Gaussian 16 GINC-DUBNIO PAULAPLA Optimization propiconazole_RR CONF24 gas EM64L-G16RevC.01 5-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-2617267/Gau-112450.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2617267/" chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF24/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization propiconazole_RR CONF24 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 1.7323 1.7233 1.3944 1.4203 1.3934 1.4103 1.3354 1.4348 1.3421 1.3106 1.3068 1.3499 1.5356 1.5302 1.5397 1.5184 1.0952 1.0974 1.0902 1.5225 1.0954 1.0964 1.0887 1.0897 1.3929 1.3917 1.5215 1.0945 1.0913 1.3864 1.3835 1.0809 1.0899 1.0914 1.0911 1.3836 1.0806 1.3834 1.0806 1.0797 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 108.4503 106.6324 121.6924 109.636 128.3965 102.6043 102.532 105.544 107.8043 112.214 109.1897 110.5894 111.2823 103.2382 112.455 106.952 113.1657 111.2681 109.4863 104.2965 111.4055 108.465 111.0737 113.3034 108.2708 113.9979 109.3253 107.732 109.9596 109.4517 106.0499 112.6855 108.1207 109.4561 109.0516 109.0846 108.3479 123.572 119.2914 117.0906 112.2252 109.5131 109.4022 109.6371 109.5816 106.306 121.8887 116.2564 121.8253 122.1907 118.8638 118.9432 111.3973 111.564 111.1481 107.543 107.4789 107.5008 119.2162 120.2025 120.5792 119.031 120.4458 120.5219 110.2517 123.0903 126.6575 119.34 120.0714 120.5852 114.9691 121.7481 123.2803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30.9756 147.5697 -89.5467 -14.2426 108.0683 -131.7116 -35.5691 -151.2179 86.0108 25.7984 -94.0989 146.8289 -175.1246 -0.6746 74.063 -165.3366 -47.5049 -99.2628 21.3377 139.1694 0.899 -179.3332 174.8718 -5.3603 0.2582 -179.1839 -0.6803 179.5621 0.2598 179.6923 164.2964 44.2309 -73.9252 -81.512 158.4225 40.2664 40.8442 -79.2213 162.6225 -46.5087 136.0288 -164.0654 18.4721 74.3904 -103.0721 -7.0401 113.0805 -124.7921 -128.874 -8.7534 113.374 107.3527 -132.5267 -10.3993 62.2885 -61.2219 -176.0396 178.7992 55.2887 -59.5289 -56.4558 -179.9663 65.2161 -179.6334 58.3642 -57.7794 -56.4671 -178.4695 65.3869 59.6501 -62.3523 -178.4959 -2.2682 179.7846 175.246 -2.7012 -179.9362 0.6255 2.4385 -176.9998 -179.8597 -59.6639 60.3082 -57.9279 62.2679 -177.76 58.3887 178.5845 -61.4434 -176.9937 2.4843 1.0629 -179.4592 -0.5319 179.8865 178.9059 -0.6757 -179.6961 0.9662 0.828 -178.5096 179.4413 -1.2258 -0.9774 178.3554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2233.0966371662 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= 1.70D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 6.87D-07 NBFU= 599 Berny optimization. local minimum Step number 13 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.00313 0.00453 0.00463 0.00525 0.00654 0.01130 0.01563 0.01715 0.02022 0.02228 0.02261 0.02274 0.02289 0.02304 0.02311 0.02321 0.02581 0.02606 0.03206 0.03648 0.03736 0.04345 0.04636 0.04722 0.04890 0.04917 0.05098 0.05346 0.05536 0.05587 0.05617 0.05698 0.06608 0.06975 0.07865 0.08379 0.08547 0.08912 0.09613 0.10639 0.11283 0.11768 0.12265 0.12352 0.13206 0.15031 0.15485 0.15895 0.15991 0.15999 0.16000 0.16003 0.16011 0.16023 0.16234 0.19905 0.20964 0.21598 0.22323 0.22439 0.22549 0.23451 0.24177 0.24686 0.24984 0.25037 0.25286 0.26627 0.29189 0.30158 0.30284 0.30500 0.30742 0.32060 0.32736 0.33981 0.34063 0.34232 0.34282 0.34379 0.34546 0.34667 0.34711 0.34770 0.34831 0.34892 0.35049 0.35575 0.35912 0.35917 0.36064 0.36099 0.36625 0.37211 0.39550 0.40720 0.41555 0.41756 0.43732 0.44830 0.45901 0.47983 0.48394 0.48527 0.49821 0.53221 0.53866 0.55772 0.60851 0.68697 -3.55241371e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 3.33261 3.31457 2.67352 2.72758 2.67079 2.70381 2.56646 2.73628 2.55743 2.49932 2.49331 2.57559 2.91343 2.91022 2.92420 2.88129 2.06651 2.07175 2.05932 2.89267 2.07113 2.07546 2.05666 2.05753 2.64523 2.64162 2.89226 2.07283 2.06612 2.63111 2.62610 2.04450 2.06576 2.06901 2.06849 2.62592 2.04281 2.62607 2.04445 2.03978 2.03948 1.88590 1.85835 2.12496 1.91074 2.24202 1.78797 1.79177 1.83606 1.86326 1.96102 1.90292 1.93351 1.96128 1.80340 1.94434 1.84873 1.98854 1.94680 1.92406 1.82669 1.92862 1.87809 1.93760 1.98222 1.90828 1.97764 1.89509 1.88749 1.91710 1.92123 1.86138 1.98183 1.88757 1.91101 1.88478 1.88323 1.91480 2.16194 2.07499 2.04553 1.96373 1.90682 1.89506 1.91691 1.91816 1.86014 2.13053 2.02570 2.12651 2.13272 2.05922 2.09120 1.94333 1.94347 1.93557 1.88075 1.87946 1.87838 2.07588 2.10029 2.10694 2.07279 2.10953 2.10085 1.92616 2.14201 2.21502 2.07876 2.09233 2.11203 2.00804 2.12347 2.15164 0.56306 2.58351 -1.54210 -0.27741 1.86460 -2.32622 -0.62644 -2.61940 1.49674 0.44057 -1.64645 2.55438 -3.05064 -0.01227 1.32527 -2.86648 -0.78068 -1.69194 0.39949 2.48529 0.01403 -3.12537 3.04349 -0.09590 0.00703 -3.12667 -0.00897 3.13031 0.00102 3.13458 2.82441 0.73139 -1.33724 -1.48358 2.70659 0.63796 0.66699 -1.42602 2.78853 -0.84234 2.34152 -2.89035 0.29352 1.25950 -1.83982 -0.09945 1.98153 -2.14294 -2.21177 -0.13079 2.02793 1.87922 -2.32299 -0.16427 1.06004 -1.07497 -3.08832 3.09184 0.95682 -1.05653 -0.98718 -3.12220 1.14764 -3.08899 1.06037 -0.96185 -0.96625 -3.10008 1.16089 1.07826 -1.05558 -3.07779 -0.03657 3.13869 3.06341 -0.04452 3.14115 0.00979 0.03902 -3.09234 -3.13903 -1.03957 1.05166 -1.01091 1.08855 -3.10340 1.03017 3.12963 -1.06232 -3.09108 0.03780 0.01876 -3.13555 -0.00776 3.14041 3.12341 -0.01160 -3.13904 0.01456 0.01532 -3.11426 3.13376 -0.01994 -0.01439 3.11511 0.00000 0.00000 0.00000 0.00000 -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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0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00000 0.00001 0.00001 0.00002 0.00001 -0.00000 0.00002 0.00001 3.33261 3.31458 2.67353 2.72757 2.67080 2.70380 2.56643 2.73628 2.55743 2.49932 2.49330 2.57558 2.91343 2.91022 2.92420 2.88131 2.06651 2.07176 2.05933 2.89268 2.07113 2.07546 2.05666 2.05753 2.64523 2.64162 2.89226 2.07283 2.06612 2.63111 2.62611 2.04450 2.06577 2.06901 2.06849 2.62592 2.04281 2.62606 2.04445 2.03978 2.03947 1.88591 1.85836 2.12496 1.91076 2.24202 1.78795 1.79176 1.83605 1.86326 1.96101 1.90293 1.93354 1.96127 1.80340 1.94433 1.84874 1.98854 1.94678 1.92406 1.82669 1.92862 1.87809 1.93761 1.98222 1.90827 1.97764 1.89508 1.88750 1.91709 1.92123 1.86137 1.98184 1.88755 1.91102 1.88476 1.88325 1.91480 2.16191 2.07502 2.04552 1.96373 1.90682 1.89506 1.91691 1.91815 1.86014 2.13052 2.02570 2.12651 2.13272 2.05922 2.09120 1.94332 1.94348 1.93557 1.88075 1.87946 1.87838 2.07587 2.10030 2.10695 2.07279 2.10953 2.10086 1.92615 2.14201 2.21502 2.07876 2.09232 2.11204 2.00806 2.12346 2.15164 0.56305 2.58350 -1.54213 -0.27742 1.86460 -2.32621 -0.62642 -2.61937 1.49674 0.44056 -1.64647 2.55437 -3.05071 -0.01218 1.32506 -2.86673 -0.78094 -1.69236 0.39904 2.48483 0.01394 -3.12536 3.04359 -0.09572 0.00695 -3.12672 -0.00893 3.13026 0.00104 3.13457 2.82442 0.73144 -1.33720 -1.48358 2.70662 0.63799 0.66703 -1.42595 2.78860 -0.84237 2.34150 -2.89036 0.29351 1.25945 -1.83986 -0.09944 1.98155 -2.14293 -2.21176 -0.13077 2.02794 1.87924 -2.32296 -0.16425 1.05997 -1.07504 -3.08838 3.09177 0.95676 -1.05658 -0.98727 -3.12227 1.14757 -3.08897 1.06038 -0.96184 -0.96625 -3.10008 1.16089 1.07825 -1.05558 -3.07780 -0.03658 3.13868 3.06339 -0.04453 3.14116 0.00981 0.03904 -3.09232 -3.13904 -1.03958 1.05165 -1.01092 1.08854 -3.10341 1.03016 3.12963 -1.06233 -3.09107 0.03779 0.01876 -3.13557 -0.00778 3.14039 3.12339 -0.01163 -3.13904 0.01457 0.01533 -3.11424 3.13377 -0.01994 -0.01437 3.11511 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000924 0.000135 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.760885e-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 1.7635 1.754 1.4148 1.4434 1.4133 1.4308 1.3581 1.448 1.3533 1.3226 1.3194 1.3629 1.5417 1.54 1.5474 1.5247 1.0935 1.0963 1.0897 1.5307 1.096 1.0983 1.0883 1.0888 1.3998 1.3979 1.5305 1.0969 1.0933 1.3923 1.3897 1.0819 1.0932 1.0949 1.0946 1.3896 1.081 1.3897 1.0819 1.0794 1.0792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 108.0539 106.4754 121.7514 109.4772 128.4585 102.4432 102.6608 105.1986 106.7572 112.3584 109.0294 110.7817 112.3729 103.3271 111.4023 105.9243 113.9347 111.5434 110.2407 104.6616 110.5016 107.6065 111.0164 113.573 109.3364 113.3103 108.5807 108.1451 109.8415 110.0784 106.649 113.5507 108.1496 109.493 107.9898 107.9009 109.7102 123.8698 118.8882 117.2001 112.5134 