Gaussian 16 GINC-DEPAZ06 PAULAPLA Optimization propiconazole_RS CONF218 gas EM64L-G16RevC.01 16-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-2645936/Gau-31175.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2645936/" chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/gas/CONF218/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_RS CONF218 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 1.7276 1.7236 1.3829 1.4139 1.4051 1.4155 1.3361 1.4357 1.3421 1.3095 1.3078 1.3503 1.533 1.5285 1.5304 1.5181 1.0995 1.0936 1.0926 1.5251 1.0957 1.0934 1.0874 1.091 1.3951 1.3916 1.5221 1.0903 1.0934 1.3872 1.384 1.0806 1.0915 1.0897 1.0914 1.3834 1.0806 1.3835 1.0807 1.0783 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 39 107.5867 109.0764 121.2493 109.5917 129.0287 102.7192 102.5896 106.5384 109.8403 112.1118 107.9578 109.9719 110.2729 102.1981 110.3575 109.7155 115.801 109.4276 109.0946 104.1831 109.2844 110.3398 112.5445 111.9582 108.4619 115.3264 107.4485 108.6221 110.2048 109.1602 105.6247 111.7446 107.6444 109.861 110.8193 108.6743 108.0276 122.9189 119.8475 117.2208 111.7246 109.4625 110.8076 109.754 109.0577 105.8638 121.9695 116.4747 121.5534 122.2473 118.9681 118.7843 111.6437 111.114 111.4095 107.5092 107.4861 107.4656 119.4055 120.028 120.5665 118.9515 120.4997 120.5488 110.2029 123.2876 126.5053 119.3734 120.0111 120.6152 114.8949 121.7899 123.3143 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -31.1345 -147.8179 89.2122 32.0765 155.7994 -83.9608 16.2493 134.181 -105.4659 3.54 -116.95 123.8727 176.5897 0.3836 -100.364 21.5336 138.9328 75.0333 -163.0691 -45.67 -0.4577 -179.7515 -176.2818 4.4244 -0.1995 179.4613 0.3085 179.5741 -0.0642 -179.7191 55.1798 -64.8723 176.5723 -60.6093 179.3386 60.7831 179.2267 59.1746 -59.3809 48.1688 -133.1729 166.5002 -14.8415 -74.5565 104.1018 -21.2503 97.0269 -140.4892 -141.2389 -22.9617 99.5222 94.9956 -146.7272 -24.2433 -49.3993 -172.7171 73.4647 66.0495 -57.2683 -171.0865 -170.0114 66.6707 -47.1475 -176.2839 61.935 -54.4523 -54.4367 -176.2178 67.3949 61.1388 -60.6424 -177.0297 0.178 179.5909 -178.5134 0.8995 -179.5162 0.6809 -0.7828 179.4144 60.8687 -179.1179 -59.3173 -177.5182 -57.5049 62.2957 -61.9654 58.0479 177.8485 179.0433 -0.9108 -0.4004 179.6455 0.1623 -179.7664 179.9655 0.0368 179.967 -0.2579 -0.0791 179.696 -179.8514 0.3748 0.0772 -179.6965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2180.1723082885 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= 2.30D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.10D-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) 0.00143 0.00292 0.00443 0.00468 0.00550 0.00768 0.00946 0.01328 0.01578 0.01917 0.02184 0.02249 0.02263 0.02282 0.02300 0.02306 0.02310 0.02608 0.02633 0.03244 0.03431 0.03568 0.03656 0.04044 0.04337 0.04827 0.04860 0.05042 0.05214 0.05295 0.05514 0.05539 0.05577 0.05727 0.06984 0.08298 0.08373 0.08801 0.09263 0.10112 0.10405 0.11021 0.11325 0.12163 0.12472 0.12757 0.15137 0.15415 0.15919 0.15999 0.16001 0.16002 0.16006 0.16015 0.16074 0.16699 0.19375 0.20800 0.21857 0.22103 0.22292 0.22422 0.23433 0.24066 0.24808 0.25020 0.25349 0.26205 0.27627 0.29169 0.29869 0.30103 0.30479 0.30651 0.32251 0.32931 0.33751 0.33992 0.34165 0.34354 0.34430 0.34481 0.34531 0.34636 0.34660 0.34702 0.34855 0.34905 0.35181 0.35903 0.35921 0.36010 0.36239 0.36371 0.38274 0.39551 0.40012 0.41035 0.42426 0.43472 0.45067 0.45916 0.47961 0.48383 0.48417 0.51103 0.54058 0.54628 0.55938 0.61880 0.67511 -1.65301791e-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 3.32307 3.31618 2.64925 2.71295 2.70298 2.71370 2.56791 2.73842 2.55605 2.49744 2.49597 2.57626 2.91095 2.90499 2.89791 2.87918 2.07566 2.06483 2.06370 2.89832 2.07405 2.06960 2.05365 2.06210 2.65079 2.64258 2.89265 2.06351 2.06853 2.63320 2.62766 2.04390 2.06938 2.06556 2.06870 2.62539 2.04294 2.62574 2.04465 2.03691 2.03934 1.87893 1.90108 2.11584 1.91031 2.25396 1.78965 1.79237 1.85830 1.90958 1.96031 1.87877 1.91595 1.93756 1.77969 1.91105 1.89860 2.03797 1.90956 1.91904 1.81744 1.89914 1.90483 1.96004 1.96492 1.91376 2.00622 1.88080 1.88261 1.92736 1.90585 1.85452 1.94848 1.87427 1.91566 1.92971 1.88570 1.91001 2.15101 2.08478 2.04734 1.95459 1.89901 1.92793 1.92187 1.90604 1.85163 2.13354 2.02828 2.12135 2.13359 2.06026 2.08932 1.94491 1.93835 1.93948 1.87982 1.87852 1.87987 2.07974 2.09718 2.10626 2.07187 2.11003 2.10128 1.92554 2.13884 2.21878 2.07932 2.09148 2.11239 2.00689 2.12379 2.15250 -0.49948 -2.52515 1.59812 0.58483 2.75415 -1.43146 0.18889 2.23513 -1.93712 0.16810 -1.92536 2.27004 3.07069 0.00588 -1.81632 0.30158 2.37643 1.23188 -2.93341 -0.85855 -0.00508 3.12872 -3.06200 0.07180 -0.00500 3.13334 0.00186 -3.13149 0.00211 -3.13617 0.93762 -1.14781 3.04562 -1.07500 3.12276 1.03300 3.11087 1.02544 -1.06432 0.88888 -2.26392 2.95273 -0.20007 -1.25536 1.87502 -0.44916 1.60267 -2.51023 -2.53092 -0.47909 1.69120 1.55910 -2.67226 -0.50196 -0.89512 -3.05220 1.23544 1.11461 -1.04248 -3.03802 -2.98016 1.14594 -0.84960 3.12142 0.99283 -1.03309 -1.02962 3.12497 1.09906 1.00347 -1.12512 3.13215 0.00747 -3.13840 -3.12314 0.01418 3.14060 0.00558 -0.01154 3.13663 1.05244 -3.13486 -1.04255 -3.11529 -1.01941 1.07290 -1.08872 1.00716 3.09947 3.13077 -0.01085 -0.00679 3.13477 0.00149 -3.13770 3.13640 -0.00278 3.13981 -0.00388 -0.00175 3.13775 -3.13723 0.00648 0.00197 -3.13751 -0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 -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 -0.00001 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 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 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-0.00005 -0.00004 -0.00003 -0.00003 -0.00003 -0.00004 -0.00003 -0.00004 -0.00005 -0.00005 -0.00006 0.00004 0.00005 0.00006 0.00004 0.00004 0.00005 0.00006 0.00006 0.00007 -0.00007 -0.00006 -0.00003 -0.00002 0.00007 0.00008 0.00003 0.00004 -0.00002 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00004 -0.00002 -0.00005 0.00001 0.00002 0.00001 0.00003 0.00000 -0.00001 0.00003 0.00002 -0.00001 -0.00002 -0.00003 0.00003 0.00006 -0.00001 0.00002 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00004 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00005 0.00001 -0.00001 -0.00005 -0.00000 -0.00006 0.00001 -0.00001 0.00004 0.00001 -0.00001 -0.00003 0.00002 -0.00000 -0.00002 0.00004 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00000 0.00001 0.00002 -0.00002 0.00003 -0.00002 -0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00002 -0.00003 -0.00007 0.00025 0.00027 0.00027 -0.00024 -0.00018 -0.00022 0.00039 0.00042 0.00041 -0.00003 0.00012 0.00025 0.00031 0.00028 0.00008 0.00013 0.00011 -0.00017 -0.00003 -0.00001 0.00013 -0.00003 -0.00006 0.00014 -0.00001 -0.00007 -0.00004 -0.00000 -0.00006 -0.00003 -0.00003 -0.00008 -0.00006 0.00004 -0.00001 0.00001 0.00006 0.00008 0.00004 0.00005 -0.00001 0.00001 -0.00038 -0.00039 -0.00038 -0.00038 -0.00039 -0.00038 -0.00041 -0.00042 -0.00041 -0.00007 -0.00005 -0.00005 -0.00011 -0.00009 -0.00009 -0.00007 -0.00005 -0.00005 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00003 -0.00004 -0.00004 -0.00004 0.00003 0.00003 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00003 -0.00003 -0.00004 -0.00003 -0.00004 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00003 -0.00001 0.00001 -0.00002 -0.00000 0.00003 0.00001 0.00002 0.00001 3.32306 3.31616 2.64922 2.71297 2.70305 2.71369 2.56793 2.73842 2.55605 2.49744 2.49598 2.57627 2.91097 2.90497 2.89788 2.87917 2.07566 2.06484 2.06370 2.89831 2.07405 2.06961 2.05366 2.06210 2.65080 2.64258 2.89265 2.06351 2.06854 2.63320 2.62766 2.04390 2.06939 2.06556 2.06870 2.62540 2.04295 2.62575 2.04465 2.03691 2.03934 1.87888 1.90104 2.11585 1.91030 2.25396 1.78966 1.79237 1.85831 1.90963 1.96032 1.87876 1.91589 1.93755 1.77964 1.91106 1.89859 2.03801 1.90957 1.91903 1.81741 1.89916 1.90482 1.96002 1.96495 1.91376 2.00622 1.88080 1.88261 1.92735 1.90587 1.85451 1.94848 1.87430 1.91564 1.92974 1.88568 1.90999 2.15100 2.08479 2.04735 1.95459 1.89900 1.92793 1.92188 1.90605 1.85163 2.13354 2.02831 2.12133 2.13358 2.06027 2.08932 1.94492 1.93836 1.93948 1.87981 1.87851 1.87986 2.07976 2.09716 2.10626 2.07188 2.11002 2.10129 1.92555 2.13885 2.21876 2.07932 2.09148 2.11237 2.00688 2.12380 2.15250 -0.49949 -2.52518 1.59805 0.58508 2.75442 -1.43119 0.18865 2.23495 -1.93734 0.16849 -1.92494 2.27045 3.07067 0.00600 -1.81607 0.30189 2.37672 1.23195 -2.93327 -0.85844 -0.00525 3.12869 -3.06201 0.07193 -0.00503 3.13328 0.00201 -3.13150 0.00204 -3.13622 0.93762 -1.14787 3.04558 -1.07503 3.12268 1.03294 3.11091 1.02543 -1.06431 0.88894 -2.26385 2.95277 -0.20002 -1.25537 1.87503 -0.44955 1.60227 -2.51061 -2.53130 -0.47948 1.69082 1.55869 -2.67268 -0.50237 -0.89519 -3.05226 1.23539 1.11450 -1.04257 -3.03811 -2.98023 1.14589 -0.84965 3.12139 0.99279 -1.03311 -1.02966 3.12493 1.09902 1.00343 -1.12516 3.13211 0.00750 -3.13837 -3.12313 0.01419 3.14059 0.00558 -0.01153 