Gaussian 16 GINC-DUBNIO PAULAPLA Optimization propiconazole_RR CONF84 gas EM64L-G16RevC.01 2-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:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1421,-.5562,-2.0948;1.1662,-5.4629,-.2715;-.8923,.7023,.9972;-.0908,1.0881,-1.0653;1.2216,2.591,.9193;.7582,3.1086,2.0614;.9344,4.7031,.4928;.2056,.4909,.1617;-1.8844,1.455,.3151;-1.4892,1.246,-1.139;-3.268,.9593,.6778;1.4388,1.1801,.7655;.457,-1.0075,.017;-4.3668,1.7683,-.003;1.3015,-1.5478,-.9518;-.1492,-1.8969,.899;-5.7604,1.303,.3916;1.5208,-2.9141,-1.0471;.0571,-3.2633,.8265;1.312,3.5561,-.0091;.8936,-3.7648,-.1548;.6048,4.3744,1.7611;-1.788,2.5142,.5902;-1.9714,.3527,-1.5597;-1.7096,2.0978,-1.7815;-3.3937,1.0159,1.7625;-3.3566,-.0978,.4056;2.3133,1.018,.1362;1.6456,.7601,1.7483;-4.2614,1.7034,-1.0905;-4.2493,2.8264,.2488;-.8049,-1.5101,1.6654;-5.9148,1.3871,1.4682;-6.5315,1.896,-.0993;-5.9221,.2596,.117;2.1758,-3.3054,-1.8122;-.4298,-3.9278,1.526;1.6573,3.3746,-1.0146;.2504,5.0907,2.4856; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2617215/Gau-58881.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2617215/" chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF84/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 CONF84 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 1.731 1.7238 1.3958 1.4199 1.3965 1.4092 1.3369 1.4358 1.3422 1.31 1.3077 1.351 1.5364 1.5261 1.5212 1.5139 1.0986 1.0989 1.0895 1.5249 1.0933 1.0952 1.0895 1.0886 1.3941 1.3916 1.5213 1.0945 1.094 1.387 1.3838 1.0802 1.0908 1.0897 1.0909 1.3832 1.0806 1.3836 1.0807 1.0786 1.0788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 110.0168 107.7279 121.6333 109.625 128.4836 102.6393 102.5535 107.1078 109.1609 109.576 108.892 111.8112 110.2123 101.8229 110.4782 109.241 114.9293 110.4318 109.622 102.8968 111.3724 108.6143 111.3269 113.8118 108.7197 112.2014 109.0174 109.2949 109.4278 110.0463 106.6944 111.1906 109.2439 108.1309 110.5202 109.5159 108.1573 123.1053 119.7116 117.1672 112.4546 110.0462 109.45 109.1365 109.5443 106.0029 122.0712 116.2402 121.6876 122.2076 119.0274 118.7649 111.2282 111.4028 111.2855 107.6045 107.5299 107.5942 119.3272 120.0853 120.5875 119.0236 120.4065 120.5699 110.2308 123.0529 126.7152 119.3722 120.0443 120.5832 114.947 121.7394 123.3108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -1.0026 116.7458 -122.4726 19.4009 141.9389 -97.3957 -19.9351 -137.8591 100.1162 31.2362 -88.1213 152.1779 -175.2353 -0.6051 93.0055 -144.749 -27.257 -80.5289 41.7166 159.2087 0.7017 -179.6455 174.8595 -5.4877 0.3356 -179.0815 -0.4557 179.9074 0.0679 179.4747 -59.2233 179.2735 60.2164 57.3963 -64.1069 176.836 -179.6153 58.8815 -60.1755 166.7189 -14.7685 48.1245 -133.3629 -73.1392 105.3734 -30.3269 89.0622 -147.6474 -149.7631 -30.374 92.9163 85.6029 -155.008 -31.7176 178.3405 56.964 -59.306 -67.1551 171.4684 55.1984 57.9028 -63.4737 -179.7437 -178.2065 59.8967 -56.2123 -57.0657 -178.9626 64.9285 59.8675 -62.0293 -178.1383 -0.3596 179.2463 -178.9075 0.6983 -179.0997 1.043 -0.5001 179.6426 59.5918 179.641 -60.2839 -177.9963 -57.9471 62.128 -62.3489 57.7003 177.7754 179.2288 -0.7635 -0.3988 179.6089 0.0031 -179.919 179.8608 -0.0613 -179.9532 -0.1278 0.0391 179.8644 -179.8549 0.321 0.0672 -179.757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2146.8362357828 