109.2526 108.579 109.8311 109.9024 106.5781 122.0703 116.0638 121.8399 122.1959 117.9844 119.817 111.3444 111.3525 110.9002 107.759 107.685 107.6235 118.9389 120.338 120.719 118.7619 120.8669 120.3701 110.3606 122.728 126.9113 119.1044 119.8815 121.0106 115.0524 121.6658 123.2801 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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-179.654 -0.4448 179.9325 178.9582 -0.6645 -179.8537 0.8342 0.878 -178.4341 179.5509 -1.1423 -0.8244 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0508228282 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 5.325064 0.000000 2.974944 6.723495 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4.195206 3.814581 3.289194 1.399793 4.235385 0.000000 4.041679 4.012467 3.608751 2.743875 3.400332 3.574621 4.206862 2.530963 3.909832 3.306979 4.157983 3.508605 1.397885 5.267920 2.387962 0.000000 4.649654 7.078194 4.388208 5.971056 7.612031 8.502201 9.099434 5.382551 3.913172 5.119063 2.545539 6.578510 5.199300 1.530517 4.847648 5.971560 0.000000 2.684460 2.716330 4.366411 4.856031 4.500413 5.275656 4.799008 3.874858 5.004216 5.221877 4.669620 4.559047 2.440151 5.058328 1.392326 2.774468 5.300595 0.000000 4.539616 2.726965 4.789357 4.122165 4.401253 4.542863 4.621128 3.831475 5.046203 4.531760 4.962024 4.719359 2.440364 5.964364 2.779428 1.389674 6.362379 2.419047 0.000000 3.884911 5.978042 4.517684 4.314974 1.353334 2.213969 1.319404 3.453335 5.730756 5.584986 6.488833 2.523032 3.298299 7.035419 3.489497 3.805660 8.028885 4.176993 4.443488 0.000000 3.987440 1.753994 5.077433 4.989480 4.863511 5.304079 4.902180 4.342391 5.490312 5.342718 5.164375 5.137564 2.803388 5.851865 2.396217 2.391814 6.036780 1.389578 1.389654 4.603204 0.000000 5.697679 6.533840 5.563091 4.447861 2.089916 1.322582 1.362944 4.229971 6.481484 5.826648 7.387921 3.483626 4.158353 8.265669 4.840691 4.020857 9.302723 5.377220 4.637608 2.094451 5.281341 0.000000 4.851811 8.207239 2.036000 3.024353 5.417448 6.005094 7.489260 3.100839 1.093548 2.198435 2.162010 4.090776 4.140432 2.780879 4.825902 4.957527 4.223539 6.020481 6.129758 6.441838 6.570868 7.193820 0.000000 5.226827 6.331478 3.055444 2.085156 4.968570 5.084829 6.570897 2.830287 2.193918 1.096325 2.590516 4.269706 3.043659 4.104801 4.152781 2.937015 5.009359 4.931874 3.952391 5.921035 4.830046 6.064057 2.998348 0.000000 5.979591 7.971752 3.138933 2.044009 5.151450 5.184330 7.058738 3.151278 2.220545 1.089746 3.307241 4.227609 4.079673 4.615658 5.267581 4.244145 5.817733 6.304286 5.468200 6.348526 6.371451 6.382596 2.390584 1.783437 0.000000 3.770381 5.526451 2.705530 3.510113 5.463867 6.105905 6.950303 3.151215 2.142638 2.765004 1.095994 4.611555 2.841486 2.164078 3.083399 3.372515 2.756607 3.739271 3.989471 6.046006 4.128588 6.922425 3.055499 2.456919 3.689678 0.000000 5.226623 7.142781 3.380066 4.052454 6.617296 7.141738 8.340073 4.129769 2.138689 2.803590 1.098286 5.567085 4.313809 2.168804 4.767455 4.746586 2.811216 5.498623 5.485275 7.416738 5.806780 8.130658 2.510553 2.619711 3.272117 1.759881 0.000000 2.845272 7.025516 2.458466 3.291572 2.064680 3.310663 3.924750 2.144253 3.863395 4.259445 4.818036 1.088339 2.957310 5.107057 3.234850 4.140366 6.360534 4.528757 5.220194 2.661448 5.366590 4.138789 4.289755 4.951520 4.951801 4.788213 5.802371 0.000000 4.408529 7.837503 2.734400 2.469224 2.081897 2.661497 4.235484 2.143433 3.739460 3.628905 5.070524 1.088799 3.454672 5.717027 4.316802 4.265031 7.114160 5.605543 5.562595 3.307333 6.117993 3.862026 4.005092 4.485785 4.000349 5.180580 5.842159 1.780243 0.000000 4.743906 8.274800 3.377294 5.130282 6.999623 7.870442 8.848326 4.687284 2.800910 4.256013 2.157224 5.711173 5.144733 1.096895 5.169026 6.108525 2.164425 6.092010 6.920479 7.683308 6.892779 8.884910 2.582806 4.585161 4.708717 3.065307 2.496847 5.503769 5.953692 0.000000 3.033814 6.958538 2.620636 4.656067 5.858035 6.884407 7.505540 3.790235 2.745378 4.185055 2.145935 4.709134 3.960258 1.093345 3.658485 5.097253 2.162681 4.577593 5.809504 6.317153 5.567926 7.742782 3.045711 4.470702 4.958560 2.520457 3.059743 4.341837 5.222344 1.755832 0.000000 4.899943 4.870642 3.850302 2.328068 3.488780 3.301322 4.422441 2.678547 3.963826 2.965254 4.452115 3.611948 2.131645 5.734947 3.364209 1.081904 6.554854 3.856113 2.144034 4.158734 3.375280 3.892578 4.925177 2.602022 3.711097 3.827136 4.885873 4.455936 4.130015 6.457030 5.673016 0.000000 4.962999 7.753234 5.038343 6.832231 8.245675 9.234056 9.713448 6.127700 4.725318 6.049710 3.498377 7.179757 5.988983 2.180687 5.477935 6.871788 1.093156 5.911031 7.241960 8.585735 6.783993 10.015559 4.900461 6.033412 6.726482 3.768483 3.808279 6.815357 7.713571 2.505561 2.511741 7.507836 0.000000 5.639041 7.555741 5.015699 6.345392 8.322234 9.102385 9.848293 5.976142 4.249608 5.299855 2.811606 7.280132 5.821542 2.182088 5.635959 6.422230 1.094874 6.033337 6.788484 8.827679 6.587345 9.944602 4.480015 5.077273 5.869156 3.100134 2.633074 7.177034 7.741930 2.534661 3.080495 6.895368 1.767444 0.000000 4.285816 6.092089 4.535266 5.970980 7.381712 8.261864 8.655959 5.299096 4.214919 5.249741 2.810010 6.516434 4.806338 2.176218 4.287766 5.474698 1.094598 4.496932 5.659112 7.660043 5.189321 8.935808 4.761802 4.985803 6.078980 2.573178 3.186097 6.318648 7.188020 3.078561 2.517481 6.174577 1.766389 1.767082 0.000000 2.790630 2.859344 5.058046 5.830246 5.263542 6.144659 5.397734 4.744611 5.748883 6.150870 5.273574 5.308352 3.415946 5.384389 2.151191 3.855385 5.425446 1.081010 3.399800 4.759019 2.152716 6.157681 6.708310 5.887654 7.240027 4.386399 6.124826 5.089771 6.376596 6.425505 4.817833 4.936905 5.868787 6.231577 4.550235 0.000000 5.620646 2.871263 5.701036 4.727135 5.116762 5.003323 5.117507 4.686032 5.817582 5.092446 5.730586 5.555936 3.419410 6.837122 3.861197 2.155070 7.171324 3.398263 1.081875 5.172739 2.149840 4.980693 6.885869 4.388043 5.916587 4.763575 6.106106 6.157772 6.314488 7.775685 6.778775 2.482726 8.094781 7.485347 6.454111 4.292563 0.000000 3.232011 5.904651 4.526795 4.831204 2.139206 3.240353 2.148627 3.720065 5.842251 5.967883 6.453358 2.848117 3.462136 6.775074 3.235696 4.217280 7.688086 3.887597 4.742169 1.079407 4.593229 3.153579 6.536835 6.310990 6.808602 6.013015 7.458587 2.565859 3.739319 7.443091 5.943701 4.774433 8.132002 8.573113 7.298169 4.256703 5.588870 0.000000 6.727185 6.970762 6.494390 5.135356 3.130324 2.100629 2.153300 5.125027 7.301881 6.483301 8.211417 4.471489 5.013087 9.182227 5.754286 4.636125 10.197613 6.166499 5.118868 3.135480 5.874857 1.079244 8.014440 6.644324 6.950714 7.718060 8.879371 5.188422 4.734838 9.804762 8.717894 4.357425 10.954722 10.786031 9.807125 6.963622 5.248303 4.165970 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2692485 0.2269321 0.1607799 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 620 618 618 619 620 MxSgAt= 39 MxSgA2= 39. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2209.7669936390 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 -0.0499516281 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2217.6268762691 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 -0.0509300804 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2220.7894846074 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 -0.0509737467 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2215.2699402074 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 -0.0504765155 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2216.4836821129 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 -0.0505967172 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2217.4791659112 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 -0.0506808053 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2217.4656551857 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 -0.0506832452 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2217.6956975848 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 -0.0507064262 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2217.7943899863 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 -0.0507150099 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2217.7944165034 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 -0.0507153191 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2217.8216549101 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 -0.0507172628 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2217.8508776361 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 -0.0507190314 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= 1.80D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.38D-07 NBFU= 599 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 620 619 619 619 620 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1816.68782001969 -1816.88690825485 -0.199088235159 -1817.19906516077 -0.312156905920 -1817.22024513560 -0.021179974832 -1817.23862557950 -0.018380443899 -1817.23958248027 -0.000956900770 -1817.23969413750 -0.000111657226 -1817.23970753996 -0.000013402464 -1817.23970821889 -0.000000678930 -1817.23970834914 -0.000000130247 -1817.23970835671 -0.000000007576 -1817.23970835882 -0.000000002110 -1817.23970835909 -0.000000000270 -1817.23970835887 0.000000000220 -1817.23970835902 -0.000000000149 -1817.23970835893 0.000000000092 -1817.23970836 16 1.812072207889e+03 -8.742595203714e+03 2.880237473128e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1.57125966e+00 -1.66449305e-01 -3.94383191e-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 -0.005901803 0.002273645 0.013352759 0.005797073 -0.013269450 -0.001033999 -0.006538313 0.002681471 0.014532826 0.008458180 0.009685157 -0.009063529 -0.009083853 0.000575971 0.007382202 -0.003594912 0.010404711 -0.015464209 0.013868418 -0.006521450 0.003001901 0.009658581 -0.002394322 0.004983063 -0.009545674 -0.000217714 -0.007630947 -0.008217080 -0.001271224 -0.009022292 -0.000392746 -0.002357333 -0.001463792 -0.005617606 0.005313017 0.004859115 0.000313863 -0.001190621 -0.001373782 -0.000491067 0.001111860 0.002441645 0.002176918 -0.001571167 -0.003938045 0.000940977 0.002254417 -0.004787908 -0.001723982 -0.002824821 0.000779235 -0.000499792 -0.003759841 0.003625716 0.002452593 0.000256456 -0.005016650 -0.004640587 -0.006840894 0.015306239 -0.002627125 0.005680601 0.000705738 0.014675820 0.002087713 -0.010276499 0.000720977 0.000293247 0.000886729 0.001216600 -0.000575914 0.000835604 0.000650400 0.000965990 0.000207020 0.001265078 0.000217959 0.000590598 -0.000806337 0.000222919 -0.001405860 -0.000885997 -0.001822873 -0.000486388 -0.001026810 -0.000647214 -0.001994736 -0.001016205 0.001513300 -0.000241054 0.001803671 0.000823254 0.000748032 -0.000993520 0.001691134 0.000182878 -0.001324143 -0.000471572 0.001907913 -0.001266698 -0.000052377 -0.002065268 0.001853396 -0.001547718 -0.000185225 0.000019311 -0.000254876 0.000430747 0.000618162 -0.000733045 -0.000683941 -0.000682664 0.000127894 -0.000175261 0.000386898 0.000143708 -0.000450575 0.015464209 0.005102439 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1817.24381346496 -1817.24381423695 -0.000000771991 -1817.24381423523 0.000000001721 -1817.24381424791 -0.000000012675 -1817.24381424878 -0.000000000871 -1817.24381424889 -0.000000000117 -1817.24381424884 0.000000000056 -1817.24381424890 -0.000000000066 -1817.24381424870 0.000000000206 -1817.24381425 9 1.811396715124e+03 -8.711613474630e+03 2.865172786653e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT144222.700S Sun Sep 5 05:34:13 2021 1.63270182e+00 -1.71291357e-01 -4.71110423e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1817.2438142 3.879E-9 3.313E-6 -3.3182489,-2.9169013,6.2351501,-3.58521,0.2425335,0.7555025 C01 [X(C15H17Cl2N3O2)] -1.6361431 -0.0515111 -0.4872199 0.000000012 0.000003566 0.000000948 0.000000744 -0.000002877 0.000000023 0.000000995 0.000004085 0.000003872 -0.000000758 0.000003653 0.000001579 0.000008116 -0.000010379 -0.000009757 -0.000003501 0.000010216 -0.000001843 0.000005369 -0.000001701 0.000002096 0.000001652 -0.000004990 -0.000003652 0.000003626 0.000002612 -0.000002937 -0.000005799 -0.000001857 0.000007215 -0.000000122 -0.000002215 -0.000000083 0.000002342 0.000000527 -0.000005327 -0.000002737 0.000004204 0.000000027 0.000000410 0.000002367 0.000005840 0.000000294 -0.000001367 -0.000004504 0.000000528 -0.000002468 0.000000833 0.000000794 0.000002654 -0.000002522 -0.000001487 -0.000001843 0.000002244 0.000002157 -0.000002243 0.000001326 -0.000000762 0.000012266 0.000005680 -0.000001272 0.000004136 -0.000001225 -0.000008118 -0.000007641 0.000002502 -0.000000958 -0.000001043 -0.000003219 -0.000000143 -0.000000084 -0.000002921 0.000001459 0.000000076 -0.000002397 -0.000000083 -0.000003408 -0.000002162 -0.000000920 -0.000000052 0.000001896 -0.000001415 -0.000002522 0.000002300 0.000002426 0.000000834 0.000004705 -0.000000128 -0.000000148 0.000001288 -0.000002307 -0.000000909 -0.000003092 -0.000000014 -0.000000102 0.000000420 -0.000000811 0.000000441 0.000001433 -0.000000843 -0.000001295 0.000000317 0.000000806 -0.000000674 0.000000794 0.000000518 0.000000726 0.000000240 -0.000000817 -0.000000100 -0.000000501 0.000001356 -0.000001624 -0.000001104 -0.000000610 -0.000000822 -0.000000337 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-DUBNIO PAULAPLA Optimization propiconazole_RR CONF24 gas EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization propiconazole_RR CONF24 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF24/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 1.7635 1.754 1.4148 1.4434 1.4133 1.4308 1.3581 1.448 1.3533 1.3226 1.3194 1.3629 1.5417 1.54 1.5474 1.5247 1.0935 1.0963 1.0897 1.5307 1.096 1.0983 1.0883 1.0888 1.3998 1.3979 1.5305 1.0969 1.0933 1.3923 1.3897 1.0819 1.0932 1.0949 1.0946 1.3896 1.081 1.3897 1.0819 1.0794 1.0792 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 108.0539 106.4754 121.7514 109.4772 128.4585 102.4432 102.6608 105.1986 106.7572 112.3584 109.0294 110.7817 112.3729 103.3271 111.4023 105.9243 113.9347 111.5434 110.2407 104.6616 110.5016 107.6065 111.0164 113.573 109.3364 113.3103 108.5807 108.1451 109.8415 110.0784 106.649 113.5507 108.1496 109.493 107.9898 107.9009 109.7102 123.8698 118.8882 117.2001 112.5134 109.2526 108.579 109.8311 109.9024 106.5781 122.0703 116.0638 121.8399 122.1959 117.9844 119.817 111.3444 111.3525 110.9002 107.759 107.685 107.6235 118.9389 120.338 120.719 118.7619 120.8669 120.3701 110.3606 122.728 126.9113 119.1044 119.8815 121.0106 115.0524 121.6658 123.2801 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 32.261 148.0243 -88.3561 -15.8944 106.8335 -133.2824 -35.8921 -150.0804 85.7569 25.243 -94.3345 146.3554 -174.7888 -0.7031 75.9326 -164.2373 -44.7296 -96.9411 22.8891 142.3968 0.8039 -179.0704 174.3794 -5.4949 0.4025 -179.1452 -0.514 179.3538 0.0584 179.598 161.8266 41.9057 -76.6183 -85.0028 155.0762 36.5522 38.2159 -81.705 159.771 -48.2627 134.1593 -165.6046 16.8175 72.1641 -105.4138 -5.6982 113.5331 -122.7812 -126.7252 -7.4939 116.1919 107.6712 -133.0975 -9.4118 60.7359 -61.5915 -176.948 177.1493 54.8218 -60.5346 -56.5614 -178.8888 65.7548 -176.9858 60.7545 -55.1097 -55.3621 -177.6218 66.514 61.7796 -60.48 -176.3443 -2.0952 179.8337 175.5205 -2.5506 179.9745 0.5611 2.2355 -177.1779 -179.853 -59.5628 60.2559 -57.9208 62.3694 -177.8118 59.0246 179.3148 -60.8664 -177.1056 2.1655 1.0749 -179.654 -0.4448 179.9325 178.9582 -0.6645 -179.8537 0.8342 0.878 -178.4341 179.5509 -1.1423 -0.8244 178.4824 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00145 0.00211 0.00230 0.00280 0.00339 0.00450 0.00735 0.01136 0.01211 0.01614 0.01754 0.01817 0.02138 0.02322 0.02427 0.02516 0.02665 0.03023 0.03365 0.03654 0.03688 0.03765 0.03853 0.03933 0.04089 0.04216 0.04557 0.04593 0.04903 0.04994 0.05025 0.05148 0.05786 0.05951 0.06831 0.07109 0.07233 0.07372 0.08178 0.08679 0.09367 0.10107 0.10549 0.10884 0.11305 0.11394 0.11640 0.11745 0.12146 0.12178 0.12291 0.12390 0.13678 0.13784 0.14316 0.15557 0.15995 0.16121 0.17247 0.18038 0.18293 0.19273 0.20167 0.20758 0.21578 0.22244 0.22631 0.23342 0.23884 0.24176 0.25538 0.25651 0.25943 0.26353 0.27979 0.28605 0.28918 0.29102 0.29446 0.31341 0.32064 0.32111 0.32493 0.32841 0.32906 0.33063 0.33170 0.33384 0.33741 0.34050 0.34132 0.34539 0.34894 0.35225 0.36121 0.36322 0.36486 0.36770 0.36950 0.37146 0.38016 0.38418 0.41167 0.42726 0.45233 0.45996 0.46400 0.50490 0.50922 0.53248 0.60165 Angle between quadratic step and forces= 72.34 degrees. 