3.13665 1.05241 -3.13489 -1.04258 -3.11532 -1.01944 1.07286 -1.08874 1.00714 3.09945 3.13076 -0.01086 -0.00681 3.13476 0.00147 -3.13771 3.13637 -0.00281 3.13980 -0.00387 -0.00177 3.13774 -3.13719 0.00649 0.00200 -3.13750 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001391 0.000305 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.197723e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 1.7585 1.7548 1.4019 1.4356 1.4304 1.436 1.3589 1.4491 1.3526 1.3216 1.3208 1.3633 1.5404 1.5373 1.5335 1.5236 1.0984 1.0927 1.0921 1.5337 1.0975 1.0952 1.0867 1.0912 1.4027 1.3984 1.5307 1.092 1.0946 1.3934 1.3905 1.0816 1.0951 1.093 1.0947 1.3893 1.0811 1.3895 1.082 1.0779 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 39 107.6547 108.9238 121.229 109.4527 129.1426 102.5392 102.6955 106.4729 109.4108 112.3175 107.6457 109.7758 111.0138 101.9689 109.495 108.7818 116.7672 109.4099 109.9527 104.1316 108.8129 109.1385 112.3019 112.5814 109.6504 114.9481 107.7621 107.8656 110.4298 109.1973 106.256 111.6395 107.388 109.759 110.564 108.0425 109.4357 123.2441 119.4492 117.3038 111.99 108.8053 110.4625 110.1151 109.208 106.0906 122.2429 116.2121 121.5445 122.2454 118.0445 119.7091 111.4351 111.0595 111.1242 107.7057 107.6311 107.7085 119.1606 120.1594 120.68 118.7096 120.8957 120.3946 110.3253 122.5463 127.1267 119.1361 119.8328 121.031 114.9862 121.6843 123.3292 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -28.6179 -144.6802 91.5656 33.5085 157.8012 -82.0167 10.8226 128.0637 -110.9889 9.6314 -110.3148 130.0635 175.9378 0.337 -104.0677 17.2791 136.1597 70.5814 -168.0719 -49.1913 -0.2911 179.2626 -175.4397 4.114 -0.2866 179.5272 0.1067 -179.4213 0.1208 -179.6895 53.7214 -65.7648 174.5009 -61.5927 178.921 59.1868 178.2395 58.7532 -60.981 50.9289 -129.7132 169.1789 -11.4632 -71.9269 107.4309 -25.7352 91.826 -143.8253 -145.011 -27.4498 96.8989 89.3298 -153.109 -28.7603 -51.2864 -174.8784 70.7856 63.8623 -59.7297 -174.0657 -170.7505 65.6575 -48.6785 178.8443 56.8849 -59.1916 -58.9928 179.0478 62.9714 57.4948 -64.4646 179.4589 0.4279 -179.8171 -178.9429 0.8122 179.9432 0.3198 -0.6612 179.7155 60.3006 -179.6144 -59.7338 -178.4928 -58.4078 61.4728 -62.3788 57.7062 177.5868 179.3802 -0.6216 -0.3889 179.6093 0.0853 -179.7767 179.7025 -0.1595 179.8978 -0.2223 -0.1004 179.7796 -179.7498 0.3711 0.113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0483689120 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 5.325526 0.000000 2.959663 6.713046 0.000000 4.515432 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3.251016 1.402740 5.892482 0.000000 4.043064 4.013112 3.575578 2.723793 4.755126 5.827752 6.566361 2.536230 3.872832 3.675965 5.385996 3.508877 1.398396 6.242077 2.392234 0.000000 6.651754 10.856116 4.327587 5.613799 5.280110 4.843808 4.916176 5.531238 3.924745 4.620880 2.540391 6.005392 6.743729 1.530722 7.216585 7.706025 0.000000 2.683011 2.717293 4.360040 4.856046 5.897938 6.523610 8.009632 3.868348 5.060713 5.620348 6.294995 4.519299 2.440180 7.186945 1.393428 2.773783 8.473913 0.000000 4.541094 2.726928 4.759411 4.106351 6.042755 7.062885 7.926641 3.835475 5.030864 4.965891 6.504274 4.710265 2.442112 7.479983 2.784665 1.390496 8.899485 2.418896 0.000000 5.708789 9.087747 3.583694 2.985987 1.352602 2.213665 1.320812 3.224050 4.148292 3.491029 4.695279 2.530623 4.651002 4.029705 5.625815 5.323487 5.309269 6.922812 6.675650 0.000000 3.986815 1.754845 5.059215 4.982309 6.513527 7.346234 8.552045 4.340915 5.518075 5.792659 6.885150 5.108738 2.804302 7.877453 2.399654 2.391726 9.226610 1.389297 1.389482 7.360806 0.000000 5.836349 10.203645 4.099948 4.571092 2.091156 1.321586 1.363297 4.316831 4.847372 4.768717 4.861199 3.483527 5.751965 3.717667 6.360203 6.756605 4.593118 7.732260 8.063822 2.096325 8.476912 0.000000 4.174026 6.463085 2.069515 2.835021 4.679040 5.247736 5.876406 2.717334 1.098390 2.162787 2.161009 4.181272 3.010753 3.508943 3.642469 3.561207 4.695409 4.570589 4.508834 5.117424 4.928060 5.890534 0.000000 5.847229 8.496033 2.851110 2.065933 3.419842 4.191256 3.594342 2.990804 2.194835 1.092660 2.715045 3.757890 4.243248 2.829176 5.398408 4.639185 4.160509 6.583851 5.970759 3.000588 6.811689 4.214481 3.051898 0.000000 5.865076 7.400685 3.215667 2.069560 4.589378 5.525265 5.252495 3.128966 2.197818 1.092064 3.187678 4.374500 3.781905 4.024016 4.986281 3.747356 5.296992 5.906075 4.895211 4.411768 5.853255 5.814288 2.372984 1.785790 0.000000 5.987802 8.960072 3.347497 4.145574 5.299578 5.524315 5.584990 4.374228 2.132182 2.832327 1.097537 5.480418 5.250335 2.175328 5.918794 5.861248 2.787197 6.983323 6.935910 5.339176 7.423375 5.658643 2.501236 2.868831 3.075772 0.000000 4.732554 8.382639 2.731114 4.424135 5.043624 5.004524 5.756754 4.063389 2.131807 3.507703 1.095188 5.065286 4.791207 2.157869 5.070528 5.718610 2.755491 6.146376 6.698856 5.501728 6.869633 5.427524 2.392461 3.767106 4.041637 1.754132 0.000000 2.736890 6.689159 2.716958 3.349022 2.054794 2.503364 4.219336 2.174831 4.086752 4.318412 5.010692 1.086745 2.774415 4.942294 2.991222 3.937684 6.291840 4.230298 4.952450 3.348107 5.056547 3.757197 4.605367 4.655377 5.236391 5.985194 5.256978 0.000000 4.102786 6.647945 3.324413 2.613572 2.088023 3.238745 4.015946 2.145889 4.330916 3.931675 5.501158 1.091216 2.755787 5.493178 3.585488 3.353582 6.969174 4.656890 4.478493 2.808162 5.016096 4.130716 4.848528 4.234561 4.682927 6.281902 6.024740 1.777911 0.000000 4.817494 9.268928 2.544740 4.056500 3.269473 2.851783 3.542999 3.666879 2.794502 3.526373 2.150446 3.919332 4.958922 1.091962 5.414400 6.064781 2.164524 6.757996 7.295474 3.644487 7.578033 3.011282 3.748733 3.251237 4.494485 3.065917 2.502062 4.137862 4.932038 0.000000 6.081942 9.844692 3.231192 3.797723 3.662929 3.679839 3.238996 4.048994 2.838593 2.905812 2.173552 4.469655 5.449063 1.094621 6.256146 6.250844 2.154952 7.570572 7.566339 3.401134 8.132651 3.384352 3.865276 2.188894 3.702856 2.537445 3.070077 5.052184 5.273482 1.747324 0.000000 4.903371 4.869935 3.804209 2.291773 4.687397 5.890735 6.244903 2.690263 3.869768 3.253806 5.381542 3.643567 2.132495 6.171797 3.368811 1.081583 7.654532 3.855346 2.143359 4.980649 3.374323 6.649501 3.688718 4.137905 3.170070 5.729440 5.900219 4.324038 3.363777 6.114854 6.003211 0.000000 7.443783 11.291343 4.948085 5.974782 6.029647 5.748484 5.530488 6.100228 4.247189 4.797885 2.810896 6.726645 7.274073 2.183449 7.841100 8.098410 1.095070 9.049258 9.276239 5.897261 9.691183 5.420931 4.917194 4.295460 5.279871 2.611009 3.119756 7.120190 7.631624 3.082158 2.525745 7.954809 0.000000 7.200554 11.637550 4.955311 6.150627 5.359545 4.742526 4.639303 6.067769 4.744308 5.280459 3.493298 6.293958 7.385285 2.177225 7.868948 8.388872 1.093046 9.178748 9.633063 5.290949 9.971440 4.251275 5.614076 4.667337 6.031224 3.792927 3.759943 6.556706 7.237186 2.506297 2.489430 8.306871 1.766915 0.000000 6.447446 10.800967 4.531655 6.150989 5.794773 5.245797 5.708437 5.857363 4.227206 5.209049 2.801614 6.372760 6.919914 2.179291 7.189733 7.964863 1.094709 8.385016 9.066415 6.039471 9.237960 5.184372 4.837947 4.933049 5.877971 3.142377 2.567373 6.498369 7.400133 2.527370 3.073010 8.050501 1.767416 1.766655 0.000000 2.788452 2.859626 5.056920 5.833257 6.607147 7.072473 8.744320 4.736333 5.821230 6.540362 6.920590 5.265089 3.415974 7.791901 2.150356 3.854854 8.986407 1.081079 3.399515 7.725327 2.152111 8.330779 5.313933 7.482535 6.866934 7.649578 6.624568 4.791668 5.467789 7.297175 8.278836 4.936408 9.609985 9.682681 8.780151 0.000000 5.622778 2.870970 5.663654 4.705644 6.839488 7.942607 8.613563 4.692400 5.778910 5.525237 7.259689 5.557828 3.421235 8.270996 3.866642 2.156200 9.693068 3.398412 1.081980 7.333527 2.150030 8.875361 5.222718 6.510520 5.274573 7.576415 7.518618 5.896194 5.200093 8.168174 8.276371 2.482121 9.990771 10.440771 9.913066 4.292560 0.000000 6.158922 8.895252 3.935856 2.658787 2.135432 3.237890 2.150581 3.311998 4.284692 3.275462 5.022241 2.856288 4.611685 4.579608 5.765444 5.003819 5.912947 6.969930 6.346216 1.077886 7.203948 3.154475 5.157353 2.819324 4.006294 5.516234 5.920105 3.845920 2.814005 4.383508 3.839306 4.469374 6.355130 5.989238 6.700791 7.866679 6.870709 0.000000 6.472113 11.109161 4.887428 5.583864 3.131514 2.099860 2.154048 5.277415 5.592949 5.650288 5.357540 4.469511 6.692559 4.037640 7.192611 7.759120 4.573910 8.566384 9.051121 3.137481 9.393867 1.079172 6.640531 5.038337 6.691430 6.136638 5.825186 4.598382 5.153852 3.325537 3.804963 7.689286 5.443673 4.008514 5.103274 9.089224 9.892084 4.167461 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4605432 0.1335159 0.1290465 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= 613 613 613 613 613 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 2162.7071526351 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 -0.0485016666 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2164.9033435677 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 -0.0486333589 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2165.4748502240 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 -0.0487173270 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2165.3477133147 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 -0.0487328477 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2165.6027531768 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 -0.0487096889 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2165.4654081352 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 -0.0486752651 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2165.4693893428 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 -0.0486791079 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2165.1759399693 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 -0.0486644453 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2164.7742188925 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 -0.0486441541 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2164.6367721630 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 -0.0486517932 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2164.2849968860 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 -0.0486728021 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2164.7036767423 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 -0.0486714318 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2164.5772121410 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 -0.0486604445 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2164.6811655996 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 -0.0486768084 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2164.5784269428 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 -0.0486702846 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2164.5974585502 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 -0.0486687542 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= 2.42D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.60D-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= 613 612 613 613 613 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1816.69432766259 -1816.89543863674 -0.201110974158 -1817.20271834716 -0.307279710413 -1817.22029671933 -0.017578372177 -1817.23924799399 -0.018951274656 -1817.24000955592 -0.000761561929 -1817.24009631982 -0.000086763903 -1817.24010354368 -0.000007223854 -1817.24010416270 -0.000000619028 -1817.24010422704 -0.000000064335 -1817.24010423026 -0.000000003224 -1817.24010423131 -0.000000001048 -1817.24010423127 0.000000000043 -1817.24010423157 -0.000000000304 -1817.24010423152 0.000000000050 -1817.24010423 15 1.812066638878e+03 -8.636808497427e+03 2.827377814941e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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. 7.66582355e-01 6.52974874e-01 -9.07688203e-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 -0.005968915 -0.003828480 -0.013290495 0.014551423 -0.001881601 -0.000280197 -0.006953660 -0.004502870 -0.012162735 -0.000113965 0.012044113 0.010175033 0.011303008 0.002083986 0.004643718 0.001638191 -0.007756134 -0.017722641 -0.013753750 0.003576091 0.006379799 0.009563524 0.006420004 -0.005647093 -0.001139085 -0.009206472 0.006850447 -0.005607906 -0.006575352 0.008555633 0.000280132 -0.002944833 0.000012273 0.006396904 0.003455214 -0.003722629 0.000623669 0.000697145 0.000897922 -0.001154128 0.002607894 -0.000801721 0.002898102 0.001150935 0.003613890 -0.001143050 0.002189348 0.004962112 -0.002980082 -0.001253510 -0.000566246 0.002844467 -0.002075084 -0.003935648 0.001702511 0.001797045 0.004928772 0.006573888 0.006811864 0.014594221 -0.006351566 0.000682631 -0.000124199 -0.015832465 -0.002226306 -0.008157513 0.000967369 0.001094937 -0.000663328 -0.000015039 0.000814721 -0.001086861 0.001265115 0.000406895 0.000429191 -0.000286897 -0.000349584 0.001585088 0.000791236 -0.000431705 -0.001346012 -0.000256598 -0.001619011 0.000117051 -0.000155756 -0.000344852 0.001900450 0.001587560 0.000944083 -0.000716896 0.000288113 0.000940244 0.000855175 -0.002050409 0.000047656 0.000140759 -0.000313167 -0.000936719 0.002235560 -0.001976787 0.001125235 -0.000778011 0.000780239 -0.001694264 -0.001478528 0.000254600 -0.000184967 -0.000441471 0.001017628 0.000132889 0.000583256 0.001137072 -0.001009567 -0.000148972 -0.000411526 -0.000201620 -0.000389152 0.017722641 0.005105779 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1817.24432842216 -1817.24433775528 -0.000009333115 -1817.24433778308 -0.000000027799 -1817.24433784851 -0.000000065431 -1817.24433785601 -0.000000007507 -1817.24433785740 -0.000000001390 -1817.24433785747 -0.000000000071 -1817.24433785750 -0.000000000027 -1817.24433785731 0.000000000192 -1817.24433785755 -0.000000000242 -1817.24433786 10 1.811392459419e+03 -8.605183244189e+03 2.811997657117e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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) PT138705.500S Thu Sep 16 09:30:51 2021 6.91123045e-01 7.02041256e-01 -9.39404366e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1817.2443379 3.387E-9 6.178E-6 -8.3469242,2.8973918,5.4495324,7.7428825,0.3577621,-0.9160637 C01 [X(C15H17Cl2N3O2)] 0.6885971 -0.4786671 1.0722432 -0.000000893 0.000002963 0.000004081 -0.000007738 0.000000315 -0.000001757 0.000001090 0.000014201 0.000004068 -0.000005252 0.000002644 0.000018514 0.000012827 0.000019034 -0.000002084 -0.000004187 -0.000009199 -0.000002687 -0.000006435 0.000011590 0.000004569 -0.000004483 -0.000024135 -0.000024245 -0.000000769 -0.000008314 0.000000454 0.000009791 0.000009214 -0.000001488 0.000000756 -0.000000630 -0.000000892 0.000001048 0.000000047 0.000000223 0.000006560 0.000003093 0.000010787 -0.000000514 0.000000113 0.000001379 -0.000005010 -0.000005205 -0.000016705 -0.000007095 0.000000385 -0.000003159 0.000000987 0.000000146 0.000001019 -0.000005340 0.000003015 0.000006108 -0.000003150 -0.000000033 -0.000000140 0.000004890 -0.000014767 0.000008797 0.000018816 -0.000002760 -0.000003780 -0.000005145 -0.000004624 -0.000005199 0.000001353 -0.000000074 -0.000000287 -0.000002430 0.000001754 -0.000002612 -0.000000802 -0.000002187 0.000001253 0.000000147 0.000000272 -0.000000132 0.000001350 -0.000000838 -0.000000647 0.000001797 0.000001835 -0.000001546 -0.000000399 -0.000000051 0.000001326 0.000000938 -0.000000431 0.000000850 0.000000855 0.000001857 0.000001769 -0.000000208 -0.000001112 0.000001039 -0.000000276 -0.000000905 0.000001303 -0.000000536 0.000000675 0.000001191 -0.000000118 -0.000000376 -0.000000347 -0.000000565 -0.000000629 -0.000003152 0.000000478 0.000001053 -0.000000576 -0.000001389 0.000000781 0.000000781 -0.000000950 0.000001282 0.000001925 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-DEPAZ06 PAULAPLA Optimization propiconazole_RS CONF218 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_RS CONF218 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_RS/gas/CONF218/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 1.7585 1.7548 1.4019 1.4356 1.4304 1.436 1.3589 1.4491 1.3526 1.3216 1.3208 1.3633 1.5404 1.5373 1.5335 1.5236 1.0984 1.0927 1.0921 1.5337 1.0975 1.0952 1.0867 1.0912 1.4027 1.3984 1.5307 1.092 1.0946 1.3934 1.3905 1.0816 1.0951 1.093 1.0947 1.3893 1.0811 1.3895 1.082 1.0779 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 39 107.6547 108.9238 121.229 109.4527 129.1426 102.5392 102.6955 106.4729 109.4108 112.3175 107.6457 109.7758 111.0138 101.9689 109.495 108.7818 116.7672 109.4099 109.9527 104.1316 108.8129 109.1385 112.3019 112.5814 109.6504 114.9481 107.7621 107.8656 110.4298 109.1973 106.256 111.6395 107.388 109.759 110.564 108.0425 109.4357 123.2441 119.4492 117.3038 111.99 108.8053 110.4625 110.1151 109.208 106.0906 122.2429 116.2121 121.5445 122.2454 118.0445 119.7091 111.4351 111.0595 111.1242 107.7057 107.6311 107.7085 119.1606 120.1594 120.68 118.7096 120.8957 120.3946 110.3253 122.5463 127.1267 119.1361 119.8328 121.031 114.9862 121.6843 123.3292 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -28.6179 -144.6802 91.5656 33.5085 157.8012 -82.0167 10.8226 128.0637 -110.9889 9.6314 -110.3148 130.0635 175.9378 0.337 -104.0677 17.2791 136.1597 70.5814 -168.0719 -49.1913 -0.2911 179.2626 -175.4397 4.114 -0.2866 179.5272 0.1067 -179.4213 0.1208 -179.6895 53.7214 -65.7648 174.5009 -61.5927 178.921 59.1868 178.2395 58.7532 -60.981 50.9289 -129.7132 169.1789 -11.4632 -71.9269 107.4309 -25.7352 91.826 -143.8253 -145.011 -27.4498 96.8989 89.3298 -153.109 -28.7603 -51.2864 -174.8784 70.7856 63.8623 -59.7297 -174.0657 -170.7505 65.6575 -48.6785 178.8443 56.8849 -59.1916 -58.9928 179.0478 62.9714 57.4948 -64.4646 179.4589 0.4279 -179.8171 -178.9429 0.8122 179.9432 0.3198 -0.6612 179.7155 60.3006 -179.6144 -59.7338 -178.4928 -58.4078 61.4728 -62.3788 57.7062 177.5868 179.3802 -0.6216 -0.3889 179.6093 0.0853 -179.7767 179.7025 -0.1595 179.8978 -0.2223 -0.1004 179.7796 -179.7498 0.3711 0.113 -179.7662 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00114 0.00190 0.00267 0.00360 0.00395 0.00620 0.00727 0.00852 0.01167 0.01298 0.01750 0.01788 0.02128 0.02354 0.02408 0.02514 0.02718 0.03043 0.03521 0.03667 0.03674 0.03733 0.03809 0.03925 0.04051 0.04294 0.04571 0.04581 0.04664 0.04921 0.05047 0.05462 0.05801 0.06045 0.07027 0.07266 0.07461 0.07771 0.08333 0.09248 0.09629 0.09810 0.09993 0.10729 0.10815 0.11316 0.11565 0.11655 0.11757 0.12139 0.12229 0.12454 0.13817 0.15295 0.15643 0.16028 0.16077 0.16464 0.18284 0.18431 0.19256 0.19806 0.20176 0.20953 0.21472 0.22194 0.23262 0.23561 0.24227 0.24752 0.24846 0.25661 0.25857 0.26235 0.27614 0.28707 0.29479 0.30596 0.30955 0.31530 0.32243 0.32630 0.32643 0.32884 0.33079 0.33115 0.33301 0.33823 0.34001 0.34183 0.34440 0.34767 0.35220 0.35468 0.36055 0.36288 0.36491 0.36856 0.37209 0.37315 0.38150 0.41234 0.41824 0.42759 0.45136 0.46081 0.46303 0.50253 0.50984 0.52346 0.60077 Angle between quadratic step and forces= 75.80 degrees. 