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= 2.10D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 6.82D-07 NBFU= 599 Berny optimization. local minimum Step number 13 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00314 0.00381 0.00432 0.00482 0.00556 0.00588 0.00948 0.01107 0.01559 0.01853 0.02193 0.02247 0.02265 0.02283 0.02303 0.02305 0.02311 0.02511 0.02601 0.02662 0.03564 0.03614 0.03673 0.04046 0.04490 0.04600 0.04875 0.04929 0.04967 0.05152 0.05503 0.05553 0.05606 0.05830 0.06893 0.08282 0.08352 0.08391 0.09261 0.09717 0.10485 0.11107 0.11201 0.12195 0.12264 0.12718 0.14950 0.15553 0.15955 0.16000 0.16000 0.16004 0.16007 0.16018 0.16092 0.16826 0.18007 0.20722 0.21562 0.21923 0.22289 0.22439 0.23567 0.24328 0.24607 0.24985 0.25002 0.25680 0.27580 0.28872 0.29681 0.30099 0.30450 0.31258 0.32623 0.32711 0.33855 0.33928 0.34239 0.34302 0.34356 0.34397 0.34439 0.34712 0.34785 0.34857 0.34887 0.34929 0.35074 0.35877 0.35917 0.36020 0.36183 0.36283 0.39127 0.39533 0.40272 0.40767 0.43047 0.43609 0.45114 0.45787 0.48017 0.48382 0.48479 0.50558 0.53550 0.54542 0.56135 0.60513 0.67915 -5.46215641e-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 3.32958 3.31624 2.67389 2.72391 2.69013 2.70246 2.56948 2.73834 2.55657 2.49853 2.49551 2.57740 2.92128 2.89649 2.88165 2.86736 2.07214 2.07420 2.05867 2.89803 2.06874 2.07137 2.05719 2.05693 2.64917 2.64352 2.89298 2.07220 2.07157 2.63304 2.62680 2.04328 2.06784 2.06550 2.06811 2.62486 2.04284 2.62589 2.04463 2.03727 2.03954 1.90493 1.88045 2.12171 1.91079 2.24456 1.78867 1.79254 1.86548 1.91030 1.90835 1.89256 1.95216 1.93345 1.76784 1.90901 1.89817 2.02862 1.92404 1.92686 1.79592 1.92896 1.88336 1.94061 1.99141 1.91911 1.96581 1.88892 1.89746 1.91699 1.92553 1.86606 1.94225 1.90619 1.88122 1.91847 1.90222 1.91300 2.15684 2.07960 2.04662 1.96242 1.91410 1.90764 1.90868 1.91328 1.85461 2.13713 2.02294 2.12311 2.13279 2.06066 2.08971 1.93673 1.94378 1.93858 1.88170 1.87881 1.88155 2.07881 2.09799 2.10639 2.07306 2.10898 2.10114 1.92559 2.13912 2.21839 2.07921 2.09207 2.11190 2.00714 2.12372 2.15228 -0.16233 1.88387 -2.27852 0.46784 2.61861 -1.55894 -0.24404 -2.30189 1.84414 0.52444 -1.54888 2.63534 -3.04168 -0.00920 1.68059 -2.48142 -0.40424 -1.32924 0.79192 2.86911 0.00931 -3.11958 3.03188 -0.09700 0.00647 -3.12498 -0.00493 3.12323 -0.00115 3.13012 -1.02283 -3.13682 1.04947 1.00627 -1.10773 3.07856 -3.12842 1.04076 -1.05613 2.94484 -0.21474 0.88205 -2.27753 -1.23159 1.89202 -0.59492 1.47024 -2.63026 -2.66133 -0.59617 1.58652 1.41272 -2.80530 -0.62262 3.12310 1.00035 -1.02053 -1.17268 2.98776 0.96688 1.03504 -1.08771 -3.10858 -3.10037 1.05520 -0.97147 -0.99364 -3.12125 1.13526 1.05909 -1.06852 -3.09519 -0.00494 3.13849 -3.12887 0.01457 -3.13453 0.01565 -0.00979 3.14039 1.04679 -3.13999 -1.04252 -3.10572 -1.00930 1.08817 -1.07891 1.01750 3.11497 3.13420 -0.00828 -0.00912 3.13158 -0.00037 -3.13909 3.13249 -0.00623 3.14121 -0.00167 0.00052 3.14083 -3.13658 0.00630 0.00215 -3.13815 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 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0.00001 -0.00001 -0.00000 -0.00001 0.00004 -0.00003 0.00002 -0.00001 0.00003 -0.00005 0.00002 -0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00003 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00004 0.00008 0.00006 -0.00003 -0.00006 -0.00006 0.00006 