1 2 0.00044697 0.00000014 0.00000010 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 3.33261 3.31457 2.67352 2.72758 2.67079 2.70381 2.56646 2.73628 2.55743 2.49932 2.49331 2.57559 2.91343 2.91022 2.92420 2.88129 2.06651 2.07175 2.05932 2.89267 2.07113 2.07546 2.05666 2.05753 2.64523 2.64162 2.89226 2.07283 2.06612 2.63111 2.62610 2.04450 2.06576 2.06901 2.06849 2.62592 2.04281 2.62607 2.04445 2.03978 2.03948 1.88590 1.85835 2.12496 1.91074 2.24202 1.78797 1.79177 1.83606 1.86326 1.96102 1.90292 1.93351 1.96128 1.80340 1.94434 1.84873 1.98854 1.94680 1.92406 1.82669 1.92862 1.87809 1.93760 1.98222 1.90828 1.97764 1.89509 1.88749 1.91710 1.92123 1.86138 1.98183 1.88757 1.91101 1.88478 1.88323 1.91480 2.16194 2.07499 2.04553 1.96373 1.90682 1.89506 1.91691 1.91816 1.86014 2.13053 2.02570 2.12651 2.13272 2.05922 2.09120 1.94333 1.94347 1.93557 1.88075 1.87946 1.87838 2.07588 2.10029 2.10694 2.07279 2.10953 2.10085 1.92616 2.14201 2.21502 2.07876 2.09233 2.11203 2.00804 2.12347 2.15164 0.56306 2.58351 -1.54210 -0.27741 1.86460 -2.32622 -0.62644 -2.61940 1.49674 0.44057 -1.64645 2.55438 -3.05064 -0.01227 1.32527 -2.86648 -0.78068 -1.69194 0.39949 2.48529 0.01403 -3.12537 3.04349 -0.09590 0.00703 -3.12667 -0.00897 3.13031 0.00102 3.13458 2.82441 0.73139 -1.33724 -1.48358 2.70659 0.63796 0.66699 -1.42602 2.78853 -0.84234 2.34152 -2.89035 0.29352 1.25950 -1.83982 -0.09945 1.98153 -2.14294 -2.21177 -0.13079 2.02793 1.87922 -2.32299 -0.16427 1.06004 -1.07497 -3.08832 3.09184 0.95682 -1.05653 -0.98718 -3.12220 1.14764 -3.08899 1.06037 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0.00003 0.00018 0.00029 -0.00007 -0.00005 0.00003 -0.00009 0.00003 0.00001 -0.00015 -0.00008 -0.00006 -0.00016 -0.00009 -0.00007 -0.00012 -0.00005 -0.00003 -0.00007 -0.00011 -0.00006 -0.00010 -0.00010 -0.00013 0.00021 0.00023 0.00022 0.00016 0.00018 0.00017 0.00022 0.00024 0.00023 -0.00016 -0.00022 -0.00021 -0.00014 -0.00019 -0.00018 -0.00018 -0.00023 -0.00022 -0.00005 -0.00005 -0.00006 0.00003 0.00003 0.00002 -0.00000 -0.00000 -0.00001 -0.00006 -0.00006 -0.00003 -0.00003 0.00006 0.00006 0.00002 0.00003 0.00004 0.00004 0.00005 0.00004 0.00005 0.00005 0.00004 0.00004 0.00005 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00003 0.00004 -0.00001 -0.00002 0.00001 0.00000 3.33262 3.31459 2.67354 2.72759 2.67078 2.70383 2.56644 2.73628 2.55742 2.49933 2.49332 2.57558 2.91343 2.91021 2.92419 2.88131 2.06650 2.07176 2.05933 2.89268 2.07113 2.07546 2.05667 2.05753 2.64522 2.64162 2.89226 2.07283 2.06611 2.63111 2.62611 2.04450 2.06577 2.06901 2.06849 2.62592 2.04281 2.62606 2.04445 2.03978 2.03948 1.88587 1.85836 2.12497 1.91076 2.24202 1.78795 1.79176 1.83605 1.86326 1.96101 1.90294 1.93354 1.96126 1.80340 1.94438 1.84874 1.98854 1.94679 1.92403 1.82670 1.92862 1.87807 1.93762 1.98224 1.90825 1.97765 1.89514 1.88746 1.91710 1.92120 1.86136 1.98183 1.88753 1.91105 1.88475 1.88328 1.91478 2.16192 2.07502 2.04552 1.96371 1.90683 1.89507 1.91692 1.91816 1.86014 2.13052 2.02569 2.12652 2.13272 2.05921 2.09121 1.94332 1.94349 1.93557 1.88074 1.87945 1.87838 2.07587 2.10030 2.10695 2.07278 2.10952 2.10086 1.92615 2.14202 2.21501 2.07876 2.09232 2.11204 2.00806 2.12346 2.15164 0.56319 2.58365 -1.54200 -0.27762 1.86441 -2.32642 -0.62642 -2.61938 1.49675 0.44043 -1.64662 2.55426 -3.05078 -0.01218 1.32464 -2.86718 -0.78141 -1.69286 0.39851 2.48428 0.01395 -3.12534 3.04367 -0.09562 0.00695 -3.12673 -0.00894 3.13023 0.00105 3.13458 2.82426 0.73131 -1.33730 -1.48374 2.70650 0.63788 0.66687 -1.42607 2.78850 -0.84241 2.34141 -2.89041 0.29342 1.25940 -1.83995 -0.09924 1.98176 -2.14271 -2.21161 -0.13061 2.02810 1.87943 -2.32275 -0.16404 1.05988 -1.07519 -3.08853 3.09170 0.95663 -1.05671 -0.98736 -3.12243 1.14741 -3.08904 1.06032 -0.96191 -0.96622 -3.10005 1.16091 1.07826 -1.05558 -3.07780 -0.03663 3.13863 3.06338 -0.04454 3.14121 0.00985 0.03904 -3.09231 -3.13899 -1.03953 1.05171 -1.01086 1.08860 -3.10335 1.03022 3.12968 -1.06227 -3.09107 0.03778 0.01877 -3.13557 -0.00777 3.14039 3.12340 -0.01163 -3.13903 0.01458 0.01536 -3.11423 3.13374 -0.01996 -0.01438 3.11511 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.002485 0.000447 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.053843e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2217.8508776361 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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3.521318 4.454359 4.393721 2.594973 3.859238 4.195206 3.814581 3.289194 1.399793 4.235385 0.000000 4.041679 4.012467 3.608751 2.743875 3.400332 3.574621 4.206862 2.530963 3.909832 3.306979 4.157983 3.508605 1.397885 5.267920 2.387962 0.000000 4.649654 7.078194 4.388208 5.971056 7.612031 8.502201 9.099434 5.382551 3.913172 5.119063 2.545539 6.578510 5.199300 1.530517 4.847648 5.971560 0.000000 2.684460 2.716330 4.366411 4.856031 4.500413 5.275656 4.799008 3.874858 5.004216 5.221877 4.669620 4.559047 2.440151 5.058328 1.392326 2.774468 5.300595 0.000000 4.539616 2.726965 4.789357 4.122165 4.401253 4.542863 4.621128 3.831475 5.046203 4.531760 4.962024 4.719359 2.440364 5.964364 2.779428 1.389674 6.362379 2.419047 0.000000 3.884911 5.978042 4.517684 4.314974 1.353334 2.213969 1.319404 3.453335 5.730756 5.584986 6.488833 2.523032 3.298299 7.035419 3.489497 3.805660 8.028885 4.176993 4.443488 0.000000 3.987440 1.753994 5.077433 4.989480 4.863511 5.304079 4.902180 4.342391 5.490312 5.342718 5.164375 5.137564 2.803388 5.851865 2.396217 2.391814 6.036780 1.389578 1.389654 4.603204 0.000000 5.697679 6.533840 5.563091 4.447861 2.089916 1.322582 1.362944 4.229971 6.481484 5.826648 7.387921 3.483626 4.158353 8.265669 4.840691 4.020857 9.302723 5.377220 4.637608 2.094451 5.281341 0.000000 4.851811 8.207239 2.036000 3.024353 5.417448 6.005094 7.489260 3.100839 1.093548 2.198435 2.162010 4.090776 4.140432 2.780879 4.825902 4.957527 4.223539 6.020481 6.129758 6.441838 6.570868 7.193820 0.000000 5.226827 6.331478 3.055444 2.085156 4.968570 5.084829 6.570897 2.830287 2.193918 1.096325 2.590516 4.269706 3.043659 4.104801 4.152781 2.937015 5.009359 4.931874 3.952391 5.921035 4.830046 6.064057 2.998348 0.000000 5.979591 7.971752 3.138933 2.044009 5.151450 5.184330 7.058738 3.151278 2.220545 1.089746 3.307241 4.227609 4.079673 4.615658 5.267581 4.244145 5.817733 6.304286 5.468200 6.348526 6.371451 6.382596 2.390584 1.783437 0.000000 3.770381 5.526451 2.705530 3.510113 5.463867 6.105905 6.950303 3.151215 2.142638 2.765004 1.095994 4.611555 2.841486 2.164078 3.083399 3.372515 2.756607 3.739271 3.989471 6.046006 4.128588 6.922425 3.055499 2.456919 3.689678 0.000000 5.226623 7.142781 3.380066 4.052454 6.617296 7.141738 8.340073 4.129769 2.138689 2.803590 1.098286 5.567085 4.313809 2.168804 4.767455 4.746586 2.811216 5.498623 5.485275 7.416738 5.806780 8.130658 2.510553 2.619711 3.272117 1.759881 0.000000 2.845272 7.025516 2.458466 3.291572 2.064680 3.310663 3.924750 2.144253 3.863395 4.259445 4.818036 1.088339 2.957310 5.107057 3.234850 4.140366 6.360534 4.528757 5.220194 2.661448 5.366590 4.138789 4.289755 4.951520 4.951801 4.788213 5.802371 0.000000 4.408529 7.837503 2.734400 2.469224 2.081897 2.661497 4.235484 2.143433 3.739460 3.628905 5.070524 1.088799 3.454672 5.717027 4.316802 4.265031 7.114160 5.605543 5.562595 3.307333 6.117993 3.862026 4.005092 4.485785 4.000349 5.180580 5.842159 1.780243 0.000000 4.743906 8.274800 3.377294 5.130282 6.999623 7.870442 8.848326 4.687284 2.800910 4.256013 2.157224 5.711173 5.144733 1.096895 5.169026 6.108525 2.164425 6.092010 6.920479 7.683308 6.892779 8.884910 2.582806 4.585161 4.708717 3.065307 2.496847 5.503769 5.953692 0.000000 3.033814 6.958538 2.620636 4.656067 5.858035 6.884407 7.505540 3.790235 2.745378 4.185055 2.145935 4.709134 3.960258 1.093345 3.658485 5.097253 2.162681 4.577593 5.809504 6.317153 5.567926 7.742782 3.045711 4.470702 4.958560 2.520457 3.059743 4.341837 5.222344 1.755832 0.000000 4.899943 4.870642 3.850302 2.328068 3.488780 3.301322 4.422441 2.678547 3.963826 2.965254 4.452115 3.611948 2.131645 5.734947 3.364209 1.081904 6.554854 3.856113 2.144034 4.158734 3.375280 3.892578 4.925177 2.602022 3.711097 3.827136 4.885873 4.455936 4.130015 6.457030 5.673016 0.000000 4.962999 7.753234 5.038343 6.832231 8.245675 9.234056 9.713448 6.127700 4.725318 6.049710 3.498377 7.179757 5.988983 2.180687 5.477935 6.871788 1.093156 5.911031 7.241960 8.585735 6.783993 10.015559 4.900461 6.033412 6.726482 3.768483 3.808279 6.815357 7.713571 2.505561 2.511741 7.507836 0.000000 5.639041 7.555741 5.015699 6.345392 8.322234 9.102385 9.848293 5.976142 4.249608 5.299855 2.811606 7.280132 5.821542 2.182088 5.635959 6.422230 1.094874 6.033337 