Gaussian 16 GINC-DUBNIO PAULAPLA Optimization propiconazole_RR CONF60 gas EM64L-G16RevC.01 6-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 89 89 602 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C15H17Cl2N3O2)] C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 325.08539999999977 0 1 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2617300/Gau-94289.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2617300/" chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF60/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 CONF60 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 1.7235 1.3974 1.4196 1.398 1.4105 1.3364 1.4361 1.3424 1.3099 1.3069 1.3502 1.5409 1.5251 1.5226 1.5227 1.0927 1.0911 1.0962 1.5255 1.0943 1.0957 1.0895 1.0898 1.3929 1.3923 1.5226 1.0912 1.0924 1.3874 1.3831 1.0801 1.0907 1.0922 1.0899 1.3829 1.0807 1.3838 1.0806 1.0796 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 108.7289 108.7832 121.5406 109.5911 128.748 102.6301 102.5364 107.2026 107.1309 112.676 110.2232 108.5697 110.9664 101.1162 112.7285 106.9587 113.5839 111.6396 110.3408 102.7819 108.8123 111.186 113.6758 111.8462 108.4424 114.5797 109.6777 107.3419 109.352 109.3917 106.1475 112.3624 108.8448 108.3484 109.9078 109.298 107.9698 123.1501 119.652 117.1347 114.0732 109.6724 107.9514 109.6217 109.2396 105.9533 122.0426 116.177 121.7761 122.1552 119.1286 118.7153 112.0773 111.5216 110.9449 107.7455 106.9308 107.3755 119.27 120.1114 120.6182 119.0994 120.3384 120.5614 110.2617 123.151 126.587 119.377 120.0763 120.546 114.9784 121.7483 123.2717 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 18 14.8791 133.1796 -104.5047 -29.4559 92.1703 -146.3807 8.0142 -108.2597 130.0027 -25.6282 -146.4444 94.1842 -176.7882 -0.4459 85.0579 -152.9729 -35.8021 -90.5224 31.4468 148.6177 0.4836 -179.6943 176.486 -3.6918 0.2814 -179.2898 -0.2858 179.8997 -0.0035 179.5603 178.3587 56.9956 -61.329 -65.3227 173.3142 54.9896 54.9826 -66.3805 175.2948 -47.0511 135.9249 -165.6385 17.3376 73.0794 -103.9445 32.9669 150.3877 -86.387 -88.0582 29.3626 152.5879 146.4045 -96.1747 27.0506 53.889 -69.5168 175.5794 168.1535 44.7478 -70.156 -65.6203 170.974 56.0701 60.2359 -63.1527 -178.155 -176.1839 60.4275 -54.5748 -60.3275 176.2839 61.2816 0.5114 -178.7033 177.6053 -1.6095 178.3081 -1.3544 1.1079 -178.5547 -66.4241 54.4732 174.1209 56.992 177.8893 -62.4629 172.681 -66.4216 53.2261 -178.2702 1.5011 0.9881 -179.2406 0.0103 -179.6726 179.6742 -0.0087 179.8963 0.1988 0.1262 -179.5713 179.6191 -0.6854 -0.6987 178.9967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 624 A 602 A 962 624 2223.6743648705 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 2.35D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.08D-07 NBFU= 599 Berny optimization. local minimum Step number 18 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00262 0.00392 0.00437 0.00463 0.00475 0.00968 0.01068 0.01494 0.01660 0.02223 0.02261 0.02280 0.02286 0.02308 0.02310 0.02323 0.02597 0.02631 0.03415 0.03498 0.03634 0.03995 0.04185 0.04558 0.04864 0.04913 0.05075 0.05350 0.05502 0.05587 0.05638 0.06163 0.06332 0.06699 0.07791 0.08613 0.08653 0.09448 0.09505 0.09981 0.11137 0.12042 0.12383 0.12431 0.13017 0.15326 0.15745 0.15985 0.15999 0.16000 0.16001 0.16007 0.16021 0.16047 0.16511 0.19570 0.20560 0.21075 0.22059 0.22418 0.22664 0.23479 0.24137 0.24703 0.24860 0.24999 0.25421 0.27265 0.28645 0.28977 0.29808 0.30210 0.30502 0.31878 0.32559 0.33180 0.34111 0.34236 0.34428 0.34504 0.34547 0.34572 0.34681 0.34725 0.34785 0.34856 0.34890 0.35303 0.35906 0.35922 0.35934 0.36059 0.36305 0.38167 0.39162 0.39910 0.40732 0.41416 0.43601 0.45301 0.45730 0.47987 0.48358 0.48584 0.49980 0.53018 0.53922 0.57134 0.61721 0.67437 -4.41745077e-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 3.33344 3.31512 2.68324 2.72438 2.68469 2.70477 2.56730 2.73637 2.55785 2.49910 2.49317 2.57590 2.92480 2.89827 2.88463 2.89185 2.06152 2.06095 2.07101 2.89921 2.06877 2.07394 2.05669 2.05812 2.64515 2.64280 2.89495 2.06579 2.06924 2.63232 2.62531 2.04294 2.06615 2.06996 2.06551 2.62458 2.04275 2.62621 2.04446 2.03965 2.03947 1.88589 1.89070 2.12638 1.91030 2.24242 1.78804 1.79168 1.86293 1.84836 1.96833 1.92592 1.89557 1.96024 1.75798 1.95704 1.84929 1.98696 1.95882 1.94162 1.79332 1.88427 1.92609 1.99144 1.94964 1.91442 1.99034 1.89658 1.87683 1.90994 1.92065 1.86514 1.97785 1.89374 1.90090 1.89761 1.88504 1.90792 2.15641 2.08034 2.04573 1.99136 1.89813 1.88852 1.90959 1.91130 1.86036 2.13353 2.02327 2.12627 2.13201 2.06091 2.09027 1.94730 1.94260 1.93561 1.88445 1.87147 1.87929 2.07643 2.09945 2.10730 2.07408 2.10843 2.10067 1.92648 2.14248 2.21422 2.07914 2.09261 2.11142 2.00822 2.12329 2.15164 0.29725 2.34968 -1.78297 -0.56660 1.55244 -2.60940 0.12865 -1.87197 2.25549 -0.47123 -2.58125 1.60983 -3.06137 -0.00907 1.41007 -2.76371 -0.68841 -1.62390 0.48550 2.56081 0.01031 -3.13068 3.05497 -0.08602 0.00525 -3.12706 -0.00654 3.13442 0.00066 3.13281 2.95151 0.84429 -1.22420 -1.32187 2.85411 0.78561 0.79587 -1.31134 2.90334 -0.86784 2.31527 -2.92902 0.25409 1.21914 -1.88093 0.62220 2.65704 -1.44237 -1.47555 0.55929 2.74307 2.58244 -1.66590 0.51788 0.89426 -1.24125 3.02899 2.87589 0.74038 -1.27256 -1.17324 2.97444 0.96150 1.06760 -1.06930 -3.08359 -3.08742 1.05887 -0.95542 -1.04292 3.10337 1.08908 -0.00918 -3.13314 3.09166 -0.03231 3.12650 -0.01539 0.02382 -3.11808 -1.13780 0.96851 3.06032 0.99282 3.09913 -1.09224 3.02594 -1.15094 0.94088 -3.10705 0.02865 0.01797 -3.12952 -0.00114 -3.13925 3.14075 0.00264 -3.14139 0.00616 0.00613 -3.12951 3.13323 -0.01436 -0.01183 3.12376 0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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-0.00004 -0.00003 -0.00003 -0.00004 -0.00003 -0.00004 -0.00004 -0.00004 -0.00004 0.00003 0.00002 0.00003 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00002 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00002 -0.00000 -0.00002 0.00000 -0.00001 3.33343 3.31509 2.68323 2.72436 2.68475 2.70476 2.56729 2.73638 2.55787 2.49911 2.49317 2.57591 2.92480 2.89830 2.88465 2.89185 2.06152 2.06095 2.07101 2.89922 2.06877 2.07394 2.05669 2.05813 2.64518 2.64279 2.89495 2.06579 2.06924 2.63232 2.62532 2.04294 2.06615 2.06996 2.06551 2.62459 2.04276 2.62621 2.04447 2.03965 2.03947 1.88590 1.89072 2.12637 1.91031 2.24240 1.78803 1.79167 1.86291 1.84834 1.96835 1.92588 1.89560 1.96026 1.75799 1.95707 1.84929 1.98696 1.95880 1.94160 1.79334 1.88428 1.92609 1.99143 1.94962 1.91441 1.99034 1.89659 1.87681 1.90993 1.92065 1.86514 1.97786 1.89373 1.90091 1.89761 1.88502 1.90793 2.15641 2.08034 2.04572 1.99137 1.89812 1.88851 1.90959 1.91130 1.86035 2.13354 2.02327 2.12625 2.13201 2.06091 2.09027 1.94730 1.94261 1.93560 1.88445 1.87147 1.87928 2.07645 2.09944 2.10728 2.07409 2.10843 2.10066 1.92647 2.14249 2.21422 2.07915 2.09262 2.11140 2.00823 2.12328 2.15163 0.29738 2.34974 -1.78287 -0.56664 1.55242 -2.60942 0.12848 -1.87209 2.25535 -0.47108 -2.58110 1.60997 -3.06119 -0.00905 1.40997 -2.76383 -0.68850 -1.62381 0.48558 2.56090 0.01030 -3.13072 3.05479 -0.08623 0.00524 -3.12704 -0.00654 3.13445 0.00067 3.13278 2.95135 0.84416 -1.22435 -1.32207 2.85392 0.78541 0.79569 -1.31151 2.90317 -0.86780 2.31531 -2.92898 0.25413 1.21919 -1.88089 0.62213 2.65699 -1.44244 -1.47566 0.55921 2.74296 2.58238 -1.66594 0.51781 0.89425 -1.24126 3.02898 2.87592 0.74041 -1.27253 -1.17326 2.97442 0.96148 1.06756 -1.06935 -3.08363 -3.08745 1.05883 -0.95545 -1.04295 3.10333 1.08905 -0.00922 -3.13318 3.09162 -0.03234 3.12654 -0.01537 0.02385 -3.11806 -1.13781 0.96849 3.06031 0.99281 3.09912 -1.09225 3.02593 -1.15095 0.94086 -3.10703 0.02865 0.01799 -3.12952 -0.00115 -3.13926 3.14076 0.00265 -3.14139 0.00617 0.00614 -3.12948 3.13322 -0.01438 -0.01183 3.12375 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.001165 0.000185 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.230932e-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 1.764 1.7543 1.4199 1.4417 1.4207 1.4313 1.3586 1.448 1.3536 1.3225 1.3193 1.3631 1.5477 1.5337 1.5265 1.5303 1.0909 1.0906 1.0959 1.5342 1.0947 1.0975 1.0884 1.0891 1.3998 1.3985 1.5319 1.0932 1.095 1.393 1.3893 1.0811 1.0934 1.0954 1.093 1.3889 1.081 1.3897 1.0819 1.0793 1.0792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 108.0534 108.3292 121.8327 109.4523 128.481 102.4471 102.6557 106.7381 105.9034 112.7768 110.3469 108.6083 112.3137 100.7249 112.13 105.9563 113.8444 112.2322 111.2468 102.7497 107.9604 110.3566 114.1009 111.7061 109.688 114.0383 108.666 107.5342 109.4314 110.045 106.8647 113.3225 108.5035 108.9137 108.7252 108.0046 109.3155 123.5533 119.1947 117.2117 114.0967 108.7546 108.2042 109.4113 109.5095 106.5905 122.242 115.9248 121.826 122.155 118.0814 119.7636 111.5719 111.303 110.9021 107.9711 107.2275 107.6752 118.9706 120.2894 120.7392 118.8361 120.8043 120.3593 110.3791 122.7553 126.8655 119.1261 119.8976 120.9755 115.0626 121.6553 123.2798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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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-179.3084 -0.0655 -179.866 179.952 0.1515 -179.9882 0.3528 0.3514 -179.3076 179.5207 -0.823 -0.6779 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0504189062 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 5.324736 0.000000 