0.00006 0.00009 0.00006 0.00008 -0.00011 -0.00011 -0.00018 -0.00013 -0.00013 -0.00020 0.00001 -0.00005 0.00002 -0.00004 -0.00015 0.00001 -0.00009 -0.00003 0.00015 -0.00000 0.00002 0.00004 0.00009 0.00001 0.00003 0.00008 -0.00001 0.00000 0.00005 -0.00008 -0.00006 -0.00004 -0.00002 -0.00001 0.00000 -0.00006 -0.00005 -0.00007 -0.00007 -0.00007 -0.00009 -0.00006 -0.00006 -0.00008 0.00002 0.00003 0.00003 0.00002 0.00002 0.00003 0.00002 0.00003 0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00005 0.00003 0.00003 0.00001 -0.00003 -0.00004 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00002 0.00002 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00000 0.00002 0.00001 0.00003 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00000 3.32962 3.31627 2.67386 2.72392 2.69015 2.70247 2.56950 2.73833 2.55657 2.49852 2.49551 2.57741 2.92130 2.89649 2.88162 2.86736 2.07214 2.07421 2.05867 2.89804 2.06875 2.07137 2.05719 2.05693 2.64916 2.64353 2.89299 2.07220 2.07157 2.63305 2.62680 2.04329 2.06784 2.06551 2.06811 2.62486 2.04283 2.62589 2.04463 2.03727 2.03954 1.90495 1.88044 2.12169 1.91079 2.24457 1.78866 1.79253 1.86547 1.91035 1.90834 1.89254 1.95214 1.93347 1.76781 1.90903 1.89818 2.02866 1.92403 1.92684 1.79591 1.92896 1.88336 1.94061 1.99144 1.91908 1.96583 1.88892 1.89747 1.91698 1.92553 1.86605 1.94229 1.90617 1.88124 1.91846 1.90225 1.91295 2.15686 2.07959 2.04660 1.96244 1.91411 1.90764 1.90867 1.91327 1.85460 2.13713 2.02292 2.12313 2.13280 2.06067 2.08969 1.93673 1.94379 1.93858 1.88170 1.87881 1.88155 2.07879 2.09799 2.10640 2.07306 2.10897 2.10115 1.92559 2.13915 2.21836 2.07921 2.09207 2.11191 2.00715 2.12371 2.15227 -0.16234 1.88385 -2.27848 0.46788 2.61869 -1.55888 -0.24407 -2.30195 1.84408 0.52451 -1.54881 2.63544 -3.04162 -0.00912 1.68049 -2.48154 -0.40442 -1.32937 0.79179 2.86891 0.00932 -3.11963 3.03191 -0.09704 0.00632 -3.12498 -0.00502 3.12320 -0.00100 3.13012 -1.02280 -3.13678 1.04955 1.00628 -1.10770 3.07863 -3.12844 1.04077 -1.05608 2.94476 -0.21480 0.88201 -2.27755 -1.23160 1.89202 -0.59498 1.47018 -2.63033 -2.66140 -0.59624 1.58643 1.41266 -2.80536 -0.62270 3.12312 1.00038 -1.02050 -1.17266 2.98778 0.96691 1.03506 -1.08768 -3.10855 -3.10037 1.05520 -0.97146 -0.99363 -3.12125 1.13527 1.05908 -1.06853 -3.09520 -0.00490 3.13852 -3.12884 0.01458 -3.13456 0.01562 -0.00980 3.14037 1.04679 -3.13998 -1.04251 -3.10570 -1.00929 1.08819 -1.07892 1.01750 3.11497 3.13419 -0.00829 -0.00912 3.13159 -0.00037 -3.13908 3.13250 -0.00621 3.14120 -0.00169 0.00050 3.14080 -3.13658 0.00632 0.00214 -3.13815 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.000531 0.000084 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.764454e-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 1.7619 1.7549 1.415 1.4414 1.4236 1.4301 1.3597 1.4491 1.3529 1.3222 1.3206 1.3639 1.5459 1.5328 1.5249 1.5173 1.0965 1.0976 1.0894 1.5336 1.0947 1.0961 1.0886 1.0885 1.4019 1.3989 1.5309 1.0966 1.0962 1.3933 1.39 1.0813 1.0943 1.093 1.0944 1.389 1.081 1.3896 1.082 1.0781 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 109.1447 107.742 121.5649 109.48 128.604 102.4833 102.7048 106.8844 109.4524 109.3404 108.4356 111.8508 110.7783 101.2896 109.3785 108.7572 116.2315 110.2392 110.4012 102.8984 110.521 107.9086 111.1888 114.0995 109.9569 112.6327 108.227 108.7167 109.8356 110.3246 