6.788484 8.827679 6.587345 9.944602 4.480015 5.077273 5.869156 3.100134 2.633074 7.177034 7.741930 2.534661 3.080495 6.895368 1.767444 0.000000 4.285816 6.092089 4.535266 5.970980 7.381712 8.261864 8.655959 5.299096 4.214919 5.249741 2.810010 6.516434 4.806338 2.176218 4.287766 5.474698 1.094598 4.496932 5.659112 7.660043 5.189321 8.935808 4.761802 4.985803 6.078980 2.573178 3.186097 6.318648 7.188020 3.078561 2.517481 6.174577 1.766389 1.767082 0.000000 2.790630 2.859344 5.058046 5.830246 5.263542 6.144659 5.397734 4.744611 5.748883 6.150870 5.273574 5.308352 3.415946 5.384389 2.151191 3.855385 5.425446 1.081010 3.399800 4.759019 2.152716 6.157681 6.708310 5.887654 7.240027 4.386399 6.124826 5.089771 6.376596 6.425505 4.817833 4.936905 5.868787 6.231577 4.550235 0.000000 5.620646 2.871263 5.701036 4.727135 5.116762 5.003323 5.117507 4.686032 5.817582 5.092446 5.730586 5.555936 3.419410 6.837122 3.861197 2.155070 7.171324 3.398263 1.081875 5.172739 2.149840 4.980693 6.885869 4.388043 5.916587 4.763575 6.106106 6.157772 6.314488 7.775685 6.778775 2.482726 8.094781 7.485347 6.454111 4.292563 0.000000 3.232011 5.904651 4.526795 4.831204 2.139206 3.240353 2.148627 3.720065 5.842251 5.967883 6.453358 2.848117 3.462136 6.775074 3.235696 4.217280 7.688086 3.887597 4.742169 1.079407 4.593229 3.153579 6.536835 6.310990 6.808602 6.013015 7.458587 2.565859 3.739319 7.443091 5.943701 4.774433 8.132002 8.573113 7.298169 4.256703 5.588870 0.000000 6.727185 6.970762 6.494390 5.135356 3.130324 2.100629 2.153300 5.125027 7.301881 6.483301 8.211417 4.471489 5.013087 9.182227 5.754286 4.636125 10.197613 6.166499 5.118868 3.135480 5.874857 1.079244 8.014440 6.644324 6.950714 7.718060 8.879371 5.188422 4.734838 9.804762 8.717894 4.357425 10.954722 10.786031 9.807125 6.963622 5.248303 4.165970 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2692485 0.2269321 0.1607799 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= 1.80D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.38D-07 NBFU= 599 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 620 619 619 619 620 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24381424889 -1817.24381425 1 1.811396715173e+03 -8.711613474906e+03 2.865172786879e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12043 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 81.00% of shell-pairs survive, threshold= 0.20 IRatSp=81. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 4.54D-14 1.00D-09 XBig12= 2.13D+02 5.41D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.54D-14 1.00D-09 XBig12= 5.04D+01 1.23D+00. 117 vectors produced by pass 2 Test12= 4.54D-14 1.00D-09 XBig12= 5.13D-01 6.07D-02. 117 vectors produced by pass 3 Test12= 4.54D-14 1.00D-09 XBig12= 2.93D-03 4.57D-03. 117 vectors produced by pass 4 Test12= 4.54D-14 1.00D-09 XBig12= 7.75D-06 2.15D-04. 110 vectors produced by pass 5 Test12= 4.54D-14 1.00D-09 XBig12= 1.39D-08 1.04D-05. 44 vectors produced by pass 6 Test12= 4.54D-14 1.00D-09 XBig12= 1.94D-11 3.39D-07. 3 vectors produced by pass 7 Test12= 4.54D-14 1.00D-09 XBig12= 2.61D-14 1.53D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 742 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.750 -16.587 230.910 14.413 4.369 200.082 299.144 -38.685 349.200 34.834 10.976 346.735 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT129596.200S Sun Sep 5 07:49:47 2021 1.63270188e+00 -1.71291296e-01 -4.71110382e-01 2.21750005e+02 -1.65873839e+01 2.30910495e+02 1.44130466e+01 4.36895380e+00 2.00082380e+02 -4.0925 -0.0016 -0.0011 0.0012 1.3793 2.2857 18.8084 24.0035 36.3919 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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-0.000000331 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 5-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF24/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction propiconazole_RR CONF24 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 2217.8508776361 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 -0.0507190314 0.000000 5.382029 0.000000 3.042531 6.787963 0.000000 4.581401 6.692052 2.246652 0.000000 4.008027 6.437641 3.661381 3.146445 0.000000 5.242766 6.788623 4.511301 3.281267 1.358110 0.000000 5.053412 6.052361 5.639467 5.028103 2.194277 2.265713 0.000000 3.202103 6.096288 1.414765 1.413323 2.501496 3.202921 4.425831 0.000000 4.154768 7.126646 1.443373 2.358492 4.781625 5.374115 6.733556 2.313134 0.000000 4.984118 6.969478 2.346813 1.430796 4.498158 4.700367 6.350681 2.278520 1.547422 0.000000 4.144862 6.608130 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2.774468 5.300595 0.000000 4.539616 2.726965 4.789357 4.122165 4.401253 4.542863 4.621128 3.831475 5.046203 4.531760 4.962024 4.719359 2.440364 5.964364 2.779428 1.389674 6.362379 2.419047 0.000000 3.884911 5.978042 4.517684 4.314974 1.353334 2.213969 1.319404 3.453335 5.730756 5.584986 6.488833 2.523032 3.298299 7.035419 3.489497 3.805660 8.028885 4.176993 4.443488 0.000000 3.987440 1.753994 5.077433 4.989480 4.863511 5.304079 4.902180 4.342391 5.490312 5.342718 5.164375 5.137564 2.803388 5.851865 2.396217 2.391814 6.036780 1.389578 1.389654 4.603204 0.000000 5.697679 6.533840 5.563091 4.447861 2.089916 1.322582 1.362944 4.229971 6.481484 5.826648 7.387921 3.483626 4.158353 8.265669 4.840691 4.020857 9.302723 5.377220 4.637608 2.094451 5.281341 0.000000 4.851811 8.207239 2.036000 3.024353 5.417448 6.005094 7.489260 3.100839 1.093548 2.198435 2.162010 4.090776 4.140432 2.780879 4.825902 4.957527 4.223539 6.020481 6.129758 6.441838 6.570868 7.193820 0.000000 5.226827 6.331478 3.055444 2.085156 4.968570 5.084829 6.570897 2.830287 2.193918 1.096325 2.590516 4.269706 3.043659 4.104801 4.152781 2.937015 5.009359 4.931874 3.952391 5.921035 4.830046 6.064057 2.998348 0.000000 5.979591 7.971752 3.138933 2.044009 5.151450 5.184330 7.058738 3.151278 2.220545 1.089746 3.307241 4.227609 4.079673 4.615658 5.267581 4.244145 5.817733 6.304286 5.468200 6.348526 6.371451 6.382596 2.390584 1.783437 0.000000 3.770381 5.526451 2.705530 3.510113 5.463867 6.105905 6.950303 3.151215 2.142638 2.765004 1.095994 4.611555 2.841486 2.164078 3.083399 3.372515 2.756607 3.739271 3.989471 6.046006 4.128588 6.922425 3.055499 2.456919 3.689678 0.000000 5.226623 7.142781 3.380066 4.052454 6.617296 7.141738 8.340073 4.129769 2.138689 2.803590 1.098286 5.567085 4.313809 2.168804 4.767455 4.746586 2.811216 5.498623 5.485275 7.416738 5.806780 8.130658 2.510553 2.619711 3.272117 1.759881 0.000000 2.845272 7.025516 2.458466 3.291572 2.064680 3.310663 3.924750 2.144253 3.863395 4.259445 4.818036 1.088339 2.957310 5.107057 3.234850 4.140366 6.360534 4.528757 5.220194 2.661448 5.366590 4.138789 4.289755 4.951520 4.951801 4.788213 5.802371 0.000000 4.408529 7.837503 2.734400 2.469224 2.081897 2.661497 4.235484 2.143433 3.739460 3.628905 5.070524 1.088799 3.454672 5.717027 4.316802 4.265031 7.114160 5.605543 5.562595 3.307333 6.117993 3.862026 4.005092 4.485785 4.000349 5.180580 5.842159 1.780243 0.000000 4.743906 8.274800 3.377294 5.130282 6.999623 7.870442 8.848326 4.687284 2.800910 4.256013 2.157224 5.711173 5.144733 1.096895 5.169026 6.108525 2.164425 6.092010 6.920479 7.683308 6.892779 8.884910 2.582806 4.585161 4.708717 3.065307 2.496847 5.503769 5.953692 0.000000 3.033814 6.958538 2.620636 4.656067 5.858035 6.884407 7.505540 3.790235 2.745378 4.185055 2.145935 4.709134 3.960258 1.093345 3.658485 5.097253 2.162681 4.577593 5.809504 6.317153 5.567926 7.742782 3.045711 4.470702 4.958560 2.520457 3.059743 4.341837 5.222344 1.755832 0.000000 4.899943 4.870642 3.850302 2.328068 3.488780 3.301322 4.422441 2.678547 3.963826 2.965254 4.452115 3.611948 2.131645 5.734947 3.364209 1.081904 6.554854 3.856113 2.144034 4.158734 3.375280 3.892578 4.925177 2.602022 3.711097 3.827136 4.885873 4.455936 4.130015 6.457030 5.673016 0.000000 4.962999 7.753234 5.038343 6.832231 8.245675 9.234056 9.713448 6.127700 4.725318 6.049710 3.498377 7.179757 5.988983 2.180687 5.477935 6.871788 1.093156 5.911031 7.241960 8.585735 6.783993 10.015559 4.900461 6.033412 6.726482 3.768483 3.808279 6.815357 7.713571 2.505561 2.511741 7.507836 0.000000 5.639041 7.555741 5.015699 6.345392 8.322234 9.102385 9.848293 5.976142 4.249608 5.299855 2.811606 7.280132 5.821542 2.182088 5.635959 6.422230 1.094874 6.033337 6.788484 8.827679 6.587345 9.944602 4.480015 5.077273 5.869156 