2.954819 6.741446 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4.630700 4.053677 3.262101 1.399755 3.909429 0.000000 4.044984 4.013106 3.608159 2.691822 3.455180 3.816953 4.220296 2.529924 4.049994 3.886492 3.931867 3.530897 1.398508 4.540919 2.388608 0.000000 4.711543 7.922803 3.548251 5.258642 7.144512 8.010393 8.966872 4.776136 3.125555 4.611538 2.572889 5.882957 5.058871 1.531943 5.035385 5.939040 0.000000 2.683373 2.716302 4.376325 4.826032 4.579458 5.515509 4.964501 3.866805 5.256733 5.793395 4.940336 4.534278 2.440513 4.634242 1.392966 2.774762 5.854054 0.000000 4.540211 2.727507 4.791557 4.072098 4.463299 4.822199 4.665292 3.828047 5.242970 5.210876 4.845174 4.729216 2.440063 5.190948 2.778962 1.389255 6.662064 2.418075 0.000000 4.029545 5.939669 4.553167 4.194121 1.353555 2.214172 1.319327 3.424944 5.721837 5.458560 6.446037 2.523510 3.274820 6.869608 3.529844 3.727868 7.812811 4.200826 4.362853 0.000000 3.986758 1.754286 5.085354 4.948920 4.935967 5.579329 5.017227 4.336854 5.738065 6.019215 5.270483 5.127792 2.804030 5.213916 2.396548 2.392434 6.606410 1.388868 1.389728 4.567330 0.000000 5.895065 6.852452 5.585429 4.345898 2.090235 1.322467 1.363108 4.254361 6.415044 5.649731 7.184758 3.484771 4.314061 7.970512 5.056282 4.210646 9.010151 5.652986 4.892765 2.094448 5.571336 0.000000 4.821603 8.370432 2.033034 3.231740 5.422422 6.007300 7.520335 3.181571 1.090909 2.186404 2.177578 4.081467 4.255939 2.898157 4.902743 5.122177 2.882992 6.125263 6.306486 6.467947 6.723126 7.212380 0.000000 6.052571 7.935983 3.242119 2.049572 5.083865 5.061797 6.889348 3.188855 2.208889 1.090607 2.701561 4.280711 4.075210 4.217136 5.294878 4.171864 4.979309 6.314299 5.397007 6.240548 6.341608 6.203402 2.808554 0.000000 5.692450 8.627373 2.741204 2.083510 4.369943 4.447158 6.428226 2.843773 2.183725 1.095931 3.482475 3.360185 4.228129 4.741904 5.352547 4.745263 5.182837 6.602378 6.113420 5.662381 6.909786 5.740721 2.401397 1.787689 0.000000 4.599158 5.935376 2.799532 2.773674 5.305814 5.761044 6.857635 2.954716 2.147707 2.669438 1.094747 4.497782 2.900426 2.160956 3.668096 3.064983 3.503507 4.390691 3.901056 6.043445 4.474711 6.646059 3.060947 2.653683 3.738359 0.000000 5.651704 7.592072 3.381634 3.732592 6.516208 6.942904 8.307621 4.054192 2.135007 2.885563 1.097483 5.465322 4.447049 2.170821 5.133903 4.778722 2.827817 5.961328 5.660463 7.419119 6.181058 7.989370 2.449865 2.675050 3.712718 1.760699 0.000000 2.757491 6.923178 2.506793 3.344761 2.069202 3.303315 3.939018 2.159062 3.858181 4.042455 4.898086 1.088354 2.910810 5.191354 3.141357 4.107213 5.739444 4.423157 5.158299 2.683344 5.274703 4.139815 4.295594 5.076047 4.085827 4.949777 5.853486 0.000000 4.322901 7.855442 2.673061 2.559868 2.074930 2.625907 4.231419 2.150281 3.525120 3.095256 4.840766 1.089113 3.467958 5.602333 4.283526 4.332135 6.143002 5.585167 5.618454 3.316132 6.135711 3.837996 3.918745 4.087111 2.798552 4.893850 5.583605 1.776184 0.000000 3.034815 5.839054 2.626999 4.166771 5.640957 6.576979 7.191958 3.411029 2.815850 4.129848 2.151099 4.623529 3.176699 1.093170 2.967595 4.062575 2.157549 3.704563 4.644376 6.091373 4.472873 7.388372 3.280763 4.615720 4.932287 2.480369 3.063207 4.502661 5.214205 0.000000 4.737160 6.307893 3.937410 4.974329 7.021383 7.772020 8.523742 4.649299 3.490848 4.685252 2.145321 6.054413 4.360721 1.094993 4.359476 4.819278 2.160159 4.788416 5.223911 7.538525 5.192339 8.594314 3.877783 4.787709 5.595757 2.434689 2.494947 6.108845 6.546582 1.754308 0.000000 4.905049 4.869597 3.842056 2.266191 3.537754 3.534083 4.386533 2.683333 4.021972 3.472301 4.019159 3.662661 2.132589 4.946848 3.364974 1.081080 6.311737 3.855806 2.142409 4.065877 3.374618 4.035022 5.097265 3.579420 4.293179 3.119565 4.698816 4.462241 4.244436 4.665000 5.248635 0.000000 4.417166 8.315701 3.093675 5.049196 6.699449 7.607751 8.627800 4.463043 2.869573 4.365031 2.890579 5.347806 5.002099 2.184936 5.004134 6.051410 1.093358 6.006903 6.917920 7.422048 6.880597 8.660837 2.386796 4.921691 4.741958 3.881370 3.262621 5.116542 5.504344 2.495747 3.077701 6.401674 0.000000 5.755778 8.696139 4.215177 5.662356 7.862468 8.611983 9.747135 5.424441 3.444314 4.793067 2.813890 6.583249 5.813276 2.183110 5.955983 6.565048 1.095374 6.768136 7.322216 8.634855 7.396929 9.672046 3.045157 4.972087 5.318686 3.801095 2.626679 6.550744 6.719863 3.076653 2.552984 6.799252 1.770398 0.000000 4.865366 8.021122 4.349982 6.176356 7.815914 8.777655 9.532268 5.547618 4.139771 5.643928 3.514029 6.591095 5.644667 2.176312 5.364057 6.551125 1.093020 6.019088 7.115713 8.347606 6.858640 9.705605 3.921323 6.032807 6.223827 4.320170 3.802382 6.312114 6.941797 2.521558 2.469681 7.050090 1.760113 1.766796 0.000000 2.787186 2.859643 5.067413 5.804008 5.348739 6.380871 5.606213 4.735264 6.012978 6.700684 5.662262 5.275494 3.415918 5.097177 2.151229 3.855723 6.167795 1.080978 3.399221 4.819457 2.152261 6.451278 6.786299 7.264906 7.478770 5.225423 6.682855 4.972592 6.335999 4.099506 5.196192 4.936748 6.326154 7.143527 6.147330 0.000000 5.621524 2.871691 5.700896 4.672577 5.173215 5.292469 5.127908 4.683902 5.998450 5.796558 5.521413 5.574540 3.418916 5.980321 3.860782 2.154045 7.489189 3.397358 1.081884 5.068108 2.149800 5.232826 7.081782 5.813297 6.707055 4.490089 6.208612 6.104676 6.392222 5.549067 5.900021 2.479987 7.811468 8.062205 7.965502 4.292217 0.000000 3.342763 5.656599 4.572564 4.705051 2.139620 3.240721 2.148074 3.664865 5.874383 5.886695 6.513645 2.848879 3.329151 6.693338 3.143107 4.005374 7.570716 3.732672 4.484609 1.079338 4.358448 3.153405 6.570974 6.730002 6.146461 6.180290 7.552182 2.602546 3.764344 5.801448 7.350026 4.578279 7.177372 8.480068 7.979372 4.150888 5.309377 0.000000 6.948537 7.419677 6.515245 5.037959 3.130627 2.100417 2.153443 5.161262 7.224618 6.308990 7.964452 4.472751 5.208741 8.844823 6.015742 4.896109 9.924689 6.517228 5.478249 3.135460 6.267065 1.079240 8.033396 6.737820 6.367022 7.365454 8.699179 5.185842 4.703681 8.317243 9.425846 4.566941 9.604241 10.535181 10.654751 7.335075 5.627460 4.165700 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2640849 0.2294524 0.1588384 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= 617 616 616 617 617 MxSgAt= 39 MxSgA2= 39. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2203.4077469729 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 -0.0498569614 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2212.2449163435 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 -0.0509886405 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2213.7857857836 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 -0.0509788245 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2206.8210975639 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 -0.0501776093 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2210.3674091029 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 -0.0505794648 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2213.9262592233 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 -0.0508485646 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2213.8300598259 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 -0.0508228876 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2213.9633632171 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 -0.0508123865 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2214.7665266269 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 -0.0508455754 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2215.6461487848 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 -0.0508818968 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2216.2218579806 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 -0.0509125454 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2216.7725713138 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 -0.0509522267 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2216.5362795162 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 -0.0509407636 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2216.9870980898 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 -0.0509652169 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2216.8524639218 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 -0.0509590793 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2216.9627424328 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 -0.0509674557 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2217.0014684822 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 -0.0509708912 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 2.30D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.59D-07 NBFU= 599 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 619 619 619 619 619 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1816.68447489035 -1816.88299859791 -0.198523707560 -1817.19786273787 -0.314864139954 -1817.21813791334 -0.020275175475 -1817.23733477823 -0.019196864886 -1817.23823539249 -0.000900614267 -1817.23834246978 -0.000107077282 -1817.23835394515 -0.000011475372 -1817.23835465622 -0.000000711073 -1817.23835477218 -0.000000115956 -1817.23835477669 -0.000000004513 -1817.23835477810 -0.000000001411 -1817.23835477841 -0.000000000307 -1817.23835477841 0.000000000000 -1817.23835477842 -0.000000000010 -1817.23835477844 -0.000000000020 -1817.23835478 16 1.812064628956e+03 -8.723796309402e+03 2.870869379704e+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. 