1 2 0.00043436 0.00000009 0.00000005 0.00000001 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 3.32307 3.31618 2.64925 2.71295 2.70298 2.71370 2.56791 2.73842 2.55605 2.49744 2.49597 2.57626 2.91095 2.90499 2.89791 2.87918 2.07566 2.06483 2.06370 2.89832 2.07405 2.06960 2.05365 2.06210 2.65079 2.64258 2.89265 2.06351 2.06853 2.63320 2.62766 2.04390 2.06938 2.06556 2.06870 2.62539 2.04294 2.62574 2.04465 2.03691 2.03934 1.87893 1.90108 2.11584 1.91031 2.25396 1.78965 1.79237 1.85830 1.90958 1.96031 1.87877 1.91595 1.93756 1.77969 1.91105 1.89860 2.03797 1.90956 1.91904 1.81744 1.89914 1.90483 1.96004 1.96492 1.91376 2.00622 1.88080 1.88261 1.92736 1.90585 1.85452 1.94848 1.87427 1.91566 1.92971 1.88570 1.91001 2.15101 2.08478 2.04734 1.95459 1.89901 1.92793 1.92187 1.90604 1.85163 2.13354 2.02828 2.12135 2.13359 2.06026 2.08932 1.94491 1.93835 1.93948 1.87982 1.87852 1.87987 2.07974 2.09718 2.10626 2.07187 2.11003 2.10128 1.92554 2.13884 2.21878 2.07932 2.09148 2.11239 2.00689 2.12379 2.15250 -0.49948 -2.52515 1.59812 0.58483 2.75415 -1.43146 0.18889 2.23513 -1.93712 0.16810 -1.92536 2.27004 3.07069 0.00588 -1.81632 0.30158 2.37643 1.23188 -2.93341 -0.85855 -0.00508 3.12872 -3.06200 0.07180 -0.00500 3.13334 0.00186 -3.13149 0.00211 -3.13617 0.93762 -1.14781 3.04562 -1.07500 3.12276 1.03300 3.11087 1.02544 -1.06432 0.88888 -2.26392 2.95273 -0.20007 -1.25536 1.87502 -0.44916 1.60267 -2.51023 -2.53092 -0.47909 1.69120 1.55910 -2.67226 -0.50196 -0.89512 -3.05220 1.23544 1.11461 -1.04248 -3.03802 -2.98016 1.14594 -0.84960 3.12142 0.99283 -1.03309 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0.00053 0.00059 0.00055 -0.00024 0.00011 0.00047 0.00054 0.00054 0.00005 0.00013 0.00012 -0.00014 -0.00003 0.00023 0.00035 -0.00004 -0.00007 0.00011 -0.00001 -0.00004 -0.00002 -0.00007 -0.00014 -0.00013 -0.00007 -0.00014 -0.00014 0.00002 -0.00005 -0.00005 0.00009 0.00008 0.00007 0.00006 -0.00001 -0.00003 -0.00055 -0.00056 -0.00055 -0.00053 -0.00054 -0.00052 -0.00060 -0.00061 -0.00060 -0.00012 -0.00012 -0.00012 -0.00019 -0.00019 -0.00019 -0.00012 -0.00012 -0.00012 -0.00019 -0.00019 -0.00019 -0.00018 -0.00018 -0.00018 -0.00017 -0.00017 -0.00017 -0.00000 -0.00000 0.00001 0.00001 0.00002 0.00004 0.00001 0.00003 -0.00009 -0.00009 -0.00009 -0.00010 -0.00010 -0.00010 -0.00008 -0.00008 -0.00008 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00004 -0.00005 -0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00003 0.00002 -0.00003 -0.00004 -0.00007 0.00003 0.00012 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00003 0.00001 0.00001 -0.00000 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0.00035 -0.00004 -0.00007 0.00011 -0.00001 -0.00004 -0.00002 -0.00007 -0.00014 -0.00013 -0.00007 -0.00014 -0.00014 0.00002 -0.00005 -0.00005 0.00009 0.00008 0.00007 0.00006 -0.00001 -0.00003 -0.00055 -0.00056 -0.00055 -0.00053 -0.00054 -0.00052 -0.00060 -0.00061 -0.00060 -0.00012 -0.00012 -0.00012 -0.00019 -0.00019 -0.00019 -0.00012 -0.00012 -0.00012 -0.00019 -0.00019 -0.00019 -0.00018 -0.00018 -0.00018 -0.00017 -0.00017 -0.00017 -0.00000 -0.00000 0.00001 0.00001 0.00002 0.00004 0.00001 0.00003 -0.00009 -0.00009 -0.00009 -0.00010 -0.00010 -0.00010 -0.00008 -0.00008 -0.00008 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00004 -0.00005 -0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00003 0.00002 3.32304 3.31613 2.64918 2.71298 2.70311 2.71368 2.56794 2.73842 2.55606 2.49744 2.49598 2.57628 2.91096 2.90498 2.89789 2.87916 2.07566 2.06484 2.06370 2.89832 2.07404 2.06961 2.05366 2.06210 2.65081 2.64256 2.89265 2.06351 2.06854 2.63319 2.62766 2.04390 2.06939 2.06556 2.06870 2.62540 2.04295 2.62575 2.04465 2.03691 2.03934 1.87888 1.90102 2.11586 1.91030 2.25393 1.78965 1.79237 1.85829 1.90964 1.96035 1.87874 1.91590 1.93755 1.77960 1.91105 1.89860 2.03806 1.90955 1.91905 1.81740 1.89917 1.90483 1.95999 1.96495 1.91378 2.00623 1.88081 1.88258 1.92736 1.90586 1.85452 1.94847 1.87431 1.91563 1.92975 1.88566 1.91001 2.15097 2.08480 2.04736 1.95458 1.89900 1.92792 1.92188 1.90606 1.85164 2.13354 2.02832 2.12132 2.13358 2.06027 2.08932 1.94491 1.93836 1.93948 1.87982 1.87852 1.87987 2.07977 2.09716 2.10625 2.07189 2.11002 2.10128 1.92555 2.13885 2.21876 2.07933 2.09149 2.11236 2.00689 2.12380 2.15249 -0.49955 -2.52520 1.59800 0.58522 2.75458 -1.43101 0.18859 2.23489 -1.93743 0.16863 -1.92476 2.27058 3.07046 0.00599 -1.81586 0.30212 2.37697 1.23193 -2.93328 -0.85843 -0.00522 3.12869 -3.06177 0.07215 -0.00504 3.13327 0.00197 -3.13150 0.00207 -3.13619 0.93755 -1.14795 3.04548 -1.07507 3.12262 1.03287 3.11089 1.02539 -1.06437 0.88897 -2.26385 2.95280 -0.20001 -1.25538 1.87500 -0.44971 1.60210 -2.51077 -2.53144 -0.47963 1.69068 1.55850 -2.67287 -0.50256 -0.89523 -3.05232 1.23532 1.11442 -1.04267 -3.03821 -2.98028 1.14582 -0.84972 3.12123 0.99264 -1.03328 -1.02980 3.12480 1.09888 1.00330 -1.12529 3.13198 0.00747 -3.13840 -3.12313 0.01418 3.14062 0.00562 -0.01153 3.13666 1.05235 -3.13495 -1.04264 -3.11539 -1.01951 1.07280 -1.08880 1.00709 3.09939 3.13076 -0.01086 -0.00680 3.13476 0.00147 -3.13772 3.13636 -0.00283 3.13981 -0.00387 -0.00176 3.13775 -3.13720 0.00649 0.00200 -3.13749 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001891 0.000434 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.234540e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2164.5974585502 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 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4.570804 5.167579 6.663658 2.587490 3.913869 4.514463 5.136223 3.251016 1.402740 5.892482 0.000000 4.043064 4.013112 3.575578 2.723793 4.755126 5.827752 6.566361 2.536230 3.872832 3.675965 5.385996 3.508877 1.398396 6.242077 2.392234 0.000000 6.651754 10.856116 4.327587 5.613799 5.280110 4.843808 4.916176 5.531238 3.924745 4.620880 2.540391 6.005392 6.743729 1.530722 7.216585 7.706025 0.000000 2.683011 2.717293 4.360040 4.856046 5.897938 6.523610 8.009632 3.868348 5.060713 5.620348 6.294995 4.519299 2.440180 7.186945 1.393428 2.773783 8.473913 0.000000 4.541094 2.726928 4.759411 4.106351 6.042755 7.062885 7.926641 3.835475 5.030864 4.965891 6.504274 4.710265 2.442112 7.479983 2.784665 1.390496 8.899485 2.418896 0.000000 5.708789 9.087747 3.583694 2.985987 1.352602 2.213665 1.320812 3.224050 4.148292 3.491029 4.695279 2.530623 4.651002 4.029705 5.625815 5.323487 5.309269 6.922812 6.675650 0.000000 3.986815 1.754845 5.059215 4.982309 6.513527 7.346234 8.552045 4.340915 5.518075 5.792659 6.885150 5.108738 2.804302 7.877453 2.399654 2.391726 9.226610 1.389297 1.389482 7.360806 0.000000 5.836349 10.203645 4.099948 4.571092 2.091156 1.321586 1.363297 4.316831 4.847372 4.768717 4.861199 3.483527 5.751965 3.717667 6.360203 6.756605 4.593118 7.732260 8.063822 2.096325 8.476912 0.000000 4.174026 6.463085 2.069515 2.835021 4.679040 5.247736 5.876406 2.717334 1.098390 2.162787 2.161009 4.181272 3.010753 3.508943 3.642469 3.561207 4.695409 4.570589 4.508834 5.117424 4.928060 5.890534 0.000000 5.847229 8.496033 2.851110 2.065933 3.419842 4.191256 3.594342 2.990804 2.194835 1.092660 2.715045 3.757890 4.243248 2.829176 5.398408 4.639185 4.160509 6.583851 5.970759 3.000588 6.811689 4.214481 3.051898 0.000000 5.865076 7.400685 3.215667 2.069560 4.589378 5.525265 5.252495 3.128966 2.197818 1.092064 3.187678 4.374500 3.781905 4.024016 4.986281 3.747356 5.296992 5.906075 4.895211 4.411768 5.853255 5.814288 2.372984 1.785790 0.000000 5.987802 8.960072 3.347497 4.145574 5.299578 5.524315 5.584990 4.374228 2.132182 2.832327 1.097537 5.480418 5.250335 2.175328 5.918794 5.861248 2.787197 6.983323 6.935910 5.339176 7.423375 5.658643 2.501236 2.868831 3.075772 0.000000 4.732554 8.382639 2.731114 4.424135 5.043624 5.004524 5.756754 4.063389 2.131807 3.507703 1.095188 5.065286 4.791207 2.157869 5.070528 5.718610 2.755491 6.146376 6.698856 5.501728 6.869633 5.427524 2.392461 3.767106 4.041637 1.754132 0.000000 2.736890 6.689159 2.716958 