3.100134 2.633074 7.177034 7.741930 2.534661 3.080495 6.895368 1.767444 0.000000 4.285816 6.092089 4.535266 5.970980 7.381712 8.261864 8.655959 5.299096 4.214919 5.249741 2.810010 6.516434 4.806338 2.176218 4.287766 5.474698 1.094598 4.496932 5.659112 7.660043 5.189321 8.935808 4.761802 4.985803 6.078980 2.573178 3.186097 6.318648 7.188020 3.078561 2.517481 6.174577 1.766389 1.767082 0.000000 2.790630 2.859344 5.058046 5.830246 5.263542 6.144659 5.397734 4.744611 5.748883 6.150870 5.273574 5.308352 3.415946 5.384389 2.151191 3.855385 5.425446 1.081010 3.399800 4.759019 2.152716 6.157681 6.708310 5.887654 7.240027 4.386399 6.124826 5.089771 6.376596 6.425505 4.817833 4.936905 5.868787 6.231577 4.550235 0.000000 5.620646 2.871263 5.701036 4.727135 5.116762 5.003323 5.117507 4.686032 5.817582 5.092446 5.730586 5.555936 3.419410 6.837122 3.861197 2.155070 7.171324 3.398263 1.081875 5.172739 2.149840 4.980693 6.885869 4.388043 5.916587 4.763575 6.106106 6.157772 6.314488 7.775685 6.778775 2.482726 8.094781 7.485347 6.454111 4.292563 0.000000 3.232011 5.904651 4.526795 4.831204 2.139206 3.240353 2.148627 3.720065 5.842251 5.967883 6.453358 2.848117 3.462136 6.775074 3.235696 4.217280 7.688086 3.887597 4.742169 1.079407 4.593229 3.153579 6.536835 6.310990 6.808602 6.013015 7.458587 2.565859 3.739319 7.443091 5.943701 4.774433 8.132002 8.573113 7.298169 4.256703 5.588870 0.000000 6.727185 6.970762 6.494390 5.135356 3.130324 2.100629 2.153300 5.125027 7.301881 6.483301 8.211417 4.471489 5.013087 9.182227 5.754286 4.636125 10.197613 6.166499 5.118868 3.135480 5.874857 1.079244 8.014440 6.644324 6.950714 7.718060 8.879371 5.188422 4.734838 9.804762 8.717894 4.357425 10.954722 10.786031 9.807125 6.963622 5.248303 4.165970 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2692485 0.2269321 0.1607799 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= 1.80D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.38D-07 NBFU= 599 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 620 619 619 619 620 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24381424876 -1817.24381425 1 1.811396714991e+03 -8.711613473283e+03 2.865172785439e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1143.200S Sun Sep 5 07:51:10 2021 GINC-DUBNIO PAULAPLA 05-Sep-2021 0 Wavefunction propiconazole_RR CONF24 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2438142 RMSD=5.836e-09 Dipole=-1.636143,-0.0515111,-0.4872202 Quadrupole=-3.3182489,-2.9169023,6.2351512,-3.5852118,0.2425326,0.7555044 PG=C01 [X(C15H17Cl2N3O2)] 0 -0.6990269661 -0.4442869385 2.331380938 0 1.873171515 -4.1270725842 -0.6329269505 0 -1.8391754908 1.4832943668 0.271893513 0 -0.6070488665 2.0237063572 -1.5273469701 0 1.74022792 2.1975345614 0.5607609156 0 2.4518286365 2.6357219125 -0.5097904093 0 3.7673644989 1.4193752116 0.877048217 0 -0.5171165409 1.4666857024 -0.2315379266 0 -2.7429256092 1.2986591131 -0.8382742604 0 -1.8542942999 1.583141155 -2.0727454429 0 -3.3593029743 -0.0958740782 -0.8279580978 0 0.3115079254 2.4089324486 0.6642598755 0 0.0704962399 0.0442866585 -0.287791237 0 -4.1786763112 -0.3866691971 0.4318917859 0 0.0155959856 -0.8650513733 0.7749932821 0 0.7442756134 -0.3628489985 -1.442929157 0 -4.7273958524 -1.8152151473 0.4573265394 0 0.558479195 -2.1434036626 0.6766881675 0 1.3013461093 -1.6298754152 -1.5674653019 0 2.5435301159 1.4661904417 1.3678266281 0 1.191130215 -2.5163502644 -0.502968694 0 3.6574663247 2.1479055462 -0.269590869 0 -3.5216292378 2.0573599855 -0.7206256916 0 -1.7122779087 0.6763607671 -2.6723370781 0 -2.2356639992 2.3808601433 -2.7097294723 0 -2.5551328936 -0.8338769109 -0.927278786 0 -3.9912900728 -0.1971033385 -1.7204700405 0 0.0171064962 2.2354519664 1.6975619268 0 0.0744213432 3.4334169669 0.3819408465 0 -5.0056148356 0.3308465703 0.4991379022 0 -3.5453298164 -0.2156082229 1.3065427372 0 0.8347532338 0.3467416508 -2.2546012884 0 -5.3108727716 -2.0012542106 1.3628281881 0 -5.3758596294 -2.0085632392 -0.4034054054 0 -3.913537172 -2.5466749126 0.4300376271 0 0.4974790102 -2.8281615409 1.5109353767 0 1.8174565754 -1.9228274095 -2.4720438928 0 2.1910813737 1.0014345244 2.276067608 0 4.4852680915 2.3285733761 -0.9380753686 Gaussian 16 5-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_RR/gas/CONF24/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum propiconazole_RR CONF24 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 2217.8508776361 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 -0.0507190314 0.000000 5.382029 0.000000 3.042531 6.787963 0.000000 4.581401 6.692052 2.246652 0.000000 4.008027 6.437641 3.661381 3.146445 0.000000 5.242766 6.788623 4.511301 3.281267 1.358110 0.000000 5.053412 6.052361 5.639467 5.028103 2.194277 2.265713 0.000000 3.202103 6.096288 1.414765 1.413323 2.501496 3.202921 4.425831 0.000000 4.154768 7.126646 1.443373 2.358492 4.781625 5.374115 6.733556 2.313134 0.000000 4.984118 6.969478 2.346813 1.430796 4.498158 4.700367 6.350681 2.278520 1.547422 0.000000 4.144862 6.608130 2.452394 3.543539 5.761378 6.429004 7.482808 3.297777 1.524713 2.575585 0.000000 3.455624 6.844037 2.374067 2.407340 1.447979 2.451693 3.601034 1.541720 3.580486 3.586618 4.687816 0.000000 2.773253 4.557301 2.455776 2.431803 2.853861 3.526410 4.112731 1.540023 3.129189 3.042853 3.474903 2.560476 0.000000 3.964762 7.193700 2.999271 4.733397 6.459732 7.347463 8.160853 4.157173 2.552456 3.944124 1.530737 5.294444 4.331182 0.000000 1.763539 4.009191 3.034471 3.746115 3.521318 4.454359 4.393721 2.594973 3.859238 4.195206 3.814581 3.289194 1.399793 4.235385 0.000000 4.041679 4.012467 3.608751 2.743875 3.400332 3.574621 4.206862 2.530963 3.909832 3.306979 4.157983 3.508605 1.397885 5.267920 2.387962 0.000000 4.649654 7.078194 4.388208 5.971056 7.612031 8.502201 9.099434 5.382551 3.913172 5.119063 2.545539 6.578510 5.199300 1.530517 4.847648 5.971560 0.000000 2.684460 2.716330 4.366411 4.856031 4.500413 5.275656 4.799008 3.874858 5.004216 5.221877 4.669620 4.559047 2.440151 5.058328 1.392326 2.774468 5.300595 0.000000 4.539616 2.726965 4.789357 4.122165 4.401253 4.542863 4.621128 3.831475 5.046203 4.531760 4.962024 4.719359 2.440364 5.964364 2.779428 1.389674 6.362379 2.419047 0.000000 3.884911 5.978042 4.517684 4.314974 1.353334 2.213969 1.319404 3.453335 5.730756 5.584986 6.488833 2.523032 3.298299 7.035419 3.489497 3.805660 8.028885 4.176993 4.443488 0.000000 3.987440 1.753994 5.077433 4.989480 4.863511 5.304079 4.902180 4.342391 5.490312 5.342718 5.164375 5.137564 2.803388 5.851865 2.396217 2.391814 6.036780 1.389578 1.389654 4.603204 0.000000 5.697679 6.533840 5.563091 4.447861 2.089916 1.322582 1.362944 4.229971 6.481484 5.826648 7.387921 3.483626 4.158353 8.265669 4.840691 4.020857 9.302723 5.377220 4.637608 2.094451 5.281341 0.000000 4.851811 8.207239 2.036000 3.024353 5.417448 6.005094 7.489260 3.100839 1.093548 2.198435 2.162010 4.090776 4.140432 2.780879 4.825902 4.957527 4.223539 6.020481 6.129758 6.441838 6.570868 7.193820 0.000000 5.226827 6.331478 3.055444 2.085156 4.968570 5.084829 6.570897 2.830287 2.193918 1.096325 2.590516 4.269706 3.043659 4.104801 4.152781 2.937015 5.009359 4.931874 3.952391 5.921035 4.830046 6.064057 2.998348 0.000000 5.979591 7.971752 3.138933 2.044009 5.151450 5.184330 7.058738 3.151278 2.220545 1.089746 3.307241 4.227609 4.079673 4.615658 5.267581 4.244145 5.817733 6.304286 5.468200 6.348526 6.371451 6.382596 2.390584 1.783437 0.000000 3.770381 5.526451 2.705530 3.510113 5.463867 6.105905 6.950303 3.151215 2.142638 2.765004 1.095994 4.611555 2.841486 2.164078 3.083399 3.372515 2.756607 3.739271 3.989471 6.046006 4.128588 6.922425 3.055499 2.456919 3.689678 0.000000 5.226623 7.142781 3.380066 4.052454 6.617296 7.141738 8.340073 4.129769 2.138689 2.803590 1.098286 5.567085 4.313809 2.168804 4.767455 4.746586 2.811216 5.498623 5.485275 7.416738 5.806780 8.130658 2.510553 2.619711 3.272117 1.759881 0.000000 2.845272 7.025516 2.458466 3.291572 2.064680 3.310663 3.924750 2.144253 3.863395 4.259445 4.818036 1.088339 2.957310 5.107057 3.234850 4.140366 6.360534 4.528757 5.220194 2.661448 5.366590 4.138789 4.289755 4.951520 4.951801 4.788213 5.802371 0.000000 4.408529 7.837503 2.734400 2.469224 2.081897 2.661497 4.235484 2.143433 3.739460 3.628905 5.070524 1.088799 3.454672 5.717027 4.316802 4.265031 7.114160 5.605543 5.562595 3.307333 6.117993 3.862026 4.005092 4.485785 4.000349 5.180580 