1.64869516e+00 1.78431426e-01 -3.10923101e-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 -0.006221310 0.001272592 0.013268272 0.006272986 -0.013049531 -0.001365113 -0.006843135 -0.000707873 0.013719845 0.009060569 0.002574017 -0.011325187 -0.008903714 -0.003699388 0.007399446 -0.006801352 0.014667509 -0.009923790 0.014792552 -0.004851294 -0.000147408 0.009251542 -0.003942805 0.004603758 -0.009461763 0.003612586 -0.006488205 -0.009074737 0.007165093 -0.005399681 0.000190785 -0.002204084 -0.003921764 -0.004720522 0.003702616 0.006825156 -0.000026990 -0.000279644 -0.001558833 0.000703418 -0.003280366 0.000247128 0.002114772 -0.001327304 -0.003680318 0.001247067 0.002620239 -0.004514709 -0.002851237 0.000672587 0.002525725 -0.000310446 -0.003734696 0.003654764 0.002319390 0.000344757 -0.004982533 -0.001724189 -0.012318241 0.012028624 -0.002806757 0.005671672 0.000624877 0.013056980 0.007442035 -0.010473012 0.000862133 -0.000343945 0.000797615 0.000712402 -0.000867216 -0.000310558 0.001130048 0.000455070 0.001400660 0.001950518 0.000743696 0.000512048 -0.001064485 0.000860306 -0.000918605 -0.000672092 -0.001412935 -0.000623876 -0.001257416 -0.000576777 -0.001922254 0.001817593 0.000787453 0.001231181 -0.000558305 -0.001681276 -0.001169525 -0.001205511 0.001834028 0.000235033 0.000925769 0.001455933 0.000930203 -0.001258424 0.000752324 -0.001705176 -0.000887818 -0.001718345 0.001234021 -0.000039173 -0.000322334 0.000352393 0.000696737 -0.000763376 -0.000648540 -0.000706346 0.000086666 -0.000166178 0.000290461 0.000360253 -0.000345484 0.014792552 0.005086614 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1817.24269036634 -1817.24269159732 -0.000001230982 -1817.24269159527 0.000000002051 -1817.24269161194 -0.000000016671 -1817.24269161309 -0.000000001151 -1817.24269161355 -0.000000000461 -1817.24269161340 0.000000000151 -1817.24269161342 -0.000000000020 -1817.24269161 8 1.811395670168e+03 -8.710025178353e+03 2.864436318980e+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) PT207687.300S Mon Sep 6 19:12:55 2021 1.76124762e+00 1.23724839e-01 -3.58956982e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1817.2426916 9.797E-9 4.483E-6 -4.181076,-1.1052478,5.2863239,-4.8511225,0.9263928,-0.3913557 C01 [X(C15H17Cl2N3O2)] -1.7404528 0.1880212 -0.4261726 0.000000348 -0.000003070 0.000001210 -0.000001582 0.000002485 0.000001435 -0.000000886 0.000002547 -0.000000611 -0.000007679 0.000014205 -0.000014426 -0.000000721 0.000012598 -0.000001451 -0.000008647 0.000010546 -0.000002985 0.000003942 -0.000006622 0.000003342 0.000001260 -0.000012423 0.000015605 -0.000000800 -0.000002276 0.000006046 0.000009046 0.000002742 -0.000004892 -0.000000950 -0.000000564 -0.000004706 -0.000005591 0.000000075 -0.000006010 0.000004106 0.000000517 -0.000008659 0.000000456 -0.000002158 0.000001838 -0.000000731 -0.000007442 0.000011233 -0.000000032 0.000003298 0.000002087 -0.000000656 0.000000621 0.000000685 -0.000003838 0.000008165 -0.000000543 -0.000000403 -0.000000245 0.000001675 0.000006425 -0.000011889 0.000004926 0.000005080 -0.000008779 -0.000003877 0.000000289 -0.000005092 -0.000000844 0.000001078 0.000000915 -0.000000801 -0.000000903 -0.000001753 -0.000000521 -0.000000488 0.000000428 -0.000000289 0.000001512 0.000000368 0.000000852 0.000000197 0.000000706 0.000000519 0.000001271 -0.000000050 -0.000001259 -0.000000880 -0.000000378 -0.000001278 -0.000000056 0.000000834 -0.000000680 -0.000000020 -0.000000254 -0.000000902 -0.000000296 -0.000000585 0.000000761 0.000000460 0.000000603 -0.000000437 -0.000000639 0.000000489 -0.000000969 -0.000000252 -0.000000705 -0.000000589 -0.000000154 -0.000001296 0.000001093 0.000000902 -0.000000427 0.000000088 0.000000599 0.000003288 0.000001728 -0.000000765 0.000000576 0.000001606 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 CONF60 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 CONF60 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/CONF60/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.764 1.7543 1.4199 1.4417 1.4207 1.4313 1.3586 1.448 1.3536 1.3225 1.3193 1.3631 1.5477 1.5337 1.5265 1.5303 1.0909 1.0906 1.0959 1.5342 1.0947 1.0975 1.0884 1.0891 1.3998 1.3985 1.5319 1.0932 1.095 1.393 1.3893 1.0811 1.0934 1.0954 1.093 1.3889 1.081 1.3897 1.0819 1.0793 1.0792 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 108.0534 108.3292 121.8327 109.4523 128.481 102.4471 102.6557 106.7381 105.9034 112.7768 110.3469 108.6083 112.3137 100.7249 112.13 105.9563 113.8444 112.2322 111.2468 102.7497 107.9604 110.3566 114.1009 111.7061 109.688 114.0383 108.666 107.5342 109.4314 110.045 106.8647 113.3225 108.5035 108.9137 108.7252 108.0046 109.3155 123.5533 119.1947 117.2117 114.0967 108.7546 108.2042 109.4113 109.5095 106.5905 122.242 115.9248 121.826 122.155 118.0814 119.7636 111.5719 111.303 110.9021 107.9711 107.2275 107.6752 118.9706 120.2894 120.7392 118.8361 120.8043 120.3593 110.3791 122.7553 126.8655 119.1261 119.8976 120.9755 115.0626 121.6553 123.2798 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 17.0311 134.6265 -102.1565 -32.4638 88.9481 -149.5076 7.3711 -107.2558 129.2301 -26.9998 -147.8945 92.2363 -175.4034 -0.5195 80.7912 -158.3491 -39.4428 -93.0426 27.8171 146.7235 0.5906 -179.3748 175.0367 -4.9287 0.3011 -179.1676 -0.3747 179.5889 0.0375 179.4965 169.1089 48.3745 -70.1418 -75.7373 163.5282 45.012 45.5999 -75.1345 166.3493 -49.7238 132.6551 -167.8204 14.5585 69.8518 -107.7693 35.6493 152.237 -82.6416 -84.5426 32.0451 157.1665 147.9632 -95.4491 29.6723 51.2372 -71.1185 173.5486 164.7765 42.4209 -72.9121 -67.2218 170.4226 55.0896 61.169 -61.2665 -176.6764 -176.8959 60.6686 -54.7414 -59.7546 177.8098 62.3999 -0.5258 -179.5159 177.139 -1.8511 179.1355 -0.8817 1.3647 -178.6525 -65.191 55.4914 175.3437 56.8846 177.5669 -62.5808 173.3737 -65.944 53.9083 -178.0206 1.6413 1.0296 -179.3084 -0.0655 -179.866 179.952 0.1515 -179.9882 0.3528 0.3514 -179.3076 179.5207 -0.823 -0.6779 178.9784 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00082 0.00168 0.00262 0.00291 0.00367 0.00458 0.00726 0.00954 0.00988 0.01247 0.01729 0.01790 0.02093 0.02312 0.02412 0.02482 0.02668 0.03008 0.03430 0.03544 0.03681 0.03721 0.03849 0.04007 0.04063 0.04198 0.04462 0.04587 0.04667 0.04940 0.05106 0.05774 0.05878 0.06011 0.06581 0.07161 0.07227 0.07374 0.08190 0.08966 0.09170 0.09708 0.10699 0.10866 0.11190 0.11335 0.11625 0.11720 0.11787 0.11943 0.12130 0.12268 0.13477 0.14093 0.14177 0.15645 0.15974 0.16116 0.17233 0.18369 0.19356 0.20137 0.20327 0.20929 0.21693 0.22339 0.22837 0.23305 0.23834 0.24329 0.25540 0.25606 0.25945 0.26300 0.27489 0.27746 0.28729 0.29156 0.30549 0.31440 0.32042 0.32305 0.32678 0.32834 0.33044 0.33189 0.33452 0.33852 0.33934 0.34117 0.34203 0.34386 0.34493 0.34936 0.36157 0.36402 0.36456 0.36692 0.36889 0.37000 0.37974 0.38796 0.41150 0.42921 0.45288 0.45949 0.46443 0.50527 0.50894 0.54267 0.60164 Angle between quadratic step and forces= 73.03 degrees. 1 2 0.00016773 0.00000002 0.00000001 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 3.33344 3.31512 2.68324 2.72438 2.68469 2.70477 2.56730 2.73637 2.55785 2.49910 2.49317 2.57590 2.92480 2.89827 2.88463 2.89185 2.06152 2.06095 2.07101 2.89921 2.06877 2.07394 2.05669 2.05812 2.64515 2.64280 2.89495 2.06579 2.06924 2.63232 2.62531 2.04294 2.06615 2.06996 2.06551 2.62458 2.04275 2.62621 2.04446 2.03965 2.03947 1.88589 1.89070 2.12638 1.91030 2.24242 1.78804 1.79168 1.86293 1.84836 1.96833 1.92592 1.89557 1.96024 1.75798 1.95704 1.84929 1.98696 1.95882 1.94162 1.79332 1.88427 1.92609 1.99144 1.94964 1.91442 1.99034 1.89658 1.87683 1.90994 1.92065 1.86514 1.97785 1.89374 1.90090 1.89761 1.88504 1.90792 2.15641 2.08034 2.04573 1.99136 1.89813 1.88852 1.90959 1.91130 1.86036 2.13353 2.02327 2.12627 2.13201 2.06091 2.09027 1.94730 1.94260 1.93561 1.88445 1.87147 1.87929 2.07643 2.09945 2.10730 2.07408 2.10843 2.10067 1.92648 2.14248 2.21422 2.07914 2.09261 2.11142 2.00822 2.12329 2.15164 0.29725 2.34968 -1.78297 -0.56660 1.55244 -2.60940 0.12865 -1.87197 2.25549 -0.47123 -2.58125 1.60983 -3.06137 -0.00907 1.41007 -2.76371 -0.68841 -1.62390 0.48550 2.56081 0.01031 -3.13068 3.05497 -0.08602 0.00525 -3.12706 -0.00654 3.13442 0.00066 3.13281 2.95151 0.84429 -1.22420 -1.32187 2.85411 0.78561 0.79587 -1.31134 2.90334 -0.86784 2.31527 -2.92902 0.25409 1.21914 -1.88093 0.62220 2.65704 -1.44237 -1.47555 0.55929 2.74307 2.58244 -1.66590 0.51788 0.89426 -1.24125 3.02899 2.87589 0.74038 -1.27256 -1.17324 2.97444 0.96150 1.06760 -1.06930 -3.08359 -3.08742 1.05887 -0.95542 -1.04292 3.10337 1.08908 -0.00918 -3.13314 3.09166 -0.03231 3.12650 -0.01539 0.02382 -3.11808 -1.13780 0.96851 3.06032 0.99282 3.09913 -1.09224 3.02594 -1.15094 0.94088 -3.10705 0.02865 0.01797 -3.12952 -0.00114 -3.13925 3.14075 0.00264 -3.14139 0.00616 0.00613 -3.12951 3.13323 -0.01436 -0.01183 3.12376 0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 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0.00000 0.00000 0.00003 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00003 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00003 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00004 0.00001 0.00002 0.00002 0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00001 -0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00002 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00007 0.00002 0.00005 0.00000 -0.00001 0.00001 -0.00012 -0.00008 -0.00009 0.00013 0.00016 0.00014 0.00034 -0.00001 -0.00008 -0.00010 -0.00008 0.00034 0.00032 0.00034 0.00002 -0.00007 -0.00036 -0.00045 0.00000 0.00005 -0.00002 0.00007 0.00001 -0.00004 -0.00005 -0.00003 -0.00004 -0.00009 -0.00007 -0.00008 -0.00009 -0.00007 -0.00008 0.00006 0.00007 0.00005 0.00006 0.00008 0.00009 -0.00007 -0.00007 -0.00009 -0.00009 -0.00008 -0.00011 -0.00007 -0.00006 -0.00009 -0.00003 -0.00003 -0.00003 -0.00002 -0.00001 -0.00002 -0.00004 -0.00003 -0.00004 -0.00012 -0.00011 -0.00011 -0.00013 -0.00012 -0.00012 -0.00011 -0.00010 -0.00010 -0.00004 -0.00002 -0.00005 -0.00004 0.00001 -0.00001 0.00002 0.00001 -0.00006 -0.00006 -0.00006 -0.00007 -0.00007 -0.00007 -0.00006 -0.00006 -0.00006 0.00004 0.00003 0.00003 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00008 -0.00003 0.00000 0.00000 0.00003 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00003 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00003 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00004 0.00001 0.00002 0.00002 0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00001 -0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00002 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00007 0.00002 0.00005 0.00000 -0.00001 0.00001 -0.00012 -0.00008 -0.00009 0.00013 0.00016 0.00014 0.00034 -0.00001 -0.00008 -0.00010 -0.00008 0.00034 0.00032 0.00034 0.00002 -0.00007 -0.00036 -0.00045 0.00000 0.00005 -0.00002 0.00007 0.00001 -0.00004 -0.00005 -0.00003 -0.00004 -0.00009 -0.00007 -0.00008 -0.00009 -0.00007 -0.00008 0.00006 0.00007 0.00005 0.00006 0.00008 0.00009 -0.00007 -0.00007 -0.00009 -0.00009 -0.00008 -0.00011 -0.00007 -0.00006 -0.00009 -0.00003 -0.00003 -0.00003 -0.00002 -0.00001 -0.00002 -0.00004 -0.00003 -0.00004 -0.00012 -0.00011 -0.00011 -0.00013 -0.00012 -0.00012 -0.00011 -0.00010 -0.00010 -0.00004 -0.00002 -0.00005 -0.00004 0.00001 -0.00001 0.00002 0.00001 -0.00006 -0.00006 -0.00006 -0.00007 -0.00007 -0.00007 -0.00006 -0.00006 -0.00006 0.00004 0.00003 0.00003 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00002 3.33343 3.31510 2.68322 2.72437 2.68477 2.70474 2.56730 2.73637 2.55788 2.49911 2.49316 2.57591 2.92480 2.89828 2.88466 2.89185 2.06152 2.06095 2.07101 2.89922 2.06877 2.07394 2.05669 2.05812 2.64518 2.64279 2.89496 2.06579 2.06924 2.63231 2.62532 2.04294 2.06615 2.06996 2.06551 2.62460 2.04276 2.62620 2.04447 2.03965 2.03947 1.88590 1.89072 2.12638 1.91031 2.24238 1.78803 1.79168 1.86292 1.84835 1.96835 1.92588 1.89558 1.96027 1.75800 1.95705 1.84929 1.98694 1.95881 1.94163 1.79334 1.88428 1.92609 1.99140 1.94964 1.91442 1.99035 1.89657 1.87681 1.90994 1.92065 1.86516 1.97786 1.89373 1.90092 1.89761 1.88502 1.90793 2.15641 2.08033 2.04573 1.99136 1.89812 1.88851 1.90958 1.91131 1.86036 2.13354 2.02327 2.12625 2.13201 2.06091 2.09027 1.94729 1.94261 1.93560 1.88445 1.87148 1.87929 2.07645 2.09944 2.10728 2.07409 2.10843 2.10066 1.92648 2.14248 2.21423 2.07914 2.09262 2.11140 2.00823 2.12328 2.15163 0.29732 2.34969 -1.78292 -0.56660 1.55243 -2.60939 0.12853 -1.87205 2.25540 -0.47111 -2.58109 1.60997 -3.06103 -0.00908 1.40999 -2.76381 -0.68849 -1.62356 0.48582 2.56115 0.01033 -3.13075 3.05461 -0.08647 0.00526 -3.12702 -0.00656 3.13449 0.00066 3.13277 2.95146 0.84426 -1.22424 -1.32196 2.85403 0.78553 0.79578 -1.31142 2.90326 -0.86779 2.31534 -2.92897 0.25416 1.21922 -1.88084 0.62212 2.65697 -1.44246 -1.47564 0.55921 2.74296 2.58237 -1.66596 0.51779 0.89423 -1.24128 3.02896 2.87588 0.74038 -1.27257 -1.17328 2.97440 0.96145 1.06748 -1.06941 -3.08369 -3.08754 1.05875 -0.95554 -1.04302 3.10327 1.08898 -0.00922 -3.13317 3.09160 -0.03235 3.12651 -0.01540 0.02384 -3.11807 -1.13786 0.96844 3.06026 0.99275 3.09905 -1.09231 3.02588 -1.15100 0.94081 -3.10701 0.02868 0.01800 -3.12951 -0.00113 -3.13925 3.14078 0.00267 -3.14139 0.00616 0.00614 -3.12949 3.13321 -0.01439 -0.01185 3.12374 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.000939 0.000168 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.251811e-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 1.764 1.7543 1.4199 1.4417 1.4207 1.4313 1.3586 1.448 1.3536 1.3225 1.3193 1.3631 1.5477 1.5337 1.5265 1.5303 1.0909 1.0906 1.0959 1.5342 1.0947 1.0975 1.0884 1.0891 1.3998 1.3985 1.5319 1.0932 1.095 1.393 1.3893 1.0811 1.0934 1.0954 1.093 1.3889 1.081 1.3897 1.0819 1.0793 1.0792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 108.0534 108.3292 121.8327 109.4523 128.481 102.4471 102.6557 106.7381 105.9034 112.7768 110.3469 108.6083 112.3137 100.7249 112.13 105.9563 113.8444 112.2322 111.2468 102.7497 107.9604 110.3566 114.1009 111.7061 109.688 114.0383 108.666 107.5342 109.4314 110.045 106.8647 113.3225 108.5035 108.9137 108.7252 108.0046 109.3155 123.5533 119.1947 117.2117 114.0967 108.7546 108.2042 109.4113 109.5095 106.5905 122.242 115.9248 121.826 122.155 118.0814 119.7636 111.5719 111.303 110.9021 107.9711 107.2275 107.6752 118.9706 120.2894 120.7392 118.8361 120.8043 120.3593 110.3791 122.7553 126.8655 119.1261 119.8976 120.9755 115.0626 121.6553 123.2798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 17.0311 134.6265 -102.1565 -32.4638 88.9481 -149.5076 7.3711 -107.2558 129.2301 -26.9998 -147.8945 92.2363 -175.4034 -0.5195 80.7912 -158.3491 -39.4428 -93.0426 27.8171 146.7235 0.5906 -179.3748 175.0367 -4.9287 0.3011 -179.1676 -0.3747 179.5889 0.0375 179.4965 169.1089 48.3745 -70.1418 -75.7373 163.5282 45.012 45.5999 -75.1345 166.3493 -49.7238 132.6551 -167.8204 14.5585 69.8518 -107.7693 35.6493 152.237 -82.6416 -84.5426 32.0451 157.1665 147.9632 -95.4491 29.6723 51.2372 -71.1185 173.5486 164.7765 42.4209 -72.9121 -67.2218 170.4226 55.0896 61.169 -61.2665 -176.6764 -176.8959 60.6686 -54.7414 -59.7546 177.8098 62.3999 -0.5258 -179.5159 177.139 -1.8511 179.1355 -0.8817 1.3647 -178.6525 -65.191 55.4914 175.3437 56.8846 177.5669 -62.5808 173.3737 -65.944 53.9083 -178.0206 1.6413 1.0296 -179.3084 -0.0655 -179.866 179.952 0.1515 -179.9882 0.3528 0.3514 -179.3076 179.5207 -0.823 -0.6779 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2217.0014684822 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 -0.0509708912 0.000000 5.380688 0.000000 3.049564 6.797344 0.000000 4.580435 6.650568 2.279559 0.000000 4.093801 6.510756 3.674191 3.083487 0.000000 5.379479 7.080541 4.517875 3.236193 1.358556 0.000000 5.260832 6.178800 5.676288 4.890213 2.194644 2.265883 0.000000 3.195713 6.091100 1.419911 1.420677 2.503368 3.246661 4.416226 0.000000 4.320380 7.398643 1.441679 2.311522 4.713574 5.269218 6.716313 2.315894 0.000000 5.192933 7.704750 2.286407 1.431302 4.273405 4.442445 6.236701 2.312115 1.526482 0.000000 4.573109 6.760105 2.466262 3.097218 5.624112 6.183138 7.387682 3.131206 1.530299 2.561370 0.000000 3.419868 6.831662 2.369815 2.437807 1.448025 2.453088 3.601898 1.547738 3.494101 3.305248 4.576724 0.000000 2.775878 4.558260 2.460599 2.400229 2.906751 3.703288 4.167526 1.533697 3.278518 3.468022 3.432955 2.559345 0.000000 4.077801 6.547816 2.946973 4.279876 6.263070 7.063541 7.928160 3.847460 2.570660 3.920920 1.534195 5.175398 3.832896 0.000000 1.763982 4.009998 3.043516 3.723641 3.593893 4.645301 4.536054 2.585472 4.070488 4.630700 4.053677 3.262101 1.399755 3.909429 0.000000 4.044984 4.013106 3.608159 2.691822 3.455180 3.816953 4.220296 2.529924 4.049994 3.886492 3.931867 3.530897 1.398508 4.540919 2.388608 0.000000 4.711543 7.922803 3.548251 5.258642 7.144512 8.010393 8.966872 4.776136 3.125555 4.611538 2.572889 5.882957 5.058871 1.531943 5.035385 5.939040 0.000000 2.683373 2.716302 4.376325 4.826032 4.579458 5.515509 4.964501 3.866805 5.256733 5.793395 4.940336 4.534278 2.440513 4.634242 1.392966 2.774762 5.854054 0.000000 4.540211 2.727507 4.791557 4.072098 4.463299 4.822199 4.665292 3.828047 5.242970 5.210876 4.845174 4.729216 2.440063 5.190948 2.778962 1.389255 6.662064 2.418075 0.000000 4.029545 5.939669 4.553167 4.194121 1.353555 2.214172 1.319327 3.424944 5.721837 5.458560 6.446037 2.523510 3.274820 6.869608 3.529844 3.727868 7.812811 4.200826 4.362853 0.000000 3.986758 1.754286 5.085354 4.948920 4.935967 5.579329 5.017227 4.336854 5.738065 6.019215 5.270483 5.127792 2.804030 5.213916 2.396548 2.392434 6.606410 1.388868 1.389728 4.567330 0.000000 5.895065 6.852452 5.585429 4.345898 2.090235 1.322467 1.363108 4.254361 6.415044 5.649731 7.184758 3.484771 4.314061 7.970512 5.056282 4.210646 9.010151 5.652986 4.892765 2.094448 5.571336 0.000000 4.821603 8.370432 2.033034 3.231740 5.422422 6.007300 7.520335 3.181571 1.090909 2.186404 2.177578 4.081467 4.255939 2.898157 4.902743 5.122177 2.882992 6.125263 6.306486 6.467947 6.723126 7.212380 0.000000 6.052571 7.935983 3.242119 2.049572 5.083865 5.061797 6.889348 3.188855 2.208889 1.090607 2.701561 4.280711 4.075210 4.217136 5.294878 4.171864 4.979309 6.314299 5.397007 6.240548 6.341608 6.203402 2.808554 0.000000 5.692450 8.627373 2.741204 2.083510 4.369943 4.447158 6.428226 2.843773 2.183725 1.095931 3.482475 3.360185 4.228129 4.741904 5.352547 4.745263 5.182837 6.602378 6.113420 5.662381 6.909786 5.740721 2.401397 1.787689 0.000000 4.599158 5.935376 2.799532 2.773674 5.305814 5.761044 6.857635 2.954716 2.147707 2.669438 1.094747 4.497782 