0.237243888 -0.2882376733 0 0.578622155 -2.9847302215 1.4692976737 0 1.786127944 -1.9285664111 -2.5118469577 0 2.3148723862 0.7410150812 2.0468029611 0 4.2639958658 2.8774278546 -0.9514548218 Gaussian 16 7-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF61/o #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 propiconazole_RR CONF61 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 39 35 35 16 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 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 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 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 1159 A 1027 A 1027 1497 1159 89 89 2216.9900921613 39 39 39 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 -0.0509695429 0.000000 5.380673 0.000000 3.049589 6.797387 0.000000 4.580484 6.650632 2.279557 0.000000 4.093955 6.510748 3.674171 3.083387 0.000000 5.379669 7.080709 4.517872 3.236150 1.358555 0.000000 5.261069 6.178884 5.676311 4.890148 2.194642 2.265903 0.000000 3.195793 6.091136 1.419924 1.420647 2.503328 3.246673 4.416230 0.000000 4.320717 7.399356 1.441690 2.311423 4.713377 5.268967 6.716280 2.315924 0.000000 5.193078 7.705388 2.286423 1.431295 4.272911 4.441902 6.236353 2.312053 1.526473 0.000000 4.573899 6.761380 2.466221 3.096916 5.624169 6.183076 7.388015 3.131294 1.530295 2.561334 0.000000 3.419958 6.831657 2.369811 2.437776 1.448017 2.453082 3.601891 1.547735 3.493864 3.304766 4.576698 0.000000 2.775909 4.558290 2.460595 2.400245 2.906741 3.703402 4.167593 1.533705 3.278902 3.468326 3.433605 2.559340 0.000000 4.078457 6.548530 2.946759 4.279391 6.263041 7.063400 7.928361 3.847301 2.570666 3.920849 1.534193 5.175319 3.833040 0.000000 1.763990 4.010012 3.043529 3.723661 3.593909 4.645422 4.536162 2.585497 4.070979 4.631023 4.054646 3.262094 1.399758 3.910005 0.000000 4.045009 4.013119 3.608164 2.691864 3.455179 3.817125 4.220367 2.529935 4.050420 3.886952 3.932488 3.530919 1.398518 4.540924 2.388606 0.000000 4.710599 7.922899 3.547097 5.257829 7.143425 8.009383 8.965982 4.775168 3.125110 4.611243 2.572895 5.881777 5.058178 1.531950 5.034780 5.938568 0.000000 2.683353 2.716311 4.376349 4.826069 4.579469 5.515655 4.964618 3.866834 5.257340 5.793852 4.941519 4.534268 2.440527 4.634992 1.392970 2.774763 5.853748 0.000000 4.540222 2.727519 4.791572 4.072147 4.463301 4.822387 4.665382 3.828065 5.243520 5.211434 4.846062 4.729230 2.440080 5.191178 2.778964 1.389257 6.661826 2.418077 0.000000 4.029746 5.939615 4.553171 4.194024 1.353556 2.214183 1.319320 3.424916 5.721791 5.458199 6.446354 2.523502 3.274800 6.869811 3.529864 3.727826 7.811830 4.200827 4.362808 0.000000 3.986736 1.754313 5.085362 4.948951 4.935949 5.579482 5.017315 4.336862 5.738686 6.019757 5.271618 5.127773 2.804032 5.214476 2.396537 2.392421 6.606245 1.388861 1.389721 4.567279 0.000000 5.895274 6.852635 5.585426 4.345839 2.090209 1.322463 1.363110 4.254360 6.414886 5.649281 7.184865 3.484744 4.314165 7.970501 5.056410 4.210803 9.009216 5.653146 4.892959 2.094428 5.571504 0.000000 4.821788 8.371094 2.033050 3.231725 5.422090 6.006920 7.520138 3.181561 1.090908 2.186420 2.177591 4.081106 4.256225 2.898334 4.903110 5.122554 2.882716 6.125765 6.306989 6.467742 6.723674 7.212074 0.000000 6.052966 7.937173 3.242165 2.049549 5.083474 5.061292 6.889169 3.188913 2.208892 1.090605 2.701586 4.280320 4.075807 4.217153 5.295542 4.172701 4.979378 6.315191 5.398037 6.240357 6.342643 6.203048 2.808523 0.000000 5.692206 8.627649 2.741145 2.083535 4.368919 4.446099 6.427287 2.843471 2.183739 1.095931 3.482502 3.359232 4.228101 4.741931 