3.349022 2.054794 2.503364 4.219336 2.174831 4.086752 4.318412 5.010692 1.086745 2.774415 4.942294 2.991222 3.937684 6.291840 4.230298 4.952450 3.348107 5.056547 3.757197 4.605367 4.655377 5.236391 5.985194 5.256978 0.000000 4.102786 6.647945 3.324413 2.613572 2.088023 3.238745 4.015946 2.145889 4.330916 3.931675 5.501158 1.091216 2.755787 5.493178 3.585488 3.353582 6.969174 4.656890 4.478493 2.808162 5.016096 4.130716 4.848528 4.234561 4.682927 6.281902 6.024740 1.777911 0.000000 4.817494 9.268928 2.544740 4.056500 3.269473 2.851783 3.542999 3.666879 2.794502 3.526373 2.150446 3.919332 4.958922 1.091962 5.414400 6.064781 2.164524 6.757996 7.295474 3.644487 7.578033 3.011282 3.748733 3.251237 4.494485 3.065917 2.502062 4.137862 4.932038 0.000000 6.081942 9.844692 3.231192 3.797723 3.662929 3.679839 3.238996 4.048994 2.838593 2.905812 2.173552 4.469655 5.449063 1.094621 6.256146 6.250844 2.154952 7.570572 7.566339 3.401134 8.132651 3.384352 3.865276 2.188894 3.702856 2.537445 3.070077 5.052184 5.273482 1.747324 0.000000 4.903371 4.869935 3.804209 2.291773 4.687397 5.890735 6.244903 2.690263 3.869768 3.253806 5.381542 3.643567 2.132495 6.171797 3.368811 1.081583 7.654532 3.855346 2.143359 4.980649 3.374323 6.649501 3.688718 4.137905 3.170070 5.729440 5.900219 4.324038 3.363777 6.114854 6.003211 0.000000 7.443783 11.291343 4.948085 5.974782 6.029647 5.748484 5.530488 6.100228 4.247189 4.797885 2.810896 6.726645 7.274073 2.183449 7.841100 8.098410 1.095070 9.049258 9.276239 5.897261 9.691183 5.420931 4.917194 4.295460 5.279871 2.611009 3.119756 7.120190 7.631624 3.082158 2.525745 7.954809 0.000000 7.200554 11.637550 4.955311 6.150627 5.359545 4.742526 4.639303 6.067769 4.744308 5.280459 3.493298 6.293958 7.385285 2.177225 7.868948 8.388872 1.093046 9.178748 9.633063 5.290949 9.971440 4.251275 5.614076 4.667337 6.031224 3.792927 3.759943 6.556706 7.237186 2.506297 2.489430 8.306871 1.766915 0.000000 6.447446 10.800967 4.531655 6.150989 5.794773 5.245797 5.708437 5.857363 4.227206 5.209049 2.801614 6.372760 6.919914 2.179291 7.189733 7.964863 1.094709 8.385016 9.066415 6.039471 9.237960 5.184372 4.837947 4.933049 5.877971 3.142377 2.567373 6.498369 7.400133 2.527370 3.073010 8.050501 1.767416 1.766655 0.000000 2.788452 2.859626 5.056920 5.833257 6.607147 7.072473 8.744320 4.736333 5.821230 6.540362 6.920590 5.265089 3.415974 7.791901 2.150356 3.854854 8.986407 1.081079 3.399515 7.725327 2.152111 8.330779 5.313933 7.482535 6.866934 7.649578 6.624568 4.791668 5.467789 7.297175 8.278836 4.936408 9.609985 9.682681 8.780151 0.000000 5.622778 2.870970 5.663654 4.705644 6.839488 7.942607 8.613563 4.692400 5.778910 5.525237 7.259689 5.557828 3.421235 8.270996 3.866642 2.156200 9.693068 3.398412 1.081980 7.333527 2.150030 8.875361 5.222718 6.510520 5.274573 7.576415 7.518618 5.896194 5.200093 8.168174 8.276371 2.482121 9.990771 10.440771 9.913066 4.292560 0.000000 6.158922 8.895252 3.935856 2.658787 2.135432 3.237890 2.150581 3.311998 4.284692 3.275462 5.022241 2.856288 4.611685 4.579608 5.765444 5.003819 5.912947 6.969930 6.346216 1.077886 7.203948 3.154475 5.157353 2.819324 4.006294 5.516234 5.920105 3.845920 2.814005 4.383508 3.839306 4.469374 6.355130 5.989238 6.700791 7.866679 6.870709 0.000000 6.472113 11.109161 4.887428 5.583864 3.131514 2.099860 2.154048 5.277415 5.592949 5.650288 5.357540 4.469511 6.692559 4.037640 7.192611 7.759120 4.573910 8.566384 9.051121 3.137481 9.393867 1.079172 6.640531 5.038337 6.691430 6.136638 5.825186 4.598382 5.153852 3.325537 3.804963 7.689286 5.443673 4.008514 5.103274 9.089224 9.892084 4.167461 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4605432 0.1335159 0.1290465 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= 2.42D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.60D-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= 613 612 613 613 613 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24433785740 -1817.24433786 1 1.811392459194e+03 -8.605183245203e+03 2.811997658356e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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. 12064 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 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 78.68% of shell-pairs survive, threshold= 0.20 IRatSp=79. 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= 2.59D+02 5.93D+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= 6.07D+01 1.01D+00. 117 vectors produced by pass 2 Test12= 4.54D-14 1.00D-09 XBig12= 6.18D-01 5.21D-02. 117 vectors produced by pass 3 Test12= 4.54D-14 1.00D-09 XBig12= 3.15D-03 3.49D-03. 117 vectors produced by pass 4 Test12= 4.54D-14 1.00D-09 XBig12= 8.41D-06 2.76D-04. 108 vectors produced by pass 5 Test12= 4.54D-14 1.00D-09 XBig12= 1.68D-08 1.22D-05. 46 vectors produced by pass 6 Test12= 4.54D-14 1.00D-09 XBig12= 2.53D-11 3.84D-07. 3 vectors produced by pass 7 Test12= 4.54D-14 1.00D-09 XBig12= 3.42D-14 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 742 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 297.447 2.384 166.132 -10.202 3.552 206.484 391.710 7.957 240.478 -11.185 11.142 360.993 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT94218.500S Thu Sep 16 10:36:25 2021 6.91122547e-01 7.02041284e-01 -9.39403687e-01 2.97446695e+02 2.38368129e+00 1.66132272e+02 -1.02020203e+01 3.55216197e+00 2.06484017e+02 -0.0017 -0.0005 0.0019 1.6129 3.6234 6.4632 27.2447 31.3880 47.4176 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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-0.000000564 -0.000000628 -0.000003149 0.000000484 0.000001054 -0.000000570 -0.000001385 0.000000783 0.000000790 -0.000000944 0.000001283 0.000001931 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 16-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_RS/gas/CONF218/ #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_RS CONF218 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 2164.5974585502 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 -0.0486687542 0.000000 5.381682 0.000000 3.051100 6.770993 0.000000 4.592009 6.685510 2.269038 0.000000 4.455823 8.235922 2.812494 2.866584 0.000000 4.573016 9.046439 3.260350 4.019499 1.358878 0.000000 6.485340 10.291626 4.331244 4.130840 2.194352 2.264344 0.000000 3.190044 6.095725 1.401922 1.430358 2.473683 3.408335 4.306848 0.000000 4.216308 7.162393 1.435629 2.342893 3.792101 4.313407 4.816727 2.290677 0.000000 5.159511 7.454124 2.307770 1.436029 3.568147 4.443639 4.316609 2.332465 1.533510 0.000000 5.026625 8.483513 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2.773783 8.473913 0.000000 4.541094 2.726928 4.759411 4.106351 6.042755 7.062885 7.926641 3.835475 5.030864 4.965891 6.504274 4.710265 2.442112 7.479983 2.784665 1.390496 8.899485 2.418896 0.000000 5.708789 9.087747 3.583694 2.985987 1.352602 2.213665 1.320812 3.224050 4.148292 3.491029 4.695279 2.530623 4.651002 4.029705 5.625815 5.323487 5.309269 6.922812 6.675650 0.000000 3.986815 1.754845 5.059215 4.982309 6.513527 7.346234 8.552045 4.340915 5.518075 5.792659 6.885150 5.108738 2.804302 7.877453 2.399654 2.391726 9.226610 1.389297 1.389482 7.360806 0.000000 5.836349 10.203645 4.099948 4.571092 2.091156 1.321586 1.363297 4.316831 4.847372 4.768717 4.861199 3.483527 5.751965 3.717667 6.360203 6.756605 4.593118 7.732260 8.063822 2.096325 8.476912 0.000000 4.174026 6.463085 2.069515 2.835021 4.679040 5.247736 5.876406 2.717334 1.098390 2.162787 2.161009 4.181272 3.010753 3.508943 3.642469 3.561207 4.695409 4.570589 4.508834 5.117424 4.928060 5.890534 0.000000 5.847229 8.496033 2.851110 2.065933 3.419842 4.191256 3.594342 2.990804 2.194835 1.092660 2.715045 3.757890 4.243248 2.829176 5.398408 4.639185 4.160509 6.583851 5.970759 3.000588 6.811689 4.214481 3.051898 0.000000 5.865076 7.400685 3.215667 2.069560 4.589378 5.525265 5.252495 3.128966 2.197818 1.092064 3.187678 4.374500 3.781905 4.024016 4.986281 3.747356 5.296992 5.906075 4.895211 4.411768 5.853255 5.814288 2.372984 1.785790 0.000000 5.987802 8.960072 3.347497 4.145574 5.299578 5.524315 5.584990 4.374228 2.132182 2.832327 1.097537 5.480418 5.250335 2.175328 5.918794 5.861248 2.787197 6.983323 6.935910 5.339176 7.423375 5.658643 2.501236 2.868831 3.075772 0.000000 4.732554 8.382639 2.731114 4.424135 5.043624 5.004524 5.756754 4.063389 2.131807 3.507703 1.095188 5.065286 4.791207 2.157869 5.070528 5.718610 2.755491 6.146376 6.698856 5.501728 6.869633 5.427524 2.392461 3.767106 4.041637 1.754132 0.000000 2.736890 6.689159 2.716958 3.349022 2.054794 2.503364 4.219336 2.174831 4.086752 4.318412 5.010692 1.086745 2.774415 4.942294 2.991222 3.937684 6.291840 4.230298 4.952450 3.348107 5.056547 3.757197 4.605367 4.655377 5.236391 5.985194 5.256978 0.000000 4.102786 6.647945 3.324413 2.613572 2.088023 3.238745 4.015946 2.145889 4.330916 3.931675 5.501158 1.091216 2.755787 5.493178 3.585488 3.353582 6.969174 4.656890 4.478493 2.808162 5.016096 4.130716 4.848528 4.234561 4.682927 6.281902 6.024740 