2.900426 2.160956 3.668096 3.064983 3.503507 4.390691 3.901056 6.043445 4.474711 6.646059 3.060947 2.653683 3.738359 0.000000 5.651704 7.592072 3.381634 3.732592 6.516208 6.942904 8.307621 4.054192 2.135007 2.885563 1.097483 5.465322 4.447049 2.170821 5.133903 4.778722 2.827817 5.961328 5.660463 7.419119 6.181058 7.989370 2.449865 2.675050 3.712718 1.760699 0.000000 2.757491 6.923178 2.506793 3.344761 2.069202 3.303315 3.939018 2.159062 3.858181 4.042455 4.898086 1.088354 2.910810 5.191354 3.141357 4.107213 5.739444 4.423157 5.158299 2.683344 5.274703 4.139815 4.295594 5.076047 4.085827 4.949777 5.853486 0.000000 4.322901 7.855442 2.673061 2.559868 2.074930 2.625907 4.231419 2.150281 3.525120 3.095256 4.840766 1.089113 3.467958 5.602333 4.283526 4.332135 6.143002 5.585167 5.618454 3.316132 6.135711 3.837996 3.918745 4.087111 2.798552 4.893850 5.583605 1.776184 0.000000 3.034815 5.839054 2.626999 4.166771 5.640957 6.576979 7.191958 3.411029 2.815850 4.129848 2.151099 4.623529 3.176699 1.093170 2.967595 4.062575 2.157549 3.704563 4.644376 6.091373 4.472873 7.388372 3.280763 4.615720 4.932287 2.480369 3.063207 4.502661 5.214205 0.000000 4.737160 6.307893 3.937410 4.974329 7.021383 7.772020 8.523742 4.649299 3.490848 4.685252 2.145321 6.054413 4.360721 1.094993 4.359476 4.819278 2.160159 4.788416 5.223911 7.538525 5.192339 8.594314 3.877783 4.787709 5.595757 2.434689 2.494947 6.108845 6.546582 1.754308 0.000000 4.905049 4.869597 3.842056 2.266191 3.537754 3.534083 4.386533 2.683333 4.021972 3.472301 4.019159 3.662661 2.132589 4.946848 3.364974 1.081080 6.311737 3.855806 2.142409 4.065877 3.374618 4.035022 5.097265 3.579420 4.293179 3.119565 4.698816 4.462241 4.244436 4.665000 5.248635 0.000000 4.417166 8.315701 3.093675 5.049196 6.699449 7.607751 8.627800 4.463043 2.869573 4.365031 2.890579 5.347806 5.002099 2.184936 5.004134 6.051410 1.093358 6.006903 6.917920 7.422048 6.880597 8.660837 2.386796 4.921691 4.741958 3.881370 3.262621 5.116542 5.504344 2.495747 3.077701 6.401674 0.000000 5.755778 8.696139 4.215177 5.662356 7.862468 8.611983 9.747135 5.424441 3.444314 4.793067 2.813890 6.583249 5.813276 2.183110 5.955983 6.565048 1.095374 6.768136 7.322216 8.634855 7.396929 9.672046 3.045157 4.972087 5.318686 3.801095 2.626679 6.550744 6.719863 3.076653 2.552984 6.799252 1.770398 0.000000 4.865366 8.021122 4.349982 6.176356 7.815914 8.777655 9.532268 5.547618 4.139771 5.643928 3.514029 6.591095 5.644667 2.176312 5.364057 6.551125 1.093020 6.019088 7.115713 8.347606 6.858640 9.705605 3.921323 6.032807 6.223827 4.320170 3.802382 6.312114 6.941797 2.521558 2.469681 7.050090 1.760113 1.766796 0.000000 2.787186 2.859643 5.067413 5.804008 5.348739 6.380871 5.606213 4.735264 6.012978 6.700684 5.662262 5.275494 3.415918 5.097177 2.151229 3.855723 6.167795 1.080978 3.399221 4.819457 2.152261 6.451278 6.786299 7.264906 7.478770 5.225423 6.682855 4.972592 6.335999 4.099506 5.196192 4.936748 6.326154 7.143527 6.147330 0.000000 5.621524 2.871691 5.700896 4.672577 5.173215 5.292469 5.127908 4.683902 5.998450 5.796558 5.521413 5.574540 3.418916 5.980321 3.860782 2.154045 7.489189 3.397358 1.081884 5.068108 2.149800 5.232826 7.081782 5.813297 6.707055 4.490089 6.208612 6.104676 6.392222 5.549067 5.900021 2.479987 7.811468 8.062205 7.965502 4.292217 0.000000 3.342763 5.656599 4.572564 4.705051 2.139620 3.240721 2.148074 3.664865 5.874383 5.886695 6.513645 2.848879 3.329151 6.693338 3.143107 4.005374 7.570716 3.732672 4.484609 1.079338 4.358448 3.153405 6.570974 6.730002 6.146461 6.180290 7.552182 2.602546 3.764344 5.801448 7.350026 4.578279 7.177372 8.480068 7.979372 4.150888 5.309377 0.000000 6.948537 7.419677 6.515245 5.037959 3.130627 2.100417 2.153443 5.161262 7.224618 6.308990 7.964452 4.472751 5.208741 8.844823 6.015742 4.896109 9.924689 6.517228 5.478249 3.135460 6.267065 1.079240 8.033396 6.737820 6.367022 7.365454 8.699179 5.185842 4.703681 8.317243 9.425846 4.566941 9.604241 10.535181 10.654751 7.335075 5.627460 4.165700 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2640849 0.2294524 0.1588384 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 2.30D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.59D-07 NBFU= 599 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 619 618 618 619 619 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24269161354 -1817.24269161 1 1.811395669817e+03 -8.710025174988e+03 2.864436315966e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12043 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 80.81% of shell-pairs survive, threshold= 0.20 IRatSp=81. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 4.54D-14 1.00D-09 XBig12= 2.01D+02 4.43D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.54D-14 1.00D-09 XBig12= 5.37D+01 1.06D+00. 117 vectors produced by pass 2 Test12= 4.54D-14 1.00D-09 XBig12= 5.42D-01 5.08D-02. 117 vectors produced by pass 3 Test12= 4.54D-14 1.00D-09 XBig12= 3.28D-03 4.15D-03. 117 vectors produced by pass 4 Test12= 4.54D-14 1.00D-09 XBig12= 7.83D-06 2.21D-04. 109 vectors produced by pass 5 Test12= 4.54D-14 1.00D-09 XBig12= 1.34D-08 6.91D-06. 47 vectors produced by pass 6 Test12= 4.54D-14 1.00D-09 XBig12= 1.77D-11 2.83D-07. 3 vectors produced by pass 7 Test12= 4.54D-14 1.00D-09 XBig12= 2.42D-14 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 744 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.118 -21.072 223.212 12.774 9.609 198.171 327.778 -48.372 323.349 28.997 24.204 344.257 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT129152.200S Mon Sep 6 21:28:01 2021 1.76124744e+00 1.23724358e-01 -3.58957706e-01 2.35118471e+02 -2.10719401e+01 2.23211647e+02 1.27742858e+01 9.60892628e+00 1.98171201e+02 -2.8083 -1.0051 0.0006 0.0010 0.0020 3.9304 13.8592 25.7701 39.7573 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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0.000004143 0.000000534 -0.000008712 0.000000443 -0.000002161 0.000001838 -0.000000754 -0.000007434 0.000011287 -0.000000030 0.000003277 0.000002090 -0.000000652 0.000000617 0.000000681 -0.000003845 0.000008148 -0.000000548 -0.000000430 -0.000000212 0.000001685 0.000006441 -0.000011881 0.000004908 0.000005099 -0.000008802 -0.000003903 0.000000297 -0.000005111 -0.000000823 0.000001075 0.000000916 -0.000000799 -0.000000908 -0.000001752 -0.000000525 -0.000000492 0.000000435 -0.000000287 0.000001515 0.000000368 0.000000850 0.000000197 0.000000707 0.000000518 0.000001267 -0.000000053 -0.000001249 -0.000000883 -0.000000370 -0.000001278 -0.000000055 0.000000835 -0.000000680 -0.000000019 -0.000000249 -0.000000900 -0.000000297 -0.000000598 0.000000776 0.000000460 0.000000603 -0.000000437 -0.000000638 0.000000489 -0.000000968 -0.000000251 -0.000000702 -0.000000591 -0.000000155 -0.000001306 0.000001107 0.000000898 -0.000000428 0.000000095 0.000000592 0.000003275 0.000001747 -0.000000768 0.000000577 0.000001604 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 6-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/CONF60/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 CONF60 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 2217.0014684822 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 -0.0509708912 0.000000 5.380688 0.000000 3.049564 6.797344 0.000000 4.580435 6.650568 2.279559 0.000000 4.093801 6.510756 3.674191 3.083487 0.000000 5.379479 7.080541 4.517875 3.236193 1.358556 0.000000 5.260832 6.178800 5.676288 4.890213 2.194644 2.265883 0.000000 3.195713 6.091100 1.419911 1.420677 2.503368 3.246661 4.416226 0.000000 4.320380 7.398643 1.441679 2.311522 4.713574 5.269218 6.716313 2.315894 0.000000 5.192933 7.704750 2.286407 1.431302 4.273405 4.442445 6.236701 2.312115 1.526482 0.000000 4.573109 6.760105 2.466262 3.097218 5.624112 6.183138 7.387682 3.131206 1.530299 2.561370 0.000000 3.419868 6.831662 2.369815 2.437807 1.448025 2.453088 3.601898 1.547738 3.494101 3.305248 4.576724 0.000000 2.775878 4.558260 2.460599 2.400229 2.906751 3.703288 4.167526 1.533697 3.278518 3.468022 3.432955 2.559345 0.000000 4.077801 6.547816 2.946973 4.279876 6.263070 7.063541 7.928160 3.847460 2.570660 3.920920 1.534195 5.175398 3.832896 0.000000 1.763982 4.009998 3.043516 3.723641 3.593893 4.645301 4.536054 2.585472 4.070488 4.630700 4.053677 3.262101 1.399755 3.909429 0.000000 4.044984 4.013106 3.608159 2.691822 3.455180 3.816953 4.220296 2.529924 4.049994 3.886492 3.931867 3.530897 1.398508 4.540919 2.388608 0.000000 4.711543 7.922803 3.548251 5.258642 7.144512 8.010393 8.966872 4.776136 3.125555 4.611538 2.572889 5.882957 5.058871 1.531943 5.035385 5.939040 0.000000 2.683373 2.716302 4.376325 4.826032 4.579458 5.515509 4.964501 3.866805 5.256733 5.793395 4.940336 4.534278 2.440513 4.634242 1.392966 2.774762 5.854054 0.000000 4.540211 2.727507 4.791557 4.072098 4.463299 4.822199 4.665292 3.828047 5.242970 5.210876 4.845174 4.729216 2.440063 5.190948 2.778962 1.389255 6.662064 2.418075 0.000000 4.029545 5.939669 4.553167 4.194121 1.353555 2.214172 1.319327 3.424944 5.721837 5.458560 6.446037 2.523510 3.274820 6.869608 3.529844 3.727868 7.812811 4.200826 4.362853 0.000000 3.986758 1.754286 5.085354 4.948920 4.935967 5.579329 5.017227 4.336854 5.738065 6.019215 5.270483 5.127792 2.804030 5.213916 2.396548 2.392434 6.606410 1.388868 1.389728 4.567330 0.000000 5.895065 6.852452 5.585429 4.345898 2.090235 1.322467 1.363108 4.254361 6.415044 