5.352482 4.745445 5.182595 6.602436 6.113677 5.661446 6.909966 5.739723 2.401499 1.787693 0.000000 4.600342 5.937051 2.799613 2.773231 5.306089 5.761129 6.858247 2.954938 2.147694 2.669251 1.094751 4.497960 2.901424 2.160944 3.669510 3.065875 3.503528 4.392356 3.902288 6.044059 4.476292 6.646362 3.060931 2.653507 3.738202 0.000000 5.652427 7.593758 3.381595 3.732506 6.516273 6.942882 8.308018 4.054362 2.135005 2.885703 1.097482 5.465260 4.447850 2.170815 5.134952 4.779669 2.828195 5.962698 5.661743 7.419459 6.182521 7.989547 2.449770 2.675297 3.712938 1.760717 0.000000 2.757554 6.923096 2.506826 3.344745 2.069193 3.303292 3.938985 2.159072 3.858040 4.042063 4.898229 1.088352 2.910761 5.191487 3.141292 4.107182 5.738228 4.423078 5.158249 2.683324 5.274612 4.139764 4.295289 5.075753 4.084946 4.950184 5.853533 0.000000 4.322942 7.855478 2.673038 2.559906 2.074942 2.625900 4.231411 2.150304 3.524653 3.094544 4.840449 1.089117 3.467988 5.602063 4.283524 4.332223 6.141711 5.585172 5.618530 3.316131 6.135731 3.837970 3.918134 4.086396 2.797319 4.893689 5.583201 1.776165 0.000000 3.035798 5.838513 2.627261 4.166223 5.641087 6.576915 7.192082 3.410933 2.816236 4.129891 2.151106 4.623822 3.176335 1.093169 2.967722 4.061729 2.157526 3.704494 4.643488 6.091625 4.472307 7.388308 3.281555 4.615699 4.932526 2.480052 3.063198 4.503339 5.214475 0.000000 4.738677 6.309892 3.937490 4.974117 7.022008 7.772465 8.524807 4.649628 3.490859 4.685237 2.145302 6.054852 4.361669 1.094993 4.361077 4.820072 2.160194 4.790407 5.225120 7.539560 5.194106 8.595025 3.877728 4.787713 5.595779 2.434955 2.494609 6.109541 6.546665 1.754310 0.000000 4.905088 4.869600 3.842060 2.266242 3.537762 3.534267 4.386588 2.683343 4.022263 3.472725 4.019435 3.662710 2.132597 4.946579 3.364973 1.081077 6.311229 3.855804 2.142400 4.065836 3.374599 4.035176 5.097561 3.580165 4.293432 3.119866 4.699474 4.462246 4.244573 4.664000 5.248937 0.000000 4.864841 8.021094 4.349272 6.175718 7.815270 8.777024 9.531780 5.546979 4.139577 5.643777 3.514013 6.590404 5.644142 2.176314 5.363657 6.550651 1.093019 6.018864 7.115381 8.347071 6.858424 9.705036 3.921332 6.032878 6.223776 4.320174 3.802488 6.311475 6.941021 2.521727 2.469534 7.049551 0.000000 4.414710 8.314458 3.092021 5.048221 6.697488 7.606055 8.625814 4.461463 2.869307 4.364911 2.890765 5.345852 5.000478 2.184890 5.002232 6.050153 1.093352 6.005198 6.916713 7.419939 6.879190 8.659043 2.387175 4.922065 4.741980 3.881291 3.263519 5.114320 5.502554 2.495466 3.077668 6.400648 1.760132 0.000000 5.754795 8.697208 4.213536 5.661306 7.861025 8.610623 9.746106 5.423220 3.443204 4.792290 2.813695 6.581555 5.812778 2.183130 5.955667 6.565008 1.095376 6.768400 7.322674 8.633663 7.397520 9.670896 3.043715 4.971840 5.317789 3.801196 2.626913 6.548960 6.717819 3.076640 2.553239 6.799092 1.766787 1.770416 0.000000 2.787152 2.859641 5.067438 5.804042 5.348766 6.381019 5.606357 4.735296 6.013595 6.701123 5.663513 5.275487 3.415931 5.098105 2.151236 3.855722 6.167550 1.080977 3.399219 4.819491 2.152255 6.451449 6.786810 7.265787 7.478793 5.227149 6.684272 4.972515 6.335991 4.099732 5.198432 4.936743 6.147203 6.324359 7.143867 0.000000 5.621534 2.871695 5.700910 4.672632 5.173216 5.292672 5.127991 4.683918 5.998987 5.797154 5.522218 5.574562 3.418933 5.980448 3.860783 2.154050 7.489047 3.397356 1.081882 5.068052 2.149796 5.233035 7.082305 5.814390 6.707401 4.491126 6.209894 6.104632 6.392318 5.548005 5.901046 2.479982 7.965189 7.810450 8.062868 4.292210 0.000000 3.342941 5.656402 4.572563 4.704938 2.139623 3.240731 2.148066 3.664815 5.874409 