1.777911 0.000000 4.817494 9.268928 2.544740 4.056500 3.269473 2.851783 3.542999 3.666879 2.794502 3.526373 2.150446 3.919332 4.958922 1.091962 5.414400 6.064781 2.164524 6.757996 7.295474 3.644487 7.578033 3.011282 3.748733 3.251237 4.494485 3.065917 2.502062 4.137862 4.932038 0.000000 6.081942 9.844692 3.231192 3.797723 3.662929 3.679839 3.238996 4.048994 2.838593 2.905812 2.173552 4.469655 5.449063 1.094621 6.256146 6.250844 2.154952 7.570572 7.566339 3.401134 8.132651 3.384352 3.865276 2.188894 3.702856 2.537445 3.070077 5.052184 5.273482 1.747324 0.000000 4.903371 4.869935 3.804209 2.291773 4.687397 5.890735 6.244903 2.690263 3.869768 3.253806 5.381542 3.643567 2.132495 6.171797 3.368811 1.081583 7.654532 3.855346 2.143359 4.980649 3.374323 6.649501 3.688718 4.137905 3.170070 5.729440 5.900219 4.324038 3.363777 6.114854 6.003211 0.000000 7.443783 11.291343 4.948085 5.974782 6.029647 5.748484 5.530488 6.100228 4.247189 4.797885 2.810896 6.726645 7.274073 2.183449 7.841100 8.098410 1.095070 9.049258 9.276239 5.897261 9.691183 5.420931 4.917194 4.295460 5.279871 2.611009 3.119756 7.120190 7.631624 3.082158 2.525745 7.954809 0.000000 7.200554 11.637550 4.955311 6.150627 5.359545 4.742526 4.639303 6.067769 4.744308 5.280459 3.493298 6.293958 7.385285 2.177225 7.868948 8.388872 1.093046 9.178748 9.633063 5.290949 9.971440 4.251275 5.614076 4.667337 6.031224 3.792927 3.759943 6.556706 7.237186 2.506297 2.489430 8.306871 1.766915 0.000000 6.447446 10.800967 4.531655 6.150989 5.794773 5.245797 5.708437 5.857363 4.227206 5.209049 2.801614 6.372760 6.919914 2.179291 7.189733 7.964863 1.094709 8.385016 9.066415 6.039471 9.237960 5.184372 4.837947 4.933049 5.877971 3.142377 2.567373 6.498369 7.400133 2.527370 3.073010 8.050501 1.767416 1.766655 0.000000 2.788452 2.859626 5.056920 5.833257 6.607147 7.072473 8.744320 4.736333 5.821230 6.540362 6.920590 5.265089 3.415974 7.791901 2.150356 3.854854 8.986407 1.081079 3.399515 7.725327 2.152111 8.330779 5.313933 7.482535 6.866934 7.649578 6.624568 4.791668 5.467789 7.297175 8.278836 4.936408 9.609985 9.682681 8.780151 0.000000 5.622778 2.870970 5.663654 4.705644 6.839488 7.942607 8.613563 4.692400 5.778910 5.525237 7.259689 5.557828 3.421235 8.270996 3.866642 2.156200 9.693068 3.398412 1.081980 7.333527 2.150030 8.875361 5.222718 6.510520 5.274573 7.576415 7.518618 5.896194 5.200093 8.168174 8.276371 2.482121 9.990771 10.440771 9.913066 4.292560 0.000000 6.158922 8.895252 3.935856 2.658787 2.135432 3.237890 2.150581 3.311998 4.284692 3.275462 5.022241 2.856288 4.611685 4.579608 5.765444 5.003819 5.912947 6.969930 6.346216 1.077886 7.203948 3.154475 5.157353 2.819324 4.006294 5.516234 5.920105 3.845920 2.814005 4.383508 3.839306 4.469374 6.355130 5.989238 6.700791 7.866679 6.870709 0.000000 6.472113 11.109161 4.887428 5.583864 3.131514 2.099860 2.154048 5.277415 5.592949 5.650288 5.357540 4.469511 6.692559 4.037640 7.192611 7.759120 4.573910 8.566384 9.051121 3.137481 9.393867 1.079172 6.640531 5.038337 6.691430 6.136638 5.825186 4.598382 5.153852 3.325537 3.804963 7.689286 5.443673 4.008514 5.103274 9.089224 9.892084 4.167461 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4605432 0.1335159 0.1290465 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= 2.42D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.60D-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= 613 612 613 613 613 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24433785735 -1817.24433786 1 1.811392459462e+03 -8.605183244129e+03 2.811997657013e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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. PT737.500S Thu Sep 16 10:36:57 2021 GINC-DEPAZ06 PAULAPLA 16-Sep-2021 0 Wavefunction propiconazole_RS CONF218 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2443379 RMSD=3.094e-09 Dipole=0.6885976,-0.4786668,1.072244 Quadrupole=-8.3469215,2.8973905,5.449531,7.7428824,0.3577619,-0.9160624 PG=C01 [X(C15H17Cl2N3O2)] 0 1.0642706947 -0.6829935213 -2.3623795449 0 5.8225867634 -0.3893942357 0.1345635373 0 -0.9390079044 -0.6875856243 -0.0610617089 0 -0.5855995027 0.7120050789 1.689590138 0 -2.0796049584 1.8494749342 -0.4763774158 0 -2.8683635586 1.4953485651 -1.524711407 0 -4.1302233119 2.228610343 0.206557027 0 -0.2125536152 0.4441444603 0.3349641452 0 -1.1889969139 -1.4768745767 1.1117811572 0 -1.3416581223 -0.4002284347 2.1930680927 0 -2.3909828439 -2.3812078389 0.8693770976 0 -0.6443825958 1.6533047537 -0.5161000965 0 1.30619619 0.2228990309 0.2477627734 0 -3.6424328218 -1.6669470364 0.3440100397 0 1.9465582328 -0.2729977248 -0.8975333519 0 2.1109296696 0.5365098489 1.3475638174 0 -4.797431387 -2.6408674572 0.0979066605 0 3.3263639631 -0.4634245735 -0.9364506937 0 3.4899059521 0.3585229122 1.3326272195 0 -2.8545985255 2.2798686583 0.5452284173 0 4.0852786661 -0.1467767473 0.1833383869 0 -4.0828834873 1.7442596697 -1.066918844 0 -0.2994570168 -2.0848875484 1.3250897944 0 -2.3808064602 -0.0891925097 2.3247230355 0 -0.9263049523 -0.7096224975 3.1545049676 0 -2.6133314289 -2.9018118253 1.8096542341 0 -2.0908314234 -3.1545461833 0.15432957 0 -0.3652255074 1.5072431871 -1.5561733843 0 -0.1400798209 2.5387520882 -0.1256963392 0 -3.3877506529 -1.1450727208 -0.5807413887 0 -3.9665297608 -0.8946735964 1.0488154569 0 1.6300850962 0.924234532 2.2354149885 0 -5.0884749554 -3.1573527995 1.0186213036 0 -5.6784139601 -2.1173400633 -0.2822754418 0 -4.5205247173 -3.4036728798 -0.6368297348 0 3.7959413372 -0.8529202191 -1.8289311039 0 4.0913269604 0.6052026934 2.1975676687 0 -2.4443126298 2.602461444 1.4883287097 0 -4.9617123481 1.5744566705 -1.6697778491 Gaussian 16 16-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=checkguess=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_RS/gas/CONF218/ #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_RS CONF218 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 2164.5974585502 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 -0.0486687542 0.000000 5.381682 0.000000 3.051100 6.770993 0.000000 4.592009 6.685510 2.269038 0.000000 4.455823 8.235922 2.812494 2.866584 0.000000 4.573016 9.046439 3.260350 4.019499 1.358878 0.000000 6.485340 10.291626 4.331244 4.130840 2.194352 2.264344 0.000000 3.190044 6.095725 1.401922 1.430358 2.473683 3.408335 4.306848 0.000000 4.216308 7.162393 1.435629 2.342893 3.792101 4.313407 4.816727 2.290677 0.000000 5.159511 7.454124 2.307770 1.436029 3.568147 4.443639 4.316609 2.332465 1.533510 0.000000 5.026625 8.483513 2.417086 3.674252 4.450471 4.581183 4.971389 3.607460 1.523597 2.603367 0.000000 3.433152 6.813052 2.402838 2.398868 1.449111 2.447108 3.606147 1.540407 3.569961 3.470271 4.609496 0.000000 2.773448 4.559112 2.442396 2.428370 3.825412 4.710387 5.794759 1.537256 3.140342 3.344194 4.564746 2.536593 0.000000 5.517768 9.553146 2.903746 4.100516 3.934551 3.753854 3.928384 4.027513 2.577780 3.212033 1.533723 4.555455 5.298086 0.000000 1.758494 4.012776 3.032830 3.751701 4.570804 5.167579 6.663658 2.587490 3.913869 4.514463 5.136223 3.251016 1.402740 5.892482 0.000000 4.043064 4.013112 3.575578 2.723793 4.755126 5.827752 6.566361 2.536230 3.872832 3.675965 5.385996 3.508877 1.398396 6.242077 2.392234 0.000000 6.651754 10.856116 4.327587 5.613799 5.280110 4.843808 4.916176 5.531238 3.924745 4.620880 2.540391 6.005392 6.743729 1.530722 7.216585 7.706025 0.000000 2.683011 2.717293 4.360040 4.856046 5.897938 6.523610 8.009632 3.868348 5.060713 5.620348 6.294995 4.519299 2.440180 7.186945 1.393428 2.773783 8.473913 0.000000 4.541094 2.726928 4.759411 4.106351 6.042755 7.062885 7.926641 3.835475 5.030864 4.965891 6.504274 4.710265 2.442112 7.479983 2.784665 1.390496 8.899485 2.418896 0.000000 5.708789 9.087747 3.583694 2.985987 1.352602 2.213665 1.320812 3.224050 4.148292 3.491029 4.695279 2.530623 4.651002 4.029705 5.625815 5.323487 5.309269 6.922812 6.675650 0.000000 3.986815 1.754845 5.059215 4.982309 6.513527 7.346234 8.552045 4.340915 5.518075 5.792659 6.885150 5.108738 2.804302 7.877453 2.399654 2.391726 9.226610 1.389297 1.389482 7.360806 0.000000 5.836349 10.203645 4.099948 4.571092 2.091156 1.321586 1.363297 4.316831 4.847372 4.768717 4.861199 3.483527 5.751965 3.717667 6.360203 6.756605 4.593118 7.732260 8.063822 2.096325 8.476912 0.000000 4.174026 6.463085 2.069515 2.835021 4.679040 5.247736 5.876406 2.717334 1.098390 2.162787 2.161009 4.181272 3.010753 3.508943 3.642469 3.561207 4.695409 4.570589 4.508834 5.117424 4.928060 5.890534 0.000000 5.847229 8.496033 2.851110 2.065933 3.419842 4.191256 3.594342 2.990804 2.194835 1.092660 2.715045 3.757890 4.243248 2.829176 5.398408 4.639185 4.160509 6.583851 5.970759 3.000588 6.811689 4.214481 3.051898 0.000000 5.865076 7.400685 3.215667 2.069560 4.589378 5.525265 5.252495 3.128966 2.197818 1.092064 3.187678 4.374500 3.781905 4.024016 4.986281 3.747356 5.296992 5.906075 4.895211 4.411768 5.853255 5.814288 2.372984 1.785790 0.000000 5.987802 8.960072 3.347497 4.145574 5.299578 5.524315 