5.649731 7.184758 3.484771 4.314061 7.970512 5.056282 4.210646 9.010151 5.652986 4.892765 2.094448 5.571336 0.000000 4.821603 8.370432 2.033034 3.231740 5.422422 6.007300 7.520335 3.181571 1.090909 2.186404 2.177578 4.081467 4.255939 2.898157 4.902743 5.122177 2.882992 6.125263 6.306486 6.467947 6.723126 7.212380 0.000000 6.052571 7.935983 3.242119 2.049572 5.083865 5.061797 6.889348 3.188855 2.208889 1.090607 2.701561 4.280711 4.075210 4.217136 5.294878 4.171864 4.979309 6.314299 5.397007 6.240548 6.341608 6.203402 2.808554 0.000000 5.692450 8.627373 2.741204 2.083510 4.369943 4.447158 6.428226 2.843773 2.183725 1.095931 3.482475 3.360185 4.228129 4.741904 5.352547 4.745263 5.182837 6.602378 6.113420 5.662381 6.909786 5.740721 2.401397 1.787689 0.000000 4.599158 5.935376 2.799532 2.773674 5.305814 5.761044 6.857635 2.954716 2.147707 2.669438 1.094747 4.497782 2.900426 2.160956 3.668096 3.064983 3.503507 4.390691 3.901056 6.043445 4.474711 6.646059 3.060947 2.653683 3.738359 0.000000 5.651704 7.592072 3.381634 3.732592 6.516208 6.942904 8.307621 4.054192 2.135007 2.885563 1.097483 5.465322 4.447049 2.170821 5.133903 4.778722 2.827817 5.961328 5.660463 7.419119 6.181058 7.989370 2.449865 2.675050 3.712718 1.760699 0.000000 2.757491 6.923178 2.506793 3.344761 2.069202 3.303315 3.939018 2.159062 3.858181 4.042455 4.898086 1.088354 2.910810 5.191354 3.141357 4.107213 5.739444 4.423157 5.158299 2.683344 5.274703 4.139815 4.295594 5.076047 4.085827 4.949777 5.853486 0.000000 4.322901 7.855442 2.673061 2.559868 2.074930 2.625907 4.231419 2.150281 3.525120 3.095256 4.840766 1.089113 3.467958 5.602333 4.283526 4.332135 6.143002 5.585167 5.618454 3.316132 6.135711 3.837996 3.918745 4.087111 2.798552 4.893850 5.583605 1.776184 0.000000 3.034815 5.839054 2.626999 4.166771 5.640957 6.576979 7.191958 3.411029 2.815850 4.129848 2.151099 4.623529 3.176699 1.093170 2.967595 4.062575 2.157549 3.704563 4.644376 6.091373 4.472873 7.388372 3.280763 4.615720 4.932287 2.480369 3.063207 4.502661 5.214205 0.000000 4.737160 6.307893 3.937410 4.974329 7.021383 7.772020 8.523742 4.649299 3.490848 4.685252 2.145321 6.054413 4.360721 1.094993 4.359476 4.819278 2.160159 4.788416 5.223911 7.538525 5.192339 8.594314 3.877783 4.787709 5.595757 2.434689 2.494947 6.108845 6.546582 1.754308 0.000000 4.905049 4.869597 3.842056 2.266191 3.537754 3.534083 4.386533 2.683333 4.021972 3.472301 4.019159 3.662661 2.132589 4.946848 3.364974 1.081080 6.311737 3.855806 2.142409 4.065877 3.374618 4.035022 5.097265 3.579420 4.293179 3.119565 4.698816 4.462241 4.244436 4.665000 5.248635 0.000000 4.417166 8.315701 3.093675 5.049196 6.699449 7.607751 8.627800 4.463043 2.869573 4.365031 2.890579 5.347806 5.002099 2.184936 5.004134 6.051410 1.093358 6.006903 6.917920 7.422048 6.880597 8.660837 2.386796 4.921691 4.741958 3.881370 3.262621 5.116542 5.504344 2.495747 3.077701 6.401674 0.000000 5.755778 8.696139 4.215177 5.662356 7.862468 8.611983 9.747135 5.424441 3.444314 4.793067 2.813890 6.583249 5.813276 2.183110 5.955983 6.565048 1.095374 6.768136 7.322216 8.634855 7.396929 9.672046 3.045157 4.972087 5.318686 3.801095 2.626679 6.550744 6.719863 3.076653 2.552984 6.799252 1.770398 0.000000 4.865366 8.021122 4.349982 6.176356 7.815914 8.777655 9.532268 5.547618 4.139771 5.643928 3.514029 6.591095 5.644667 2.176312 5.364057 6.551125 1.093020 6.019088 7.115713 8.347606 6.858640 9.705605 3.921323 6.032807 6.223827 4.320170 3.802382 6.312114 6.941797 2.521558 2.469681 7.050090 1.760113 1.766796 0.000000 2.787186 2.859643 5.067413 5.804008 5.348739 6.380871 5.606213 4.735264 6.012978 6.700684 5.662262 5.275494 3.415918 5.097177 2.151229 3.855723 6.167795 1.080978 3.399221 4.819457 2.152261 6.451278 6.786299 7.264906 7.478770 5.225423 6.682855 4.972592 6.335999 4.099506 5.196192 4.936748 6.326154 7.143527 6.147330 0.000000 5.621524 2.871691 5.700896 4.672577 5.173215 5.292469 5.127908 4.683902 5.998450 5.796558 5.521413 5.574540 3.418916 5.980321 3.860782 2.154045 7.489189 3.397358 1.081884 5.068108 2.149800 5.232826 7.081782 5.813297 6.707055 4.490089 6.208612 6.104676 6.392222 5.549067 5.900021 2.479987 7.811468 8.062205 7.965502 4.292217 0.000000 3.342763 5.656599 4.572564 4.705051 2.139620 3.240721 2.148074 3.664865 5.874383 5.886695 6.513645 2.848879 3.329151 6.693338 3.143107 4.005374 7.570716 3.732672 4.484609 1.079338 4.358448 3.153405 6.570974 6.730002 6.146461 6.180290 7.552182 2.602546 3.764344 5.801448 7.350026 4.578279 7.177372 8.480068 7.979372 4.150888 5.309377 0.000000 6.948537 7.419677 6.515245 5.037959 3.130627 2.100417 2.153443 5.161262 7.224618 6.308990 7.964452 4.472751 5.208741 8.844823 6.015742 4.896109 9.924689 6.517228 5.478249 3.135460 6.267065 1.079240 8.033396 6.737820 6.367022 7.365454 8.699179 5.185842 4.703681 8.317243 9.425846 4.566941 9.604241 10.535181 10.654751 7.335075 5.627460 4.165700 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2640849 0.2294524 0.1588384 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 2.30D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.59D-07 NBFU= 599 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 619 619 619 619 619 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24269161339 -1817.24269161 1 1.811395670844e+03 -8.710025178184e+03 2.864436318136e+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. PT1076.300S Mon Sep 6 21:29:13 2021 GINC-DUBNIO PAULAPLA 06-Sep-2021 0 Wavefunction propiconazole_RR CONF60 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2426916 RMSD=7.177e-09 Dipole=-1.7404537,0.1880208,-0.4261709 Quadrupole=-4.1810784,-1.1052453,5.2863237,-4.8511236,0.9263956,-0.3913566 PG=C01 [X(C15H17Cl2N3O2)] 0 -0.6974309046 -0.6716459839 2.3799012207 0 1.9597125069 -4.1794193615 -0.7163738456 0 -1.9160997307 1.2935956783 0.3918084686 0 -0.6625661156 1.8922198043 -1.4155909906 0 1.6411473462 2.1862525496 0.6127928735 0 2.2391280133 2.8878476796 -0.3851333938 0 3.7464013611 1.5694169665 0.6750999071 0 -0.5909200052 1.3194085786 -0.1174852947 0 -2.8236072474 1.4650267286 -0.7152053448 0 -1.9955995943 2.3700291892 -1.6237872527 0 -3.2090538937 0.130206466 -1.3566894492 0 0.2110641637 2.2402074209 0.8335373573 0 0.028077948 -0.0790526772 -0.2331374145 0 -3.708930554 -0.9218084502 -0.3581186245 0 0.0217999604 -1.0162867418 0.8065096791 0 0.6807249584 -0.4404774724 -1.4160360905 0 -4.9719040141 -0.5097289115 0.4047304167 0 0.6039187877 -2.2738859481 0.6653144594 0 1.2781073714 -1.6838840966 -1.5806713849 0 2.5588762693 1.401961958 1.2249792777 0 1.2255391525 -2.5966202784 -0.5340129197 0 3.4962635672 2.4857063789 -0.3026058765 0 -3.6980740213 1.9759254498 -0.3097765107 0 -2.2274639593 2.2683298484 -2.684598468 0 -2.0739417806 3.4223675426 -1.3279635831 0 -2.3412363715 -0.2629067852 -1.8959718633 0 -3.9837972857 0.3352000206 -2.1065016664 0 0.0086648768 1.9428617082 1.8607344702 0 -0.1314708852 3.2626353576 0.6803155373 0 -2.9085974929 -1.1384135397 0.3543209475 0 -3.8994035978 -1.8504217192 -0.9062123739 0 0.7133330806 0.2812920766 -2.2202244454 0 -4.7861100244 0.348691254 1.0559037942 0 -5.78265985 -0.2436957918 -0.2821076092 0 -5.328290725 -1.3257456609 1.0386059685 0 0.574959758 -2.982755416 1.480900101 0 1.7792473687 -1.9397963605 -2.5047061075 0 2.3117562623 0.7448963931 2.0448371596 0 4.2586030752 2.8708428596 -0.9623540437 Gaussian 16 6-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/CONF60/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 CONF60 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 2217.0014684822 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 -0.0509708912 0.000000 5.380688 0.000000 3.049564 6.797344 0.000000 4.580435 6.650568 2.279559 0.000000 4.093801 6.510756 3.674191 3.083487 0.000000 5.379479 7.080541 4.517875 3.236193 1.358556 0.000000 5.260832 6.178800 5.676288 4.890213 2.194644 2.265883 0.000000 3.195713 6.091100 1.419911 1.420677 2.503368 3.246661 4.416226 0.000000 4.320380 7.398643 1.441679 2.311522 4.713574 5.269218 6.716313 2.315894 0.000000 5.192933 7.704750 2.286407 1.431302 4.273405 4.442445 6.236701 2.312115 1.526482 0.000000 4.573109 6.760105 2.466262 3.097218 5.624112 6.183138 7.387682 3.131206 1.530299 2.561370 0.000000 3.419868 6.831662 2.369815 2.437807 1.448025 2.453088 3.601898 1.547738 3.494101 3.305248 4.576724 0.000000 2.775878 4.558260 2.460599 2.400229 2.906751 3.703288 4.167526 1.533697 3.278518 3.468022 3.432955 2.559345 0.000000 4.077801 6.547816 2.946973 4.279876 6.263070 7.063541 7.928160 3.847460 2.570660 3.920920 1.534195 5.175398 3.832896 0.000000 1.763982 4.009998 3.043516 3.723641 3.593893 4.645301 4.536054 2.585472 4.070488 4.630700 4.053677 3.262101 1.399755 3.909429 0.000000 4.044984 4.013106 3.608159 2.691822 3.455180 3.816953 4.220296 2.529924 4.049994 3.886492 3.931867 3.530897 1.398508 4.540919 2.388608 0.000000 4.711543 7.922803 3.548251 5.258642 7.144512 8.010393 8.966872 4.776136 3.125555 4.611538 2.572889 5.882957 5.058871 1.531943 5.035385 5.939040 0.000000 2.683373 2.716302 4.376325 4.826032 4.579458 5.515509 4.964501 3.866805 5.256733 5.793395 4.940336 4.534278 2.440513 4.634242 1.392966 2.774762 5.854054 0.000000 4.540211 2.727507 4.791557 4.072098 4.463299 4.822199 4.665292 3.828047 5.242970 5.210876 4.845174 4.729216 2.440063 5.190948 2.778962 1.389255 6.662064 2.418075 0.000000 4.029545 5.939669 4.553167 4.194121 1.353555 2.214172 