106.9173 111.2828 109.2168 107.7862 109.9201 108.989 109.6069 123.5778 119.152 117.2626 112.4386 109.6697 109.2995 109.3594 109.6227 106.2611 122.4488 115.9058 121.6453 122.1997 118.0672 119.7313 110.9663 111.3704 111.0726 107.8137 107.6481 107.805 119.1071 120.2057 120.6872 118.7775 120.8358 120.3865 110.3283 122.5627 127.1044 119.1301 119.867 121.0029 115.0007 121.68 123.3166 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0462588196 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8789,-2.0779,1.6384;5.6856,1.0508,-.5197;-.9578,.6223,-.7447;-.6799,-.4731,1.2356;-1.9187,-2.074,-.7541;-2.7456,-1.7945,-1.7966;-3.9282,-2.5757,-.0292;-.216,-.4009,-.1083;-2.0288,1.0403,.1246;-1.4498,.7039,1.4946;-2.3425,2.5028,-.1302;-.5063,-1.753,-.7991;1.2776,-.0639,-.1789;-3.4938,3.0199,.7409;2.2619,-.7477,.5483;1.7048,.9652,-1.0247;-3.8448,4.4793,.4395;3.6101,-.4096,.4507;3.044,1.318,-1.1441;-2.6475,-2.5316,.2898;3.9878,.6241,-.3968;-3.9335,-2.1161,-1.3133;-2.9098,.4195,-.0777;-.8049,1.5124,1.8622;-2.1991,.4555,2.2454;-2.5963,2.6192,-1.1887;-1.436,3.093,.0472;.0572,-2.5469,-.312;-.2136,-1.6863,-1.8453;-3.2283,2.9213,1.8003;-4.377,2.3893,.5858;.9565,1.5005,-1.5927;-4.1495,4.6011,-.6044;-4.6654,4.8301,1.0705;-2.9855,5.1345,.6129;4.3487,-.9465,1.0292;3.3497,2.1195,-1.8036;-2.2031,-2.7986,1.235;-4.8304,-2.0254,-1.9068; 0.3347503 0.1467359 0.1173095 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= 614 614 614 614 614 MxSgAt= 39 MxSgA2= 39. 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= 2.15D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.54D-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= 614 613 613 613 614 MxSgAt= 39 MxSgA2= 39. 1 4.20513802e-01 1.09813958e+00 2.41021712e-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 0.008354510 0.007003831 -0.010284097 0.002278655 -0.014414987 -0.001014925 -0.004140989 -0.003467231 0.013862810 0.006539379 0.006719993 -0.012079529 0.004949189 -0.009519048 -0.006246455 -0.004108866 -0.005626588 0.017817518 -0.001674557 0.014425047 -0.004891497 0.009172356 -0.007895646 0.004045261 -0.007974599 0.006155585 -0.001874035 -0.010307965 0.002639667 -0.005900522 -0.000941313 -0.001477764 0.002083880 0.007268343 -0.004636025 0.001220347 -0.000698461 -0.000179558 0.001052991 -0.000437657 0.002063553 -0.001995569 -0.001612593 -0.003008592 0.002986266 -0.003453601 0.000545088 0.004622621 -0.003307015 -0.000386105 0.000450821 0.002927477 -0.002393352 -0.003654281 -0.002997814 -0.002093091 0.003969824 0.006334785 -0.002950276 -0.015740436 -0.000930396 0.006278192 0.000240092 -0.005985902 0.013662510 0.010184896 0.001810656 -0.000412091 0.000151369 0.000926858 -0.001192872 0.000741004 0.000844847 0.000503529 -0.000072768 0.000926886 0.000150338 0.001243274 0.000963087 -0.000877378 -0.000295651 -0.001057216 0.000069774 -0.001380757 -0.001747507 -0.000334904 0.000468877 0.000604585 -0.000321200 -0.001482065 0.000424077 0.001613835 0.000556389 -0.000457436 0.002177109 -0.000078633 -0.000086446 0.000204952 0.002381370 -0.001757664 0.001269559 -0.001080172 -0.000101303 -0.002351948 -0.000585734 0.000315221 -0.000222152 -0.000392457 -0.000217008 -0.001138386 0.000447017 -0.000426575 -0.000939414 0.000082002 -0.000218027 0.000356048 0.000440952 0.017817518 0.005057515 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1817.24435967548 -1817.24436079227 -0.000001116786 -1817.24436078795 0.000000004320 -1817.24436080761 -0.000000019661 -1817.24436080822 -0.000000000604 -1817.24436080857 -0.000000000357 -1817.24436080859 -0.000000000020 -1817.24436080841 0.000000000183 -1817.24436080838 0.000000000029 -1817.24436081 9 1.811390688771e+03 -8.535933192449e+03 2.777262156782e+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) PT138875.200S Thu Sep 2 09:00:08 2021 Mulliken charges: 1 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 Cl Cl O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.505492 0.412809 0.127853 0.117080 0.158629 -0.064680 -0.122508 -0.412576 0.132760 -0.269453 -0.434809 -0.866212 0.081183 -0.128064 -0.404259 -0.321867 -0.591510 -0.183497 -0.793061 -0.032702 0.492498 -0.080716 0.180300 0.167317 0.182606 0.166276 0.155864 0.198658 0.192150 0.131638 0.145213 0.152497 0.138409 0.141568 0.134442 0.161889 0.148731 0.151310 0.128741 -0.00000 -101.56933 -101.56916 -19.15576 -19.15274 -14.40736 -14.34301 -14.30999 -10.31403 -10.26624 -10.26135 -10.24255 -10.24225 -10.23961 -10.23479 -10.22154 -10.21850 -10.21207 -10.20691 -10.20628 -10.18385 -10.18340 -10.17067 -9.48404 -9.48388 -7.24873 -7.24853 -7.23893 -7.23870 -7.23831 -7.23827 -1.12180 -1.08665 -1.02266 -0.92745 -0.91469 -0.89074 -0.85814 -0.84795 -0.82973 -0.79696 -0.77043 -0.75460 -0.74119 -0.70318 -0.65951 -0.65077 -0.63585 -0.62621 -0.61253 -0.60227 -0.59585 -0.55601 -0.55071 -0.53772 -0.51801 -0.50258 -0.49600 -0.48370 -0.47871 -0.47286 -0.46603 -0.45726 -0.45322 -0.44275 -0.43971 -0.43141 -0.42818 -0.42309 -0.41753 -0.40537 -0.39511 -0.39313 -0.37953 -0.37742 -0.36446 -0.35631 -0.35247 -0.34476 -0.33931 -0.33592 -0.33417 -0.32747 -0.30613 -0.29949 -0.28818 -0.28465 -0.27841 -0.27423 -0.26540 -0.04933 -0.04717 -0.01790 -0.01071 -0.00486 0.00116 0.00774 0.01304 0.01421 0.01913 0.02300 0.02703 0.02899 0.03191 0.03877 0.04218 0.04537 0.04992 0.05151 0.05426 0.05675 0.06256 0.06549 0.06631 0.07144 0.07531 0.07750 0.08242 0.08626 0.08961 0.09284 0.09466 0.09683 0.10053 0.10506 0.10780 0.10983 0.11395 0.11716 0.11942 0.12141 0.12542 0.12926 0.13206 0.13249 0.13877 0.14029 0.14697 0.15078 0.15244 0.15753 0.15970 0.16311 0.16491 0.16647 0.16977 0.17385 0.17590 0.17847 0.18036 0.18705 0.18830 0.19080 0.19422 0.19758 0.20172 0.20397 0.20495 0.20912 0.21064 0.21190 0.21501 0.21683 0.21874 0.21966 0.22364 0.22893 0.23111 0.23368 0.23663 0.23764 0.23904 0.24355 0.24694 0.25014 0.25318 0.25790 0.26148 0.26366 0.26684 0.26793 0.26950 0.27202 0.28002 0.28133 0.28272 0.28392 0.28932 0.29265 0.29808 0.29942 0.30583 0.30714 0.31145 0.31814 0.32223 0.32928 0.33019 0.33108 0.33765 0.34463 0.34652 0.35506 0.36282 0.36974 0.37472 0.38400 0.38532 0.40064 0.40170 0.41335 0.41470 0.41597 0.42059 0.43154 0.43265 0.43622 0.44892 0.45065 0.45403 0.45562 0.46135 0.46461 0.47264 0.47521 0.48465 0.49409 0.49663 0.50321 0.51091 0.51219 0.53197 0.53575 0.54018 0.54820 0.55603 0.56088 0.56716 0.57114 0.57482 0.58017 0.58913 0.59868 0.60492 0.60561 0.61392 0.62081 0.62534 0.63175 0.63566 0.64057 0.64352 0.64921 0.65813 0.66185 0.66811 0.67255 0.67962 0.68114 0.68308 0.68895 0.68962 0.69598 0.70638 0.71084 0.71113 0.71508 0.72263 0.73089 0.73743 0.74149 0.75039 0.75274 0.75942 0.76574 0.77003 0.77891 0.78519 0.79153 0.80393 0.80673 0.81608 0.83259 0.83973 0.84546 0.84662 0.85456 0.85907 