5.886402 6.514092 2.848868 3.329047 6.693684 3.143033 4.005228 7.569740 3.732550 4.484435 1.079339 4.358260 3.153388 6.570837 6.729911 6.145599 6.181080 7.552631 2.602532 3.764342 5.801886 7.351276 4.578151 7.978875 7.175102 8.478915 4.150814 5.309193 0.000000 6.948768 7.419982 6.515257 5.037937 3.130599 2.100402 2.153436 5.161286 7.224462 6.308558 7.964542 4.472724 5.208902 8.844794 6.015923 4.896356 9.923821 6.517465 5.478557 3.135437 6.267339 1.079239 8.033091 6.737461 6.366057 7.365712 8.699362 5.185784 4.703645 8.317105 9.426521 4.567188 10.654214 9.602575 10.534127 7.335320 5.627809 4.165680 0.000000 C15H17Cl2N3O2 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2640893 0.2294417 0.1588349 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= 1027 RedAO= T EigKep= 1.23D-06 NBF= 1027 NBsUse= 1023 1.00D-06 EigRej= 9.57D-07 NBFU= 1023 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= 1145 1145 1145 1145 1145 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24709392100 -1817.31462102800 -0.067527107004 -1817.31434611170 0.000274916297 -1817.31515272937 -0.000806617661 -1817.31518424222 -0.000031512856 -1817.31519206213 -0.000007819914 -1817.31519337168 -0.000001309549 -1817.31519344415 -0.000000072469 -1817.31519345925 -0.000000015100 -1817.31519346067 -0.000000001414 -1817.31519346083 -0.000000000161 -1817.31519346084 -0.000000000014 -1817.31519346092 -0.000000000075 -1817.31519346 13 1.811079390576e+03 -8.710147743624e+03 2.864814036970e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603313144 LenY= 6601968704 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. PT58718S Tue Sep 7 04:21:25 2021 GINC-COPERNICIO PAULAPLA 07-Sep-2021 0 Single Point propiconazole_RR CONF61 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.3151935 RMSD=2.787e-09 Dipole=-1.698429,0.186635,-0.4082374 Quadrupole=-4.066634,-1.1477178,5.2143518,-4.6299216,0.8186448,-0.357496 PG=C01 [X(C15H17Cl2N3O2)] 0 -0.6947073287 -0.6767490302 2.37487498 0 1.9652946986 -4.1740537955 -0.7307467191 0 -1.9117019905 1.2951423537 0.3923099695 0 -0.6566728441 1.8998286294 -1.4120279636 0 1.6453127702 2.1871815933 0.6191204203 0 2.2440458312 2.8922618979 -0.3758933025 0 3.7505740327 1.5703432264 0.6810936496 0 -0.5860945953 1.3226915409 -0.1158147448 0 -2.8183045097 1.4710673639 -0.7147546134 0 -1.9892926228 2.3791666885 -1.6193062744 0 -3.2036377765 0.1387759878 -1.3615324185 0 0.2150659046 2.2403290167 0.8389459928 0 0.0330260817 -0.0753777405 -0.2355712491 0 -3.70415716 -0.9169936789 -0.3672599965 0 0.025935084 -1.0160559219 0.8009605325 0 0.6866511034 -0.4328875458 -1.4191311125 0 -4.9667792935 -0.5071822977 0.3974041631 0 0.608233972 -2.2731585162 0.6560944448 0 1.284225423 -1.6757195008 -1.5873841522 0 2.5626104583 1.4008972576 1.2293962249 0 1.2308545334 -2.591886101 -0.5437769193 0 3.5011394522 2.4899361881 -0.2936880699 0 -3.6929207414 1.9807144881 -0.308078473 0 -2.2204681628 2.281637906 -2.6806566365 0 -2.0673105444 3.4304037213 -1.3195077151 0 -2.3355954957 -0.2523981745 -1.9018713434 0 -3.9779822067 0.3467547884 -2.1109337306 0 0.0118927233 1.9395124151 1.8649771012 0 -0.1274178446 3.263256098 0.6889421004 0 -2.9039339711 -1.1370714628 0.3442366846 0 -3.8952844412 -1.8432084679 -0.9191709555 0 0.7198797056 0.2915197442 -2.2209147679 0 -5.3239791194 -1.3257397823 1.0275323773 0 -4.780124667 0.3480774667 1.0524693507 0 -5.7772591997 -0.237243888 -0.2882376733 0 0.578622155 -2.9847302215 1.4692976737 0 1.786127944 -1.9285664111 -2.5118469577 0 2.3148723862 0.7410150812 2.0468029611 0 4.2639958658 2.8774278546 -0.9514548218