1.319327 3.424944 5.721837 5.458560 6.446037 2.523510 3.274820 6.869608 3.529844 3.727868 7.812811 4.200826 4.362853 0.000000 3.986758 1.754286 5.085354 4.948920 4.935967 5.579329 5.017227 4.336854 5.738065 6.019215 5.270483 5.127792 2.804030 5.213916 2.396548 2.392434 6.606410 1.388868 1.389728 4.567330 0.000000 5.895065 6.852452 5.585429 4.345898 2.090235 1.322467 1.363108 4.254361 6.415044 5.649731 7.184758 3.484771 4.314061 7.970512 5.056282 4.210646 9.010151 5.652986 4.892765 2.094448 5.571336 0.000000 4.821603 8.370432 2.033034 3.231740 5.422422 6.007300 7.520335 3.181571 1.090909 2.186404 2.177578 4.081467 4.255939 2.898157 4.902743 5.122177 2.882992 6.125263 6.306486 6.467947 6.723126 7.212380 0.000000 6.052571 7.935983 3.242119 2.049572 5.083865 5.061797 6.889348 3.188855 2.208889 1.090607 2.701561 4.280711 4.075210 4.217136 5.294878 4.171864 4.979309 6.314299 5.397007 6.240548 6.341608 6.203402 2.808554 0.000000 5.692450 8.627373 2.741204 2.083510 4.369943 4.447158 6.428226 2.843773 2.183725 1.095931 3.482475 3.360185 4.228129 4.741904 5.352547 4.745263 5.182837 6.602378 6.113420 5.662381 6.909786 5.740721 2.401397 1.787689 0.000000 4.599158 5.935376 2.799532 2.773674 5.305814 5.761044 6.857635 2.954716 2.147707 2.669438 1.094747 4.497782 2.900426 2.160956 3.668096 3.064983 3.503507 4.390691 3.901056 6.043445 4.474711 6.646059 3.060947 2.653683 3.738359 0.000000 5.651704 7.592072 3.381634 3.732592 6.516208 6.942904 8.307621 4.054192 2.135007 2.885563 1.097483 5.465322 4.447049 2.170821 5.133903 4.778722 2.827817 5.961328 5.660463 7.419119 6.181058 7.989370 2.449865 2.675050 3.712718 1.760699 0.000000 2.757491 6.923178 2.506793 3.344761 2.069202 3.303315 3.939018 2.159062 3.858181 4.042455 4.898086 1.088354 2.910810 5.191354 3.141357 4.107213 5.739444 4.423157 5.158299 2.683344 5.274703 4.139815 4.295594 5.076047 4.085827 4.949777 5.853486 0.000000 4.322901 7.855442 2.673061 2.559868 2.074930 2.625907 4.231419 2.150281 3.525120 3.095256 4.840766 1.089113 3.467958 5.602333 4.283526 4.332135 6.143002 5.585167 5.618454 3.316132 6.135711 3.837996 3.918745 4.087111 2.798552 4.893850 5.583605 1.776184 0.000000 3.034815 5.839054 2.626999 4.166771 5.640957 6.576979 7.191958 3.411029 2.815850 4.129848 2.151099 4.623529 3.176699 1.093170 2.967595 4.062575 2.157549 3.704563 4.644376 6.091373 4.472873 7.388372 3.280763 4.615720 4.932287 2.480369 3.063207 4.502661 5.214205 0.000000 4.737160 6.307893 3.937410 4.974329 7.021383 7.772020 8.523742 4.649299 3.490848 4.685252 2.145321 6.054413 4.360721 1.094993 4.359476 4.819278 2.160159 4.788416 5.223911 7.538525 5.192339 8.594314 3.877783 4.787709 5.595757 2.434689 2.494947 6.108845 6.546582 1.754308 0.000000 4.905049 4.869597 3.842056 2.266191 3.537754 3.534083 4.386533 2.683333 4.021972 3.472301 4.019159 3.662661 2.132589 4.946848 3.364974 1.081080 6.311737 3.855806 2.142409 4.065877 3.374618 4.035022 5.097265 3.579420 4.293179 3.119565 4.698816 4.462241 4.244436 4.665000 5.248635 0.000000 4.417166 8.315701 3.093675 5.049196 6.699449 7.607751 8.627800 4.463043 2.869573 4.365031 2.890579 5.347806 5.002099 2.184936 5.004134 6.051410 1.093358 6.006903 6.917920 7.422048 6.880597 8.660837 2.386796 4.921691 4.741958 3.881370 3.262621 5.116542 5.504344 2.495747 3.077701 6.401674 0.000000 5.755778 8.696139 4.215177 5.662356 7.862468 8.611983 9.747135 5.424441 3.444314 4.793067 2.813890 6.583249 5.813276 2.183110 5.955983 6.565048 1.095374 6.768136 7.322216 8.634855 7.396929 9.672046 3.045157 4.972087 5.318686 3.801095 2.626679 6.550744 6.719863 3.076653 2.552984 6.799252 1.770398 0.000000 4.865366 8.021122 4.349982 6.176356 7.815914 8.777655 9.532268 5.547618 4.139771 5.643928 3.514029 6.591095 5.644667 2.176312 5.364057 6.551125 1.093020 6.019088 7.115713 8.347606 6.858640 9.705605 3.921323 6.032807 6.223827 4.320170 3.802382 6.312114 6.941797 2.521558 2.469681 7.050090 1.760113 1.766796 0.000000 2.787186 2.859643 5.067413 5.804008 5.348739 6.380871 5.606213 4.735264 6.012978 6.700684 5.662262 5.275494 3.415918 5.097177 2.151229 3.855723 6.167795 1.080978 3.399221 4.819457 2.152261 6.451278 6.786299 7.264906 7.478770 5.225423 6.682855 4.972592 6.335999 4.099506 5.196192 4.936748 6.326154 7.143527 6.147330 0.000000 5.621524 2.871691 5.700896 4.672577 5.173215 5.292469 5.127908 4.683902 5.998450 5.796558 5.521413 5.574540 3.418916 5.980321 3.860782 2.154045 7.489189 3.397358 1.081884 5.068108 2.149800 5.232826 7.081782 5.813297 6.707055 4.490089 6.208612 6.104676 6.392222 5.549067 5.900021 2.479987 7.811468 8.062205 7.965502 4.292217 0.000000 3.342763 5.656599 4.572564 4.705051 2.139620 3.240721 2.148074 3.664865 5.874383 5.886695 6.513645 2.848879 3.329151 6.693338 3.143107 4.005374 7.570716 3.732672 4.484609 1.079338 4.358448 3.153405 6.570974 6.730002 6.146461 6.180290 7.552182 2.602546 3.764344 5.801448 7.350026 4.578279 7.177372 8.480068 7.979372 4.150888 5.309377 0.000000 6.948537 7.419677 6.515245 5.037959 3.130627 2.100417 2.153443 5.161262 7.224618 6.308990 7.964452 4.472751 5.208741 8.844823 6.015742 4.896109 9.924689 6.517228 5.478249 3.135460 6.267065 1.079240 8.033396 6.737820 6.367022 7.365454 8.699179 5.185842 4.703681 8.317243 9.425846 4.566941 9.604241 10.535181 10.654751 7.335075 5.627460 4.165700 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2640849 0.2294524 0.1588384 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 2.30D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.59D-07 NBFU= 599 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 619 619 619 619 619 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24269161339 -1817.24269161 1 1.811395670844e+03 -8.710025178184e+03 2.864436318136e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.9712 249.40 0.0012 0.000 87 90 0.39400 88 90 -0.13968 88 91 -0.19898 89 91 0.51905 -1817.06000280 2 Singlet-A 5.2737 235.10 0.0082 0.000 85 90 0.10245 87 90 0.11428 88 90 0.48427 88 91 0.12570 89 90 0.44510 89 91 0.15088 3 Singlet-A 5.3597 231.33 0.0002 0.000 87 90 -0.11932 88 90 -0.15270 88 91 0.60918 89 91 0.27506 4 Singlet-A 5.5104 225.00 0.0654 0.000 87 91 -0.32333 88 90 -0.40898 89 90 0.45593 5 Singlet-A 5.7401 216.00 0.0100 0.000 85 90 0.62700 87 90 -0.23384 87 91 -0.14033 6 Singlet-A 5.7891 214.17 0.0004 0.000 85 91 -0.10162 88 92 -0.25790 89 92 0.58968 89 93 -0.20651 7 Singlet-A 5.7929 214.03 0.0013 0.000 85 91 0.15975 86 90 0.66960 87 91 -0.11027 8 Singlet-A 5.8117 213.34 0.0284 0.000 85 91 0.59024 86 90 -0.19475 87 91 -0.23352 89 92 0.10945 9 Singlet-A 5.8393 212.33 0.0015 0.000 86 91 0.69619 10 Singlet-A 6.0403 205.26 0.0060 0.000 84 90 0.46532 86 92 -0.18056 86 93 -0.38119 86 94 0.17516 87 91 -0.14400 PT57475S Mon Sep 6 22:29:39 2021 GINC-DUBNIO PAULAPLA 06-Sep-2021 0 Electronic spectrum propiconazole_RR CONF60 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2426916 RMSD=7.620e-09 PG=C01 [X(C15H17Cl2N3O2)] 0 -0.6974309046 -0.6716459839 2.3799012207 0 1.9597125069 -4.1794193615 -0.7163738456 0 -1.9160997307 1.2935956783 0.3918084686 0 -0.6625661156 1.8922198043 -1.4155909906 0 1.6411473462 2.1862525496 0.6127928735 0 2.2391280133 2.8878476796 -0.3851333938 0 3.7464013611 1.5694169665 0.6750999071 0 -0.5909200052 1.3194085786 -0.1174852947 0 -2.8236072474 1.4650267286 -0.7152053448 0 -1.9955995943 2.3700291892 -1.6237872527 0 -3.2090538937 0.130206466 -1.3566894492 0 0.2110641637 2.2402074209 0.8335373573 0 0.028077948 -0.0790526772 -0.2331374145 0 -3.708930554 -0.9218084502 -0.3581186245 0 0.0217999604 -1.0162867418 0.8065096791 0 0.6807249584 -0.4404774724 -1.4160360905 0 -4.9719040141 -0.5097289115 0.4047304167 0 0.6039187877 -2.2738859481 0.6653144594 0 1.2781073714 -1.6838840966 -1.5806713849 0 2.5588762693 1.401961958 1.2249792777 0 1.2255391525 -2.5966202784 -0.5340129197 0 3.4962635672 2.4857063789 -0.3026058765 0 -3.6980740213 1.9759254498 -0.3097765107 0 -2.2274639593 2.2683298484 -2.684598468 0 -2.0739417806 3.4223675426 -1.3279635831 0 -2.3412363715 -0.2629067852 -1.8959718633 0 -3.9837972857 0.3352000206 -2.1065016664 0 0.0086648768 1.9428617082 1.8607344702 0 -0.1314708852 3.2626353576 0.6803155373 0 -2.9085974929 -1.1384135397 0.3543209475 0 -3.8994035978 -1.8504217192 -0.9062123739 0 0.7133330806 0.2812920766 -2.2202244454 0 -4.7861100244 0.348691254 1.0559037942 0 -5.78265985 -0.2436957918 -0.2821076092 0 -5.328290725 -1.3257456609 1.0386059685 0 0.574959758 -2.982755416 1.480900101 0 1.7792473687 -1.9397963605 -2.5047061075 0 2.3117562623 0.7448963931 2.0448371596 0 4.2586030752 2.8708428596 -0.9623540437 Gaussian 16 6-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/CONF60/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 CONF60 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 2217.0014684822 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 -0.0509708912 0.000000 5.380688 0.000000 3.049564 6.797344 0.000000 4.580435 6.650568 2.279559 0.000000 4.093801 6.510756 3.674191 3.083487 0.000000 5.379479 7.080541 4.517875 3.236193 1.358556 0.000000 5.260832 6.178800 5.676288 4.890213 2.194644 2.265883 0.000000 3.195713 6.091100 1.419911 1.420677 2.503368 3.246661 4.416226 0.000000 4.320380 7.398643 1.441679 2.311522 4.713574 5.269218 6.716313 2.315894 0.000000 5.192933 7.704750 2.286407 1.431302 4.273405 4.442445 6.236701 2.312115 1.526482 0.000000 4.573109 6.760105 2.466262 3.097218 5.624112 6.183138 