0.86541 0.87584 0.88284 0.88460 0.89100 0.89629 0.90042 0.90127 0.91849 0.92426 0.93418 0.93715 0.94709 0.95370 0.96014 0.96129 0.97338 0.97360 0.97968 0.99047 0.99605 0.99959 1.00778 1.01488 1.02434 1.03224 1.04255 1.05637 1.07333 1.07997 1.08498 1.09196 1.10972 1.11405 1.12342 1.13680 1.15206 1.16530 1.17289 1.18705 1.19646 1.20672 1.21321 1.22198 1.23916 1.25146 1.26022 1.27217 1.28282 1.28774 1.30145 1.31069 1.31770 1.32173 1.33843 1.35361 1.35804 1.36179 1.37402 1.38559 1.41331 1.42468 1.43975 1.45193 1.46601 1.47794 1.48629 1.49932 1.51400 1.52068 1.52663 1.52986 1.53448 1.54659 1.55716 1.56221 1.56587 1.57138 1.57940 1.59209 1.59507 1.60410 1.60648 1.61683 1.62776 1.63198 1.64616 1.65656 1.66944 1.67190 1.67892 1.68632 1.68988 1.69869 1.70349 1.71232 1.71835 1.72369 1.73129 1.74587 1.75692 1.76193 1.76673 1.76887 1.78361 1.79701 1.80832 1.81484 1.82128 1.82863 1.85260 1.85993 1.86800 1.87250 1.89899 1.90266 1.90583 1.91815 1.93257 1.93823 1.94491 1.95251 1.97192 1.98014 1.99822 2.00198 2.00991 2.01516 2.03250 2.04532 2.06116 2.06793 2.07839 2.08366 2.09740 2.11174 2.11620 2.14147 2.14768 2.17901 2.19272 2.21955 2.22319 2.23446 2.24277 2.25494 2.26561 2.27075 2.27580 2.29437 2.30170 2.30687 2.31246 2.33627 2.34457 2.36364 2.37043 2.38066 2.39087 2.39548 2.40794 2.42014 2.44403 2.44694 2.45342 2.47603 2.49549 2.50997 2.51544 2.52371 2.53146 2.53668 2.55113 2.55542 2.56793 2.58027 2.59611 2.60477 2.60807 2.61172 2.62505 2.63573 2.64692 2.65663 2.66094 2.66961 2.68376 2.68686 2.69300 2.70523 2.71900 2.72286 2.73618 2.74381 2.75738 2.76181 2.77545 2.78433 2.78947 2.79756 2.80717 2.82143 2.83374 2.84035 2.86895 2.87667 2.87994 2.89071 2.89349 2.90993 2.91579 2.92939 2.95135 2.95631 2.96642 2.98625 3.00133 3.01228 3.04262 3.05357 3.07125 3.08843 3.10112 3.12706 3.13662 3.14529 3.15620 3.16597 3.18383 3.19703 3.20829 3.22795 3.26545 3.28622 3.32954 3.35773 3.41088 3.43980 3.48241 3.50959 3.52097 3.54857 3.57840 3.66775 3.67166 3.67618 3.77223 3.78487 3.80197 3.80305 3.81041 3.81358 3.84031 3.84417 3.84887 3.89048 3.96013 3.99674 4.00923 4.05696 4.06397 4.09400 4.11766 4.14427 4.15580 4.19764 4.26110 4.27134 4.30709 4.37344 4.46607 4.65361 4.81005 4.81841 5.10564 5.19966 5.24265 5.43519 5.44004 5.51193 5.56981 5.77624 9.76603 9.82543 23.46740 23.74464 23.82484 23.85264 23.86084 23.88100 23.89653 23.90933 23.93233 23.94896 23.96036 23.97144 24.02033 24.05532 24.14206 25.82395 25.92968 26.10620 26.34556 26.58393 26.73768 35.49175 35.54451 35.68543 49.96923 50.00161 215.75654 215.82880 1-A. Mulliken charges: 1 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 Cl Cl O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.523121 0.426220 0.106941 0.095517 0.168745 -0.087113 -0.120128 -0.411320 0.049159 -0.239868 -0.383082 -0.789096 0.040931 -0.133568 -0.415890 -0.298633 -0.593515 -0.181361 -0.792370 -0.076712 0.475907 -0.084034 0.190448 0.165083 0.184098 0.167930 0.156083 0.198189 0.190700 0.133457 0.146973 0.159075 0.139561 0.142692 0.135251 0.164457 0.151161 0.161270 0.133718 -0.00000 2.28040383e-01 1.06465925e+00 2.46065879e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5796 2.7061 0.6254 2.8373 -156.0189 -143.2769 -146.4329 -12.6834 -2.0739 -0.1574 -7.4427 5.2993 2.1433 -12.6834 -2.0739 -0.1574 5.6570 9.8481 17.4934 21.8485 42.5364 -5.8429 2.9617 6.1978 1.2159 -12.1828 -8278.6336 -3428.2088 -1001.8827 -252.4314 188.4461 -77.5197 -36.4375 -29.5770 -43.0584 -2017.6830 -1474.8066 -707.2960 26.4149 -8.1237 7.1034 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1817.2443608 3.799E-9 4.977E-6 9.4643209,-10.6649769,1.200656,-2.5894988,-0.7749302,-2.4430804 C01 [X(C15H17Cl2N3O2)] -0.8949936 -0.6362119 -0.2006766 0.000005454 0.000004463 -0.000003431 0.000001700 -0.000004737 0.000000409 0.000008551 -0.000005986 -0.000015341 0.000002780 0.000004403 -0.000006826 0.000007990 -0.000002987 -0.000006223 -0.000000389 0.000003617 0.000010821 0.000007671 0.000011942 -0.000004461 -0.000009336 -0.000006054 0.000021995 -0.000005742 -0.000005778 -0.000004968 0.000003584 0.000006839 0.000012022 0.000003364 0.000004193 -0.000001046 -0.000009068 0.000010417 0.000001521 0.000003285 0.000005571 -0.000005077 -0.000000871 -0.000004320 0.000001087 -0.000007285 -0.000001898 0.000008502 0.000000022 -0.000001294 -0.000000402 0.000002298 0.000000682 -0.000003432 0.000003123 -0.000004261 -0.000001227 0.000000034 -0.000000219 0.000002857 -0.000001042 -0.000010127 -0.000001847 0.000001159 0.000003521 -0.000001112 -0.000011062 -0.000007655 0.000005917 -0.000002690 0.000001061 -0.000000170 -0.000002232 -0.000002011 -0.000002848 -0.000000784 -0.000003045 -0.000004224 -0.000000890 -0.000000263 -0.000000256 -0.000000919 -0.000001132 -0.000000383 0.000002048 0.000000186 0.000002427 0.000007042 -0.000000954 0.000001324 -0.000000466 0.000000512 -0.000002210 -0.000000139 0.000001381 -0.000001619 -0.000000676 -0.000001195 0.000001595 -0.000001565 -0.000000708 -0.000000983 -0.000002655 -0.000000037 -0.000002581 -0.000000952 -0.000001904 -0.000002224 0.000001401 0.000001613 0.000001596 -0.000001117 0.000001146 0.000000601 -0.000000277 0.000004453 0.000000001 -0.000001350 0.000000563 0.000000218 325.08539999999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3661,-.5845,-2.0332;1.417,-5.5739,-.2605;-.935,.5407,.9423;-.0912,.9751,-1.1309;1.0921,2.5613,.9038;.6317,3.0706,2.0775;.6123,4.656,.4592;.2118,.3843,.1283;-1.8702,1.414,.2785;-1.5045,1.1865,-1.1843;-3.2837,1.0384,.6827;1.3974,1.1525,.7561;.5399,-1.1069,-.0053;-4.3418,1.9411,.0366;1.4705,-1.617,-.9213;-.0982,-2.0232,.8374;-5.7619,1.5953,.4922;1.7405,-2.9813,-1.0061;.1576,-3.3882,.7765;1.0646,3.5233,-.047;1.0779,-3.8554,-.1538;.3635,4.3255,1.7589;-1.6523,2.449,.5675;-2.0112,.2999,-1.5867;-1.6907,2.0454,-1.8281;-3.3565,1.1025,1.7731;-3.4603,-.009,.4122;2.2831,1.0412,.1331;1.5953,.7494,1.7477;-4.2802,1.8589,-1.0552;-4.122,2.9874,.2786;-.8177,-1.6437,1.5497;-5.8627,1.7042,1.5763;-6.5014,2.2474,.0204;-6.0162,.5618,.2375;2.456,-3.3504,-1.7275;-.3504,-4.0777,1.4377;1.367,3.3411,-1.0657;-.0145,5.0268,2.487; Gaussian 16 GINC-DUBNIO PAULAPLA Optimization propiconazole_RR CONF84 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:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3661,-.5845,-2.0332;1.417,-5.5739,-.2605;-.935,.5407,.9423;-.0912,.9751,-1.1309;1.0921,2.5613,.9038;.6317,3.0706,2.0775;.6123,4.656,.4592;.2118,.3843,.1283;-1.8702,1.414,.2785;-1.5045,1.1865,-1.1843;-3.2837,1.0384,.6827;1.3974,1.1525,.7561;.5399,-1.1069,-.0053;-4.3418,1.9411,.0366;1.4705,-1.617,-.9213;-.0982,-2.0232,.8374;-5.7619,1.5953,.4922;1.7405,-2.9813,-1.0061;.1576,-3.3882,.7765;1.0646,3.5233,-.047;1.0779,-3.8554,-.1538;.3635,4.3255,1.7589;-1.6523,2.449,.5675;-2.0112,.2999,-1.5867;-1.6907,2.0454,-1.8281;-3.3565,1.1025,1.7731;-3.4603,-.009,.4122;2.2831,1.0412,.1331;1.5953,.7494,1.7477;-4.2802,1.8589,-1.0552;-4.122,2.9874,.2786;-.8177,-1.6437,1.5497;-5.8627,1.7042,1.5763;-6.5014,2.2474,.0204;-6.0162,.5618,.2375;2.456,-3.3504,-1.7275;-.3504,-4.0777,1.4377;1.367,3.3411,-1.0657;-.0145,5.0268,2.487; Optimization