5.842159 1.780243 0.000000 4.743906 8.274800 3.377294 5.130282 6.999623 7.870442 8.848326 4.687284 2.800910 4.256013 2.157224 5.711173 5.144733 1.096895 5.169026 6.108525 2.164425 6.092010 6.920479 7.683308 6.892779 8.884910 2.582806 4.585161 4.708717 3.065307 2.496847 5.503769 5.953692 0.000000 3.033814 6.958538 2.620636 4.656067 5.858035 6.884407 7.505540 3.790235 2.745378 4.185055 2.145935 4.709134 3.960258 1.093345 3.658485 5.097253 2.162681 4.577593 5.809504 6.317153 5.567926 7.742782 3.045711 4.470702 4.958560 2.520457 3.059743 4.341837 5.222344 1.755832 0.000000 4.899943 4.870642 3.850302 2.328068 3.488780 3.301322 4.422441 2.678547 3.963826 2.965254 4.452115 3.611948 2.131645 5.734947 3.364209 1.081904 6.554854 3.856113 2.144034 4.158734 3.375280 3.892578 4.925177 2.602022 3.711097 3.827136 4.885873 4.455936 4.130015 6.457030 5.673016 0.000000 4.962999 7.753234 5.038343 6.832231 8.245675 9.234056 9.713448 6.127700 4.725318 6.049710 3.498377 7.179757 5.988983 2.180687 5.477935 6.871788 1.093156 5.911031 7.241960 8.585735 6.783993 10.015559 4.900461 6.033412 6.726482 3.768483 3.808279 6.815357 7.713571 2.505561 2.511741 7.507836 0.000000 5.639041 7.555741 5.015699 6.345392 8.322234 9.102385 9.848293 5.976142 4.249608 5.299855 2.811606 7.280132 5.821542 2.182088 5.635959 6.422230 1.094874 6.033337 6.788484 8.827679 6.587345 9.944602 4.480015 5.077273 5.869156 3.100134 2.633074 7.177034 7.741930 2.534661 3.080495 6.895368 1.767444 0.000000 4.285816 6.092089 4.535266 5.970980 7.381712 8.261864 8.655959 5.299096 4.214919 5.249741 2.810010 6.516434 4.806338 2.176218 4.287766 5.474698 1.094598 4.496932 5.659112 7.660043 5.189321 8.935808 4.761802 4.985803 6.078980 2.573178 3.186097 6.318648 7.188020 3.078561 2.517481 6.174577 1.766389 1.767082 0.000000 2.790630 2.859344 5.058046 5.830246 5.263542 6.144659 5.397734 4.744611 5.748883 6.150870 5.273574 5.308352 3.415946 5.384389 2.151191 3.855385 5.425446 1.081010 3.399800 4.759019 2.152716 6.157681 6.708310 5.887654 7.240027 4.386399 6.124826 5.089771 6.376596 6.425505 4.817833 4.936905 5.868787 6.231577 4.550235 0.000000 5.620646 2.871263 5.701036 4.727135 5.116762 5.003323 5.117507 4.686032 5.817582 5.092446 5.730586 5.555936 3.419410 6.837122 3.861197 2.155070 7.171324 3.398263 1.081875 5.172739 2.149840 4.980693 6.885869 4.388043 5.916587 4.763575 6.106106 6.157772 6.314488 7.775685 6.778775 2.482726 8.094781 7.485347 6.454111 4.292563 0.000000 3.232011 5.904651 4.526795 4.831204 2.139206 3.240353 2.148627 3.720065 5.842251 5.967883 6.453358 2.848117 3.462136 6.775074 3.235696 4.217280 7.688086 3.887597 4.742169 1.079407 4.593229 3.153579 6.536835 6.310990 6.808602 6.013015 7.458587 2.565859 3.739319 7.443091 5.943701 4.774433 8.132002 8.573113 7.298169 4.256703 5.588870 0.000000 6.727185 6.970762 6.494390 5.135356 3.130324 2.100629 2.153300 5.125027 7.301881 6.483301 8.211417 4.471489 5.013087 9.182227 5.754286 4.636125 10.197613 6.166499 5.118868 3.135480 5.874857 1.079244 8.014440 6.644324 6.950714 7.718060 8.879371 5.188422 4.734838 9.804762 8.717894 4.357425 10.954722 10.786031 9.807125 6.963622 5.248303 4.165970 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2692485 0.2269321 0.1607799 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= 1.80D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.38D-07 NBFU= 599 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 620 619 619 619 620 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24381424876 -1817.24381425 1 1.811396714991e+03 -8.711613473283e+03 2.865172785439e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.9640 249.77 0.0017 0.000 87 90 0.39287 88 90 0.14193 89 91 0.54904 -1817.06139232 2 Singlet-A 5.3454 231.95 0.0154 0.000 87 90 0.16458 87 91 -0.11045 88 90 -0.46478 89 90 0.48174 3 Singlet-A 5.4690 226.70 0.0032 0.000 87 90 0.11874 87 91 -0.10529 88 90 -0.11758 88 91 0.63749 89 90 -0.11995 89 91 -0.17496 4 Singlet-A 5.5006 225.40 0.0636 0.000 87 90 -0.10475 87 91 -0.33075 88 90 0.43818 88 91 0.10315 89 90 0.39583 5 Singlet-A 5.6689 218.71 0.0129 0.000 85 90 0.61441 86 90 0.12523 87 90 -0.22888 88 90 -0.15921 6 Singlet-A 5.7550 215.44 0.0012 0.000 85 90 -0.14580 85 91 -0.10251 86 90 0.66530 7 Singlet-A 5.7624 215.16 0.0156 0.000 85 91 0.51858 86 90 0.14937 86 91 0.19018 87 91 -0.28313 88 91 -0.14719 89 90 -0.10012 89 92 -0.20761 8 Singlet-A 5.7898 214.14 0.0065 0.000 85 91 0.18533 88 92 0.12433 89 92 0.62182 89 93 -0.12846 9 Singlet-A 5.8284 212.72 0.0013 0.000 85 91 -0.23910 86 91 0.66106 10 Singlet-A 5.9128 209.69 0.0133 0.000 83 90 -0.12665 84 90 0.63129 84 91 -0.12760 85 90 0.13050 85 91 0.10071 87 90 0.13204 PT55014.300S Sun Sep 5 08:48:43 2021 GINC-DUBNIO PAULAPLA 05-Sep-2021 0 Electronic spectrum propiconazole_RR CONF24 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2438142 RMSD=6.086e-09 PG=C01 [X(C15H17Cl2N3O2)] 0 -0.6990269661 -0.4442869385 2.331380938 0 1.873171515 -4.1270725842 -0.6329269505 0 -1.8391754908 1.4832943668 0.271893513 0 -0.6070488665 2.0237063572 -1.5273469701 0 1.74022792 2.1975345614 0.5607609156 0 2.4518286365 2.6357219125 -0.5097904093 0 3.7673644989 1.4193752116 0.877048217 0 -0.5171165409 1.4666857024 -0.2315379266 0 -2.7429256092 1.2986591131 -0.8382742604 0 -1.8542942999 1.583141155 -2.0727454429 0 -3.3593029743 -0.0958740782 -0.8279580978 0 0.3115079254 2.4089324486 0.6642598755 0 0.0704962399 0.0442866585 -0.287791237 0 -4.1786763112 -0.3866691971 0.4318917859 0 0.0155959856 -0.8650513733 0.7749932821 0 0.7442756134 -0.3628489985 -1.442929157 0 -4.7273958524 -1.8152151473 0.4573265394 0 0.558479195 -2.1434036626 0.6766881675 0 1.3013461093 -1.6298754152 -1.5674653019 0 2.5435301159 1.4661904417 1.3678266281 0 1.191130215 -2.5163502644 -0.502968694 0 3.6574663247 2.1479055462 -0.269590869 0 -3.5216292378 2.0573599855 -0.7206256916 0 -1.7122779087 0.6763607671 -2.6723370781 0 -2.2356639992 2.3808601433 -2.7097294723 0 -2.5551328936 -0.8338769109 -0.927278786 0 -3.9912900728 -0.1971033385 -1.7204700405 0 0.0171064962 2.2354519664 1.6975619268 0 0.0744213432 3.4334169669 0.3819408465 0 -5.0056148356 0.3308465703 0.4991379022 0 -3.5453298164 -0.2156082229 1.3065427372 0 0.8347532338 0.3467416508 -2.2546012884 0 -5.3108727716 -2.0012542106 1.3628281881 0 -5.3758596294 -2.0085632392 -0.4034054054 0 -3.913537172 -2.5466749126 0.4300376271 0 0.4974790102 -2.8281615409 1.5109353767 0 1.8174565754 -1.9228274095 -2.4720438928 0 2.1910813737 1.0014345244 2.276067608 0 4.4852680915 2.3285733761 -0.9380753686 Gaussian 16 5-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_RR/gas/CONF24/o #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point propiconazole_RR CONF24 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 2217.8508776361 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 -0.0507190314 0.000000 5.382029 0.000000 3.042531 6.787963 0.000000 4.581401 6.692052 2.246652 0.000000 4.008027 6.437641 3.661381 3.146445 0.000000 5.242766 6.788623 4.511301 3.281267 1.358110 0.000000 5.053412 6.052361 5.639467 5.028103 2.194277 2.265713 0.000000 3.202103 6.096288 1.414765 1.413323 2.501496 3.202921 4.425831 0.000000 4.154768 7.126646 1.443373 2.358492 4.781625 5.374115 6.733556 2.313134 0.000000 4.984118 6.969478 2.346813 1.430796 4.498158 4.700367 6.350681 2.278520 1.547422 0.000000 4.144862 6.608130 2.452394 3.543539 5.761378 6.429004 7.482808 3.297777 1.524713 2.575585 0.000000 3.455624 6.844037 2.374067 2.407340 1.447979 2.451693 3.601034 1.541720 3.580486 3.586618 4.687816 0.000000 2.773253 4.557301 2.455776 2.431803 2.853861 3.526410 4.112731 1.540023 3.129189 3.042853 3.474903 2.560476 0.000000 3.964762 7.193700 2.999271 4.733397 6.459732 7.347463 8.160853 4.157173 2.552456 3.944124 1.530737 5.294444 4.331182 0.000000 1.763539 4.009191 3.034471 3.746115 3.521318 4.454359 4.393721 2.594973 3.859238 4.195206 3.814581 3.289194 1.399793 4.235385 0.000000 4.041679 4.012467 3.608751 2.743875 3.400332 3.574621 4.206862 2.530963 3.909832 3.306979 4.157983 3.508605 1.397885 5.267920 2.387962 0.000000 4.649654 7.078194 4.388208 5.971056 7.612031 8.502201 9.099434 5.382551 3.913172 5.119063 2.545539 6.578510 5.199300 1.530517 4.847648 5.971560 0.000000 2.684460 2.716330 4.366411 4.856031 4.500413 5.275656 4.799008 3.874858 5.004216 5.221877 4.669620 4.559047 2.440151 5.058328 1.392326 2.774468 5.300595 0.000000 4.539616 2.726965 4.789357 4.122165 