5.584990 4.374228 2.132182 2.832327 1.097537 5.480418 5.250335 2.175328 5.918794 5.861248 2.787197 6.983323 6.935910 5.339176 7.423375 5.658643 2.501236 2.868831 3.075772 0.000000 4.732554 8.382639 2.731114 4.424135 5.043624 5.004524 5.756754 4.063389 2.131807 3.507703 1.095188 5.065286 4.791207 2.157869 5.070528 5.718610 2.755491 6.146376 6.698856 5.501728 6.869633 5.427524 2.392461 3.767106 4.041637 1.754132 0.000000 2.736890 6.689159 2.716958 3.349022 2.054794 2.503364 4.219336 2.174831 4.086752 4.318412 5.010692 1.086745 2.774415 4.942294 2.991222 3.937684 6.291840 4.230298 4.952450 3.348107 5.056547 3.757197 4.605367 4.655377 5.236391 5.985194 5.256978 0.000000 4.102786 6.647945 3.324413 2.613572 2.088023 3.238745 4.015946 2.145889 4.330916 3.931675 5.501158 1.091216 2.755787 5.493178 3.585488 3.353582 6.969174 4.656890 4.478493 2.808162 5.016096 4.130716 4.848528 4.234561 4.682927 6.281902 6.024740 1.777911 0.000000 4.817494 9.268928 2.544740 4.056500 3.269473 2.851783 3.542999 3.666879 2.794502 3.526373 2.150446 3.919332 4.958922 1.091962 5.414400 6.064781 2.164524 6.757996 7.295474 3.644487 7.578033 3.011282 3.748733 3.251237 4.494485 3.065917 2.502062 4.137862 4.932038 0.000000 6.081942 9.844692 3.231192 3.797723 3.662929 3.679839 3.238996 4.048994 2.838593 2.905812 2.173552 4.469655 5.449063 1.094621 6.256146 6.250844 2.154952 7.570572 7.566339 3.401134 8.132651 3.384352 3.865276 2.188894 3.702856 2.537445 3.070077 5.052184 5.273482 1.747324 0.000000 4.903371 4.869935 3.804209 2.291773 4.687397 5.890735 6.244903 2.690263 3.869768 3.253806 5.381542 3.643567 2.132495 6.171797 3.368811 1.081583 7.654532 3.855346 2.143359 4.980649 3.374323 6.649501 3.688718 4.137905 3.170070 5.729440 5.900219 4.324038 3.363777 6.114854 6.003211 0.000000 7.443783 11.291343 4.948085 5.974782 6.029647 5.748484 5.530488 6.100228 4.247189 4.797885 2.810896 6.726645 7.274073 2.183449 7.841100 8.098410 1.095070 9.049258 9.276239 5.897261 9.691183 5.420931 4.917194 4.295460 5.279871 2.611009 3.119756 7.120190 7.631624 3.082158 2.525745 7.954809 0.000000 7.200554 11.637550 4.955311 6.150627 5.359545 4.742526 4.639303 6.067769 4.744308 5.280459 3.493298 6.293958 7.385285 2.177225 7.868948 8.388872 1.093046 9.178748 9.633063 5.290949 9.971440 4.251275 5.614076 4.667337 6.031224 3.792927 3.759943 6.556706 7.237186 2.506297 2.489430 8.306871 1.766915 0.000000 6.447446 10.800967 4.531655 6.150989 5.794773 5.245797 5.708437 5.857363 4.227206 5.209049 2.801614 6.372760 6.919914 2.179291 7.189733 7.964863 1.094709 8.385016 9.066415 6.039471 9.237960 5.184372 4.837947 4.933049 5.877971 3.142377 2.567373 6.498369 7.400133 2.527370 3.073010 8.050501 1.767416 1.766655 0.000000 2.788452 2.859626 5.056920 5.833257 6.607147 7.072473 8.744320 4.736333 5.821230 6.540362 6.920590 5.265089 3.415974 7.791901 2.150356 3.854854 8.986407 1.081079 3.399515 7.725327 2.152111 8.330779 5.313933 7.482535 6.866934 7.649578 6.624568 4.791668 5.467789 7.297175 8.278836 4.936408 9.609985 9.682681 8.780151 0.000000 5.622778 2.870970 5.663654 4.705644 6.839488 7.942607 8.613563 4.692400 5.778910 5.525237 7.259689 5.557828 3.421235 8.270996 3.866642 2.156200 9.693068 3.398412 1.081980 7.333527 2.150030 8.875361 5.222718 6.510520 5.274573 7.576415 7.518618 5.896194 5.200093 8.168174 8.276371 2.482121 9.990771 10.440771 9.913066 4.292560 0.000000 6.158922 8.895252 3.935856 2.658787 2.135432 3.237890 2.150581 3.311998 4.284692 3.275462 5.022241 2.856288 4.611685 4.579608 5.765444 5.003819 5.912947 6.969930 6.346216 1.077886 7.203948 3.154475 5.157353 2.819324 4.006294 5.516234 5.920105 3.845920 2.814005 4.383508 3.839306 4.469374 6.355130 5.989238 6.700791 7.866679 6.870709 0.000000 6.472113 11.109161 4.887428 5.583864 3.131514 2.099860 2.154048 5.277415 5.592949 5.650288 5.357540 4.469511 6.692559 4.037640 7.192611 7.759120 4.573910 8.566384 9.051121 3.137481 9.393867 1.079172 6.640531 5.038337 6.691430 6.136638 5.825186 4.598382 5.153852 3.325537 3.804963 7.689286 5.443673 4.008514 5.103274 9.089224 9.892084 4.167461 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4605432 0.1335159 0.1290465 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= 2.42D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.60D-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= 613 612 613 613 613 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24433785736 -1817.24433786 1 1.811392459462e+03 -8.605183244129e+03 2.811997657013e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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 4.9681 249.56 0.0047 0.000 87 90 0.37592 87 91 -0.14928 88 90 -0.14792 88 91 -0.14718 89 90 0.17212 89 91 0.49940 -1817.06176223 2 Singlet-A 5.4199 228.76 0.1045 0.000 85 90 -0.12344 87 91 -0.17650 88 90 0.26157 89 90 0.59439 89 91 -0.12737 3 Singlet-A 5.5575 223.09 0.0190 0.000 85 90 -0.20376 87 90 0.20608 87 91 0.28053 88 90 0.50316 89 90 -0.15404 89 91 0.17934 4 Singlet-A 5.5778 222.28 0.0089 0.000 85 91 -0.19110 87 90 -0.14201 88 90 -0.10461 88 91 0.58652 89 91 0.23802 5 Singlet-A 5.6690 218.70 0.0045 0.000 83 90 0.11589 84 90 -0.14029 85 90 0.48606 86 90 -0.31119 87 90 -0.11209 88 90 0.31588 6 Singlet-A 5.7478 215.71 0.0104 0.000 83 91 0.11875 84 91 -0.14456 85 91 0.50266 86 91 -0.29718 87 91 -0.19029 88 91 0.23385 7 Singlet-A 5.8267 212.79 0.0012 0.000 84 90 -0.17457 85 90 0.29201 85 91 0.10692 86 90 0.51703 86 93 -0.23399 86 94 0.10474 8 Singlet-A 5.8655 211.38 0.0014 0.000 88 92 -0.23187 89 92 0.62930 89 94 0.14022 9 Singlet-A 5.9104 209.77 0.0164 0.000 83 90 0.16769 84 90 0.62134 85 90 0.19534 86 91 0.15288 10 Singlet-A 5.9626 207.94 0.0009 0.000 84 91 -0.28496 85 90 -0.10134 85 91 0.25098 86 90 -0.15455 86 91 0.54356 PT36649.300S Thu Sep 16 11:02:29 2021 GINC-DEPAZ06 PAULAPLA 16-Sep-2021 0 Electronic spectrum propiconazole_RS CONF218 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2443379 RMSD=3.024e-09 PG=C01 [X(C15H17Cl2N3O2)] 0 1.0642706947 -0.6829935213 -2.3623795449 0 5.8225867634 -0.3893942357 0.1345635373 0 -0.9390079044 -0.6875856243 -0.0610617089 0 -0.5855995027 0.7120050789 1.689590138 0 -2.0796049584 1.8494749342 -0.4763774158 0 -2.8683635586 1.4953485651 -1.524711407 0 -4.1302233119 2.228610343 0.206557027 0 -0.2125536152 0.4441444603 0.3349641452 0 -1.1889969139 -1.4768745767 1.1117811572 0 -1.3416581223 -0.4002284347 2.1930680927 0 -2.3909828439 -2.3812078389 0.8693770976 0 -0.6443825958 1.6533047537 -0.5161000965 0 1.30619619 0.2228990309 0.2477627734 0 -3.6424328218 -1.6669470364 0.3440100397 0 1.9465582328 -0.2729977248 -0.8975333519 0 2.1109296696 0.5365098489 1.3475638174 0 -4.797431387 -2.6408674572 0.0979066605 0 3.3263639631 -0.4634245735 -0.9364506937 0 3.4899059521 0.3585229122 1.3326272195 0 -2.8545985255 2.2798686583 0.5452284173 0 4.0852786661 -0.1467767473 0.1833383869 0 -4.0828834873 1.7442596697 -1.066918844 0 -0.2994570168 -2.0848875484 1.3250897944 0 -2.3808064602 -0.0891925097 2.3247230355 0 -0.9263049523 -0.7096224975 3.1545049676 0 -2.6133314289 -2.9018118253 1.8096542341 0 -2.0908314234 -3.1545461833 0.15432957 0 -0.3652255074 1.5072431871 -1.5561733843 0 -0.1400798209 2.5387520882 -0.1256963392 0 -3.3877506529 -1.1450727208 -0.5807413887 0 -3.9665297608 -0.8946735964 1.0488154569 0 1.6300850962 0.924234532 2.2354149885 0 -5.0884749554 -3.1573527995 1.0186213036 0 -5.6784139601 -2.1173400633 -0.2822754418 0 -4.5205247173 -3.4036728798 -0.6368297348 0 3.7959413372 -0.8529202191 -1.8289311039 0 4.0913269604 0.6052026934 2.1975676687 0 -2.4443126298 2.602461444 1.4883287097 0 -4.9617123481 1.5744566705 -1.6697778491 Gaussian 16 16-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=checkguess=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_RS/gas/CONF218/ #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_RS CONF218 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 2164.5974585502 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 -0.0486687542 0.000000 5.381682 0.000000 3.051100 6.770993 0.000000 4.592009 6.685510 2.269038 0.000000 4.455823 8.235922 2.812494 2.866584 0.000000 4.573016 9.046439 3.260350 4.019499 1.358878 0.000000 6.485340 10.291626 4.331244 4.130840 2.194352 2.264344 0.000000 3.190044 6.095725 1.401922 1.430358 2.473683 3.408335 4.306848 0.000000 4.216308 7.162393 1.435629 2.342893 3.792101 4.313407 4.816727 2.290677 0.000000 5.159511 7.454124 2.307770 1.436029 3.568147 4.443639 4.316609 2.332465 1.533510 0.000000 5.026625 8.483513 2.417086 3.674252 4.450471 4.581183 4.971389 3.607460 1.523597 2.603367 0.000000 3.433152 6.813052 2.402838 2.398868 1.449111 2.447108 3.606147 1.540407 3.569961 3.470271 4.609496 0.000000 2.773448 4.559112 2.442396 2.428370 3.825412 4.710387 5.794759 1.537256 3.140342 3.344194 4.564746 2.536593 0.000000 5.517768 9.553146 2.903746 4.100516 3.934551 3.753854 3.928384 4.027513 2.577780 3.212033 1.533723 4.555455 5.298086 0.000000 1.758494 4.012776 3.032830 3.751701 4.570804 5.167579 6.663658 2.587490 