7.387682 3.131206 1.530299 2.561370 0.000000 3.419868 6.831662 2.369815 2.437807 1.448025 2.453088 3.601898 1.547738 3.494101 3.305248 4.576724 0.000000 2.775878 4.558260 2.460599 2.400229 2.906751 3.703288 4.167526 1.533697 3.278518 3.468022 3.432955 2.559345 0.000000 4.077801 6.547816 2.946973 4.279876 6.263070 7.063541 7.928160 3.847460 2.570660 3.920920 1.534195 5.175398 3.832896 0.000000 1.763982 4.009998 3.043516 3.723641 3.593893 4.645301 4.536054 2.585472 4.070488 4.630700 4.053677 3.262101 1.399755 3.909429 0.000000 4.044984 4.013106 3.608159 2.691822 3.455180 3.816953 4.220296 2.529924 4.049994 3.886492 3.931867 3.530897 1.398508 4.540919 2.388608 0.000000 4.711543 7.922803 3.548251 5.258642 7.144512 8.010393 8.966872 4.776136 3.125555 4.611538 2.572889 5.882957 5.058871 1.531943 5.035385 5.939040 0.000000 2.683373 2.716302 4.376325 4.826032 4.579458 5.515509 4.964501 3.866805 5.256733 5.793395 4.940336 4.534278 2.440513 4.634242 1.392966 2.774762 5.854054 0.000000 4.540211 2.727507 4.791557 4.072098 4.463299 4.822199 4.665292 3.828047 5.242970 5.210876 4.845174 4.729216 2.440063 5.190948 2.778962 1.389255 6.662064 2.418075 0.000000 4.029545 5.939669 4.553167 4.194121 1.353555 2.214172 1.319327 3.424944 5.721837 5.458560 6.446037 2.523510 3.274820 6.869608 3.529844 3.727868 7.812811 4.200826 4.362853 0.000000 3.986758 1.754286 5.085354 4.948920 4.935967 5.579329 5.017227 4.336854 5.738065 6.019215 5.270483 5.127792 2.804030 5.213916 2.396548 2.392434 6.606410 1.388868 1.389728 4.567330 0.000000 5.895065 6.852452 5.585429 4.345898 2.090235 1.322467 1.363108 4.254361 6.415044 5.649731 7.184758 3.484771 4.314061 7.970512 5.056282 4.210646 9.010151 5.652986 4.892765 2.094448 5.571336 0.000000 4.821603 8.370432 2.033034 3.231740 5.422422 6.007300 7.520335 3.181571 1.090909 2.186404 2.177578 4.081467 4.255939 2.898157 4.902743 5.122177 2.882992 6.125263 6.306486 6.467947 6.723126 7.212380 0.000000 6.052571 7.935983 3.242119 2.049572 5.083865 5.061797 6.889348 3.188855 2.208889 1.090607 2.701561 4.280711 4.075210 4.217136 5.294878 4.171864 4.979309 6.314299 5.397007 6.240548 6.341608 6.203402 2.808554 0.000000 5.692450 8.627373 2.741204 2.083510 4.369943 4.447158 6.428226 2.843773 2.183725 1.095931 3.482475 3.360185 4.228129 4.741904 5.352547 4.745263 5.182837 6.602378 6.113420 5.662381 6.909786 5.740721 2.401397 1.787689 0.000000 4.599158 5.935376 2.799532 2.773674 5.305814 5.761044 6.857635 2.954716 2.147707 2.669438 1.094747 4.497782 2.900426 2.160956 3.668096 3.064983 3.503507 4.390691 3.901056 6.043445 4.474711 6.646059 3.060947 2.653683 3.738359 0.000000 5.651704 7.592072 3.381634 3.732592 6.516208 6.942904 8.307621 4.054192 2.135007 2.885563 1.097483 5.465322 4.447049 2.170821 5.133903 4.778722 2.827817 5.961328 5.660463 7.419119 6.181058 7.989370 2.449865 2.675050 3.712718 1.760699 0.000000 2.757491 6.923178 2.506793 3.344761 2.069202 3.303315 3.939018 2.159062 3.858181 4.042455 4.898086 1.088354 2.910810 5.191354 3.141357 4.107213 5.739444 4.423157 5.158299 2.683344 5.274703 4.139815 4.295594 5.076047 4.085827 4.949777 5.853486 0.000000 4.322901 7.855442 2.673061 2.559868 2.074930 2.625907 4.231419 2.150281 3.525120 3.095256 4.840766 1.089113 3.467958 5.602333 4.283526 4.332135 6.143002 5.585167 5.618454 3.316132 6.135711 3.837996 3.918745 4.087111 2.798552 4.893850 5.583605 1.776184 0.000000 3.034815 5.839054 2.626999 4.166771 5.640957 6.576979 7.191958 3.411029 2.815850 4.129848 2.151099 4.623529 3.176699 1.093170 2.967595 4.062575 2.157549 3.704563 4.644376 6.091373 4.472873 7.388372 3.280763 4.615720 4.932287 2.480369 3.063207 4.502661 5.214205 0.000000 4.737160 6.307893 3.937410 4.974329 7.021383 7.772020 8.523742 4.649299 3.490848 4.685252 2.145321 6.054413 4.360721 1.094993 4.359476 4.819278 2.160159 4.788416 5.223911 7.538525 5.192339 8.594314 3.877783 4.787709 5.595757 2.434689 2.494947 6.108845 6.546582 1.754308 0.000000 4.905049 4.869597 3.842056 2.266191 3.537754 3.534083 4.386533 2.683333 4.021972 3.472301 4.019159 3.662661 2.132589 4.946848 3.364974 1.081080 6.311737 3.855806 2.142409 4.065877 3.374618 4.035022 5.097265 3.579420 4.293179 3.119565 4.698816 4.462241 4.244436 4.665000 5.248635 0.000000 4.417166 8.315701 3.093675 5.049196 6.699449 7.607751 8.627800 4.463043 2.869573 4.365031 2.890579 5.347806 5.002099 2.184936 5.004134 6.051410 1.093358 6.006903 6.917920 7.422048 6.880597 8.660837 2.386796 4.921691 4.741958 3.881370 3.262621 5.116542 5.504344 2.495747 3.077701 6.401674 0.000000 5.755778 8.696139 4.215177 5.662356 7.862468 8.611983 9.747135 5.424441 3.444314 4.793067 2.813890 6.583249 5.813276 2.183110 5.955983 6.565048 1.095374 6.768136 7.322216 8.634855 7.396929 9.672046 3.045157 4.972087 5.318686 3.801095 2.626679 6.550744 6.719863 3.076653 2.552984 6.799252 1.770398 0.000000 4.865366 8.021122 4.349982 6.176356 7.815914 8.777655 9.532268 5.547618 4.139771 5.643928 3.514029 6.591095 5.644667 2.176312 5.364057 6.551125 1.093020 6.019088 7.115713 8.347606 6.858640 9.705605 3.921323 6.032807 6.223827 4.320170 3.802382 6.312114 6.941797 2.521558 2.469681 7.050090 1.760113 1.766796 0.000000 2.787186 2.859643 5.067413 5.804008 5.348739 6.380871 5.606213 4.735264 6.012978 6.700684 5.662262 5.275494 3.415918 5.097177 2.151229 3.855723 6.167795 1.080978 3.399221 4.819457 2.152261 6.451278 6.786299 7.264906 7.478770 5.225423 6.682855 4.972592 6.335999 4.099506 5.196192 4.936748 6.326154 7.143527 6.147330 0.000000 5.621524 2.871691 5.700896 4.672577 5.173215 5.292469 5.127908 4.683902 5.998450 5.796558 5.521413 5.574540 3.418916 5.980321 3.860782 2.154045 7.489189 3.397358 1.081884 5.068108 2.149800 5.232826 7.081782 5.813297 6.707055 4.490089 6.208612 6.104676 6.392222 5.549067 5.900021 2.479987 7.811468 8.062205 7.965502 4.292217 0.000000 3.342763 5.656599 4.572564 4.705051 2.139620 3.240721 2.148074 3.664865 5.874383 5.886695 6.513645 2.848879 3.329151 6.693338 3.143107 4.005374 7.570716 3.732672 4.484609 1.079338 4.358448 3.153405 6.570974 6.730002 6.146461 6.180290 7.552182 2.602546 3.764344 5.801448 7.350026 4.578279 7.177372 8.480068 7.979372 4.150888 5.309377 0.000000 6.948537 7.419677 6.515245 5.037959 3.130627 2.100417 2.153443 5.161262 7.224618 6.308990 7.964452 4.472751 5.208741 8.844823 6.015742 4.896109 9.924689 6.517228 5.478249 3.135460 6.267065 1.079240 8.033396 6.737820 6.367022 7.365454 8.699179 5.185842 4.703681 8.317243 9.425846 4.566941 9.604241 10.535181 10.654751 7.335075 5.627460 4.165700 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2640849 0.2294524 0.1588384 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1027 RedAO= T EigKep= 1.23D-06 NBF= 1027 NBsUse= 1023 1.00D-06 EigRej= 9.57D-07 NBFU= 1023 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1145 1145 1145 1145 1145 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24709393016 -1817.31462124796 -0.067527317799 -1817.31434630412 0.000274943841 -1817.31515296094 -0.000806656814 -1817.31518446754 -0.000031506608 -1817.31519228824 -0.000007820699 -1817.31519359806 -0.000001309818 -1817.31519367019 -0.000000072135 -1817.31519368538 -0.000000015185 -1817.31519368682 -0.000000001437 -1817.31519368701 -0.000000000189 -1817.31519368719 -0.000000000184 -1817.31519368691 0.000000000280 -1817.31519369 13 1.811079383599e+03 -8.710170433980e+03 2.864825359103e+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. PT58501.900S Mon Sep 6 23:30:42 2021 GINC-DUBNIO PAULAPLA 06-Sep-2021 0 Single Point propiconazole_RR CONF60 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.3151937 RMSD=2.771e-09 Dipole=-1.6988128,0.1846976,-0.4074664 Quadrupole=-4.0639184,-1.1527443,5.2166627,-4.6251468,0.8412792,-0.3312721 PG=C01 [X(C15H17Cl2N3O2)] 0 -0.6974309046 -0.6716459839 2.3799012207 0 1.9597125069 -4.1794193615 -0.7163738456 0 -1.9160997307 1.2935956783 0.3918084686 0 -0.6625661156 1.8922198043 -1.4155909906 0 1.6411473462 2.1862525496 0.6127928735 0 2.2391280133 2.8878476796 -0.3851333938 0 3.7464013611 1.5694169665 0.6750999071 0 -0.5909200052 1.3194085786 -0.1174852947 0 -2.8236072474 1.4650267286 -0.7152053448 0 -1.9955995943 2.3700291892 -1.6237872527 0 -3.2090538937 0.130206466 -1.3566894492 0 0.2110641637 2.2402074209 0.8335373573 0 0.028077948 -0.0790526772 -0.2331374145 0 -3.708930554 -0.9218084502 -0.3581186245 0 0.0217999604 -1.0162867418 0.8065096791 0 0.6807249584 -0.4404774724 -1.4160360905 0 -4.9719040141 -0.5097289115 0.4047304167 0 0.6039187877 -2.2738859481 0.6653144594 0 1.2781073714 -1.6838840966 -1.5806713849 0 2.5588762693 1.401961958 1.2249792777 0 1.2255391525 -2.5966202784 -0.5340129197 0 3.4962635672 2.4857063789 -0.3026058765 0 -3.6980740213 1.9759254498 -0.3097765107 0 -2.2274639593 2.2683298484 -2.684598468 0 -2.0739417806 3.4223675426 -1.3279635831 0 -2.3412363715 -0.2629067852 -1.8959718633 0 -3.9837972857 0.3352000206 -2.1065016664 0 0.0086648768 1.9428617082 1.8607344702 0 -0.1314708852 3.2626353576 0.6803155373 0 -2.9085974929 -1.1384135397 0.3543209475 0 -3.8994035978 -1.8504217192 -0.9062123739 0 0.7133330806 0.2812920766 -2.2202244454 0 -4.7861100244 0.348691254 1.0559037942 0 -5.78265985 -0.2436957918 -0.2821076092 0 -5.328290725 -1.3257456609 1.0386059685 0 0.574959758 -2.982755416 1.480900101 0 1.7792473687 -1.9397963605 -2.5047061075 0 2.3117562623 0.7448963931 2.0448371596 0 4.2586030752 2.8708428596 -0.9623540437