4.401253 4.542863 4.621128 3.831475 5.046203 4.531760 4.962024 4.719359 2.440364 5.964364 2.779428 1.389674 6.362379 2.419047 0.000000 3.884911 5.978042 4.517684 4.314974 1.353334 2.213969 1.319404 3.453335 5.730756 5.584986 6.488833 2.523032 3.298299 7.035419 3.489497 3.805660 8.028885 4.176993 4.443488 0.000000 3.987440 1.753994 5.077433 4.989480 4.863511 5.304079 4.902180 4.342391 5.490312 5.342718 5.164375 5.137564 2.803388 5.851865 2.396217 2.391814 6.036780 1.389578 1.389654 4.603204 0.000000 5.697679 6.533840 5.563091 4.447861 2.089916 1.322582 1.362944 4.229971 6.481484 5.826648 7.387921 3.483626 4.158353 8.265669 4.840691 4.020857 9.302723 5.377220 4.637608 2.094451 5.281341 0.000000 4.851811 8.207239 2.036000 3.024353 5.417448 6.005094 7.489260 3.100839 1.093548 2.198435 2.162010 4.090776 4.140432 2.780879 4.825902 4.957527 4.223539 6.020481 6.129758 6.441838 6.570868 7.193820 0.000000 5.226827 6.331478 3.055444 2.085156 4.968570 5.084829 6.570897 2.830287 2.193918 1.096325 2.590516 4.269706 3.043659 4.104801 4.152781 2.937015 5.009359 4.931874 3.952391 5.921035 4.830046 6.064057 2.998348 0.000000 5.979591 7.971752 3.138933 2.044009 5.151450 5.184330 7.058738 3.151278 2.220545 1.089746 3.307241 4.227609 4.079673 4.615658 5.267581 4.244145 5.817733 6.304286 5.468200 6.348526 6.371451 6.382596 2.390584 1.783437 0.000000 3.770381 5.526451 2.705530 3.510113 5.463867 6.105905 6.950303 3.151215 2.142638 2.765004 1.095994 4.611555 2.841486 2.164078 3.083399 3.372515 2.756607 3.739271 3.989471 6.046006 4.128588 6.922425 3.055499 2.456919 3.689678 0.000000 5.226623 7.142781 3.380066 4.052454 6.617296 7.141738 8.340073 4.129769 2.138689 2.803590 1.098286 5.567085 4.313809 2.168804 4.767455 4.746586 2.811216 5.498623 5.485275 7.416738 5.806780 8.130658 2.510553 2.619711 3.272117 1.759881 0.000000 2.845272 7.025516 2.458466 3.291572 2.064680 3.310663 3.924750 2.144253 3.863395 4.259445 4.818036 1.088339 2.957310 5.107057 3.234850 4.140366 6.360534 4.528757 5.220194 2.661448 5.366590 4.138789 4.289755 4.951520 4.951801 4.788213 5.802371 0.000000 4.408529 7.837503 2.734400 2.469224 2.081897 2.661497 4.235484 2.143433 3.739460 3.628905 5.070524 1.088799 3.454672 5.717027 4.316802 4.265031 7.114160 5.605543 5.562595 3.307333 6.117993 3.862026 4.005092 4.485785 4.000349 5.180580 5.842159 1.780243 0.000000 4.743906 8.274800 3.377294 5.130282 6.999623 7.870442 8.848326 4.687284 2.800910 4.256013 2.157224 5.711173 5.144733 1.096895 5.169026 6.108525 2.164425 6.092010 6.920479 7.683308 6.892779 8.884910 2.582806 4.585161 4.708717 3.065307 2.496847 5.503769 5.953692 0.000000 3.033814 6.958538 2.620636 4.656067 5.858035 6.884407 7.505540 3.790235 2.745378 4.185055 2.145935 4.709134 3.960258 1.093345 3.658485 5.097253 2.162681 4.577593 5.809504 6.317153 5.567926 7.742782 3.045711 4.470702 4.958560 2.520457 3.059743 4.341837 5.222344 1.755832 0.000000 4.899943 4.870642 3.850302 2.328068 3.488780 3.301322 4.422441 2.678547 3.963826 2.965254 4.452115 3.611948 2.131645 5.734947 3.364209 1.081904 6.554854 3.856113 2.144034 4.158734 3.375280 3.892578 4.925177 2.602022 3.711097 3.827136 4.885873 4.455936 4.130015 6.457030 5.673016 0.000000 4.962999 7.753234 5.038343 6.832231 8.245675 9.234056 9.713448 6.127700 4.725318 6.049710 3.498377 7.179757 5.988983 2.180687 5.477935 6.871788 1.093156 5.911031 7.241960 8.585735 6.783993 10.015559 4.900461 6.033412 6.726482 3.768483 3.808279 6.815357 7.713571 2.505561 2.511741 7.507836 0.000000 5.639041 7.555741 5.015699 6.345392 8.322234 9.102385 9.848293 5.976142 4.249608 5.299855 2.811606 7.280132 5.821542 2.182088 5.635959 6.422230 1.094874 6.033337 6.788484 8.827679 6.587345 9.944602 4.480015 5.077273 5.869156 3.100134 2.633074 7.177034 7.741930 2.534661 3.080495 6.895368 1.767444 0.000000 4.285816 6.092089 4.535266 5.970980 7.381712 8.261864 8.655959 5.299096 4.214919 5.249741 2.810010 6.516434 4.806338 2.176218 4.287766 5.474698 1.094598 4.496932 5.659112 7.660043 5.189321 8.935808 4.761802 4.985803 6.078980 2.573178 3.186097 6.318648 7.188020 3.078561 2.517481 6.174577 1.766389 1.767082 0.000000 2.790630 2.859344 5.058046 5.830246 5.263542 6.144659 5.397734 4.744611 5.748883 6.150870 5.273574 5.308352 3.415946 5.384389 2.151191 3.855385 5.425446 1.081010 3.399800 4.759019 2.152716 6.157681 6.708310 5.887654 7.240027 4.386399 6.124826 5.089771 6.376596 6.425505 4.817833 4.936905 5.868787 6.231577 4.550235 0.000000 5.620646 2.871263 5.701036 4.727135 5.116762 5.003323 5.117507 4.686032 5.817582 5.092446 5.730586 5.555936 3.419410 6.837122 3.861197 2.155070 7.171324 3.398263 1.081875 5.172739 2.149840 4.980693 6.885869 4.388043 5.916587 4.763575 6.106106 6.157772 6.314488 7.775685 6.778775 2.482726 8.094781 7.485347 6.454111 4.292563 0.000000 3.232011 5.904651 4.526795 4.831204 2.139206 3.240353 2.148627 3.720065 5.842251 5.967883 6.453358 2.848117 3.462136 6.775074 3.235696 4.217280 7.688086 3.887597 4.742169 1.079407 4.593229 3.153579 6.536835 6.310990 6.808602 6.013015 7.458587 2.565859 3.739319 7.443091 5.943701 4.774433 8.132002 8.573113 7.298169 4.256703 5.588870 0.000000 6.727185 6.970762 6.494390 5.135356 3.130324 2.100629 2.153300 5.125027 7.301881 6.483301 8.211417 4.471489 5.013087 9.182227 5.754286 4.636125 10.197613 6.166499 5.118868 3.135480 5.874857 1.079244 8.014440 6.644324 6.950714 7.718060 8.879371 5.188422 4.734838 9.804762 8.717894 4.357425 10.954722 10.786031 9.807125 6.963622 5.248303 4.165970 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2692485 0.2269321 0.1607799 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= 1.03D-06 NBF= 1027 NBsUse= 1023 1.00D-06 EigRej= 9.60D-07 NBFU= 1023 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1144 1144 1144 1144 1144 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24821822396 -1817.31574125237 -0.067523028414 -1817.31544904487 0.000292207495 -1817.31626837727 -0.000819332401 -1817.31629859957 -0.000030222299 -1817.31630648704 -0.000007887463 -1817.31630788950 -0.000001402460 -1817.31630795622 -0.000000066726 -1817.31630797134 -0.000000015113 -1817.31630797268 -0.000000001341 -1817.31630797283 -0.000000000152 -1817.31630797272 0.000000000112 -1817.31630797255 0.000000000166 -1817.31630797 13 1.811081627351e+03 -8.711770134461e+03 2.865572040533e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603313144 LenY= 6601968704 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT58204.200S Sun Sep 5 09:49:25 2021 GINC-DUBNIO PAULAPLA 05-Sep-2021 0 Single Point propiconazole_RR CONF24 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.316308 RMSD=3.312e-09 Dipole=-1.5988937,-0.0277772,-0.4616052 Quadrupole=-3.202883,-2.8422369,6.0451199,-3.4602565,0.1620555,0.776822 PG=C01 [X(C15H17Cl2N3O2)] 0 -0.6990269661 -0.4442869385 2.331380938 0 1.873171515 -4.1270725842 -0.6329269505 0 -1.8391754908 1.4832943668 0.271893513 0 -0.6070488665 2.0237063572 -1.5273469701 0 1.74022792 2.1975345614 0.5607609156 0 2.4518286365 2.6357219125 -0.5097904093 0 3.7673644989 1.4193752116 0.877048217 0 -0.5171165409 1.4666857024 -0.2315379266 0 -2.7429256092 1.2986591131 -0.8382742604 0 -1.8542942999 1.583141155 -2.0727454429 0 -3.3593029743 -0.0958740782 -0.8279580978 0 0.3115079254 2.4089324486 0.6642598755 0 0.0704962399 0.0442866585 -0.287791237 0 -4.1786763112 -0.3866691971 0.4318917859 0 0.0155959856 -0.8650513733 0.7749932821 0 0.7442756134 -0.3628489985 -1.442929157 0 -4.7273958524 -1.8152151473 0.4573265394 0 0.558479195 -2.1434036626 0.6766881675 0 1.3013461093 -1.6298754152 -1.5674653019 0 2.5435301159 1.4661904417 1.3678266281 0 1.191130215 -2.5163502644 -0.502968694 0 3.6574663247 2.1479055462 -0.269590869 0 -3.5216292378 2.0573599855 -0.7206256916 0 -1.7122779087 0.6763607671 -2.6723370781 0 -2.2356639992 2.3808601433 -2.7097294723 0 -2.5551328936 -0.8338769109 -0.927278786 0 -3.9912900728 -0.1971033385 -1.7204700405 0 0.0171064962 2.2354519664 1.6975619268 0 0.0744213432 3.4334169669 0.3819408465 0 -5.0056148356 0.3308465703 0.4991379022 0 -3.5453298164 -0.2156082229 1.3065427372 0 0.8347532338 0.3467416508 -2.2546012884 0 -5.3108727716 -2.0012542106 1.3628281881 0 -5.3758596294 -2.0085632392 -0.4034054054 0 -3.913537172 -2.5466749126 0.4300376271 0 0.4974790102 -2.8281615409 1.5109353767 0 1.8174565754 -1.9228274095 -2.4720438928 0 2.1910813737 1.0014345244 2.276067608 0 4.4852680915 2.3285733761 -0.9380753686