3.913869 4.514463 5.136223 3.251016 1.402740 5.892482 0.000000 4.043064 4.013112 3.575578 2.723793 4.755126 5.827752 6.566361 2.536230 3.872832 3.675965 5.385996 3.508877 1.398396 6.242077 2.392234 0.000000 6.651754 10.856116 4.327587 5.613799 5.280110 4.843808 4.916176 5.531238 3.924745 4.620880 2.540391 6.005392 6.743729 1.530722 7.216585 7.706025 0.000000 2.683011 2.717293 4.360040 4.856046 5.897938 6.523610 8.009632 3.868348 5.060713 5.620348 6.294995 4.519299 2.440180 7.186945 1.393428 2.773783 8.473913 0.000000 4.541094 2.726928 4.759411 4.106351 6.042755 7.062885 7.926641 3.835475 5.030864 4.965891 6.504274 4.710265 2.442112 7.479983 2.784665 1.390496 8.899485 2.418896 0.000000 5.708789 9.087747 3.583694 2.985987 1.352602 2.213665 1.320812 3.224050 4.148292 3.491029 4.695279 2.530623 4.651002 4.029705 5.625815 5.323487 5.309269 6.922812 6.675650 0.000000 3.986815 1.754845 5.059215 4.982309 6.513527 7.346234 8.552045 4.340915 5.518075 5.792659 6.885150 5.108738 2.804302 7.877453 2.399654 2.391726 9.226610 1.389297 1.389482 7.360806 0.000000 5.836349 10.203645 4.099948 4.571092 2.091156 1.321586 1.363297 4.316831 4.847372 4.768717 4.861199 3.483527 5.751965 3.717667 6.360203 6.756605 4.593118 7.732260 8.063822 2.096325 8.476912 0.000000 4.174026 6.463085 2.069515 2.835021 4.679040 5.247736 5.876406 2.717334 1.098390 2.162787 2.161009 4.181272 3.010753 3.508943 3.642469 3.561207 4.695409 4.570589 4.508834 5.117424 4.928060 5.890534 0.000000 5.847229 8.496033 2.851110 2.065933 3.419842 4.191256 3.594342 2.990804 2.194835 1.092660 2.715045 3.757890 4.243248 2.829176 5.398408 4.639185 4.160509 6.583851 5.970759 3.000588 6.811689 4.214481 3.051898 0.000000 5.865076 7.400685 3.215667 2.069560 4.589378 5.525265 5.252495 3.128966 2.197818 1.092064 3.187678 4.374500 3.781905 4.024016 4.986281 3.747356 5.296992 5.906075 4.895211 4.411768 5.853255 5.814288 2.372984 1.785790 0.000000 5.987802 8.960072 3.347497 4.145574 5.299578 5.524315 5.584990 4.374228 2.132182 2.832327 1.097537 5.480418 5.250335 2.175328 5.918794 5.861248 2.787197 6.983323 6.935910 5.339176 7.423375 5.658643 2.501236 2.868831 3.075772 0.000000 4.732554 8.382639 2.731114 4.424135 5.043624 5.004524 5.756754 4.063389 2.131807 3.507703 1.095188 5.065286 4.791207 2.157869 5.070528 5.718610 2.755491 6.146376 6.698856 5.501728 6.869633 5.427524 2.392461 3.767106 4.041637 1.754132 0.000000 2.736890 6.689159 2.716958 3.349022 2.054794 2.503364 4.219336 2.174831 4.086752 4.318412 5.010692 1.086745 2.774415 4.942294 2.991222 3.937684 6.291840 4.230298 4.952450 3.348107 5.056547 3.757197 4.605367 4.655377 5.236391 5.985194 5.256978 0.000000 4.102786 6.647945 3.324413 2.613572 2.088023 3.238745 4.015946 2.145889 4.330916 3.931675 5.501158 1.091216 2.755787 5.493178 3.585488 3.353582 6.969174 4.656890 4.478493 2.808162 5.016096 4.130716 4.848528 4.234561 4.682927 6.281902 6.024740 1.777911 0.000000 4.817494 9.268928 2.544740 4.056500 3.269473 2.851783 3.542999 3.666879 2.794502 3.526373 2.150446 3.919332 4.958922 1.091962 5.414400 6.064781 2.164524 6.757996 7.295474 3.644487 7.578033 3.011282 3.748733 3.251237 4.494485 3.065917 2.502062 4.137862 4.932038 0.000000 6.081942 9.844692 3.231192 3.797723 3.662929 3.679839 3.238996 4.048994 2.838593 2.905812 2.173552 4.469655 5.449063 1.094621 6.256146 6.250844 2.154952 7.570572 7.566339 3.401134 8.132651 3.384352 3.865276 2.188894 3.702856 2.537445 3.070077 5.052184 5.273482 1.747324 0.000000 4.903371 4.869935 3.804209 2.291773 4.687397 5.890735 6.244903 2.690263 3.869768 3.253806 5.381542 3.643567 2.132495 6.171797 3.368811 1.081583 7.654532 3.855346 2.143359 4.980649 3.374323 6.649501 3.688718 4.137905 3.170070 5.729440 5.900219 4.324038 3.363777 6.114854 6.003211 0.000000 7.443783 11.291343 4.948085 5.974782 6.029647 5.748484 5.530488 6.100228 4.247189 4.797885 2.810896 6.726645 7.274073 2.183449 7.841100 8.098410 1.095070 9.049258 9.276239 5.897261 9.691183 5.420931 4.917194 4.295460 5.279871 2.611009 3.119756 7.120190 7.631624 3.082158 2.525745 7.954809 0.000000 7.200554 11.637550 4.955311 6.150627 5.359545 4.742526 4.639303 6.067769 4.744308 5.280459 3.493298 6.293958 7.385285 2.177225 7.868948 8.388872 1.093046 9.178748 9.633063 5.290949 9.971440 4.251275 5.614076 4.667337 6.031224 3.792927 3.759943 6.556706 7.237186 2.506297 2.489430 8.306871 1.766915 0.000000 6.447446 10.800967 4.531655 6.150989 5.794773 5.245797 5.708437 5.857363 4.227206 5.209049 2.801614 6.372760 6.919914 2.179291 7.189733 7.964863 1.094709 8.385016 9.066415 6.039471 9.237960 5.184372 4.837947 4.933049 5.877971 3.142377 2.567373 6.498369 7.400133 2.527370 3.073010 8.050501 1.767416 1.766655 0.000000 2.788452 2.859626 5.056920 5.833257 6.607147 7.072473 8.744320 4.736333 5.821230 6.540362 6.920590 5.265089 3.415974 7.791901 2.150356 3.854854 8.986407 1.081079 3.399515 7.725327 2.152111 8.330779 5.313933 7.482535 6.866934 7.649578 6.624568 4.791668 5.467789 7.297175 8.278836 4.936408 9.609985 9.682681 8.780151 0.000000 5.622778 2.870970 5.663654 4.705644 6.839488 7.942607 8.613563 4.692400 5.778910 5.525237 7.259689 5.557828 3.421235 8.270996 3.866642 2.156200 9.693068 3.398412 1.081980 7.333527 2.150030 8.875361 5.222718 6.510520 5.274573 7.576415 7.518618 5.896194 5.200093 8.168174 8.276371 2.482121 9.990771 10.440771 9.913066 4.292560 0.000000 6.158922 8.895252 3.935856 2.658787 2.135432 3.237890 2.150581 3.311998 4.284692 3.275462 5.022241 2.856288 4.611685 4.579608 5.765444 5.003819 5.912947 6.969930 6.346216 1.077886 7.203948 3.154475 5.157353 2.819324 4.006294 5.516234 5.920105 3.845920 2.814005 4.383508 3.839306 4.469374 6.355130 5.989238 6.700791 7.866679 6.870709 0.000000 6.472113 11.109161 4.887428 5.583864 3.131514 2.099860 2.154048 5.277415 5.592949 5.650288 5.357540 4.469511 6.692559 4.037640 7.192611 7.759120 4.573910 8.566384 9.051121 3.137481 9.393867 1.079172 6.640531 5.038337 6.691430 6.136638 5.825186 4.598382 5.153852 3.325537 3.804963 7.689286 5.443673 4.008514 5.103274 9.089224 9.892084 4.167461 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4605432 0.1335159 0.1290465 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= 1.04D-06 NBF= 1027 NBsUse= 1024 1.00D-06 EigRej= 4.95D-07 NBFU= 1024 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= 1129 1129 1129 1129 1129 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24878440865 -1817.31593295810 -0.067148549454 -1817.31568616624 0.000246791863 -1817.31645946671 -0.000773300472 -1817.31648557414 -0.000026107431 -1817.31649230135 -0.000006727205 -1817.31649340032 -0.000001098974 -1817.31649347132 -0.000000071004 -1817.31649348336 -0.000000012031 -1817.31649348431 -0.000000000957 -1817.31649348447 -0.000000000161 -1817.31649348443 0.000000000045 -1817.31649348433 0.000000000094 -1817.31649348 13 1.811071866912e+03 -8.605322733357e+03 2.812385583164e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244007872 LenY= 4242663432 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. PT41825.600S Thu Sep 16 11:31:35 2021 GINC-DEPAZ06 PAULAPLA 16-Sep-2021 0 Single Point propiconazole_RS CONF218 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.3164935 RMSD=2.426e-09 Dipole=0.6712641,-0.4543321,1.0433311 Quadrupole=-8.3280084,2.9920507,5.3359577,7.5573555,0.356429,-0.8090529 PG=C01 [X(C15H17Cl2N3O2)] 0 1.0642706947 -0.6829935213 -2.3623795449 0 5.8225867634 -0.3893942357 0.1345635373 0 -0.9390079044 -0.6875856243 -0.0610617089 0 -0.5855995027 0.7120050789 1.689590138 0 -2.0796049584 1.8494749342 -0.4763774158 0 -2.8683635586 1.4953485651 -1.524711407 0 -4.1302233119 2.228610343 0.206557027 0 -0.2125536152 0.4441444603 0.3349641452 0 -1.1889969139 -1.4768745767 1.1117811572 0 -1.3416581223 -0.4002284347 2.1930680927 0 -2.3909828439 -2.3812078389 0.8693770976 0 -0.6443825958 1.6533047537 -0.5161000965 0 1.30619619 0.2228990309 0.2477627734 0 -3.6424328218 -1.6669470364 0.3440100397 0 1.9465582328 -0.2729977248 -0.8975333519 0 2.1109296696 0.5365098489 1.3475638174 0 -4.797431387 -2.6408674572 0.0979066605 0 3.3263639631 -0.4634245735 -0.9364506937 0 3.4899059521 0.3585229122 1.3326272195 0 -2.8545985255 2.2798686583 0.5452284173 0 4.0852786661 -0.1467767473 0.1833383869 0 -4.0828834873 1.7442596697 -1.066918844 0 -0.2994570168 -2.0848875484 1.3250897944 0 -2.3808064602 -0.0891925097 2.3247230355 0 -0.9263049523 -0.7096224975 3.1545049676 0 -2.6133314289 -2.9018118253 1.8096542341 0 -2.0908314234 -3.1545461833 0.15432957 0 -0.3652255074 1.5072431871 -1.5561733843 0 -0.1400798209 2.5387520882 -0.1256963392 0 -3.3877506529 -1.1450727208 -0.5807413887 0 -3.9665297608 -0.8946735964 1.0488154569 0 1.6300850962 0.924234532 2.2354149885 0 -5.0884749554 -3.1573527995 1.0186213036 0 -5.6784139601 -2.1173400633 -0.2822754418 0 -4.5205247173 -3.4036728798 -0.6368297348 0 3.7959413372 -0.8529202191 -1.8289311039 0 4.0913269604 0.6052026934 2.1975676687 0 -2.4443126298 2.602461444 1.4883287097 0 -4.9617123481 1.5744566705 -1.6697778491