propiconazole_RR CONF84 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/CONF84/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 1.7619 1.7549 1.415 1.4414 1.4236 1.4301 1.3597 1.4491 1.3529 1.3222 1.3206 1.3639 1.5459 1.5328 1.5249 1.5173 1.0965 1.0976 1.0894 1.5336 1.0947 1.0961 1.0886 1.0885 1.4019 1.3989 1.5309 1.0966 1.0962 1.3933 1.39 1.0813 1.0943 1.093 1.0944 1.389 1.081 1.3896 1.082 1.0781 1.0793 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 39 109.1447 107.742 121.5649 109.48 128.604 102.4833 102.7048 106.8844 109.4524 109.3404 108.4356 111.8508 110.7783 101.2896 109.3785 108.7572 116.2315 110.2392 110.4012 102.8984 110.521 107.9086 111.1888 114.0995 109.9569 112.6327 108.227 108.7167 109.8356 110.3246 106.9173 111.2828 109.2168 107.7862 109.9201 108.989 109.6069 123.5778 119.152 117.2626 112.4386 109.6697 109.2995 109.3594 109.6227 106.2611 122.4488 115.9058 121.6453 122.1997 118.0672 119.7313 110.9663 111.3704 111.0726 107.8137 107.6481 107.805 119.1071 120.2057 120.6872 118.7775 120.8358 120.3865 110.3283 122.5627 127.1044 119.1301 119.867 121.0029 115.0007 121.68 123.3166 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -9.3007 107.9376 -130.5494 26.8053 150.0355 -89.3207 -13.9822 -131.8889 105.6613 30.0484 -88.744 150.9941 -174.2754 -0.5274 96.291 -142.1752 -23.1611 -76.1599 45.3739 164.388 0.5333 -178.7387 173.7142 -5.5578 0.3707 -179.0484 -0.2826 178.948 -0.0659 179.3424 -58.6036 -179.7267 60.1299 57.6548 -63.4684 176.3883 -179.2454 59.6314 -60.5119 168.7267 -12.3035 50.5376 -130.4927 -70.5649 108.4049 -34.0866 84.2384 -150.703 -152.4828 -34.1579 90.9007 80.943 -160.732 -35.6735 178.9403 57.3157 -58.4721 -67.1896 171.1859 55.3981 59.3036 -62.3209 -178.1087 -177.6384 60.4584 -55.6613 -56.9313 -178.8345 65.0458 60.6816 -61.2216 -177.3414 -0.2832 179.8224 -179.2711 0.8346 -179.5953 0.8969 -0.5609 179.9314 59.9764 -179.9081 -59.7318 -177.9444 -57.8289 62.3474 -61.817 58.2984 178.4748 179.5766 -0.4746 -0.5225 179.4263 -0.0214 -179.8568 179.4784 -0.357 179.9782 -0.0954 0.0297 179.956 -179.713 0.3611 0.1232 -179.8026 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00219 0.00275 0.00331 0.00351 0.00407 0.00549 0.00663 0.00799 0.00854 0.01305 0.01742 0.01784 0.02107 0.02301 0.02414 0.02499 0.02715 0.03038 0.03399 0.03580 0.03674 0.03765 0.03848 0.03874 0.03976 0.04272 0.04353 0.04568 0.04598 0.04747 0.05132 0.05228 0.05787 0.05929 0.06887 0.07222 0.07265 0.07312 0.08235 0.09096 0.09398 0.09954 0.10053 0.10560 0.10786 0.11318 0.11564 0.11605 0.11807 0.12179 0.12275 0.12441 0.13316 0.13857 0.15291 0.15939 0.16017 0.16126 0.17486 0.17659 0.18405 0.19368 0.20134 0.20575 0.21421 0.21862 0.22070 0.23354 0.23951 0.24655 0.25129 0.25613 0.25828 0.26346 0.27905 0.28713 0.29430 0.30023 0.30534 0.31271 0.31773 0.32072 0.32550 0.32807 0.32967 0.33122 0.33227 0.33430 0.33673 0.34153 0.34378 0.34417 0.34917 0.35158 0.36109 0.36347 0.36482 0.36763 0.37031 0.37248 0.38353 0.39297 0.41201 0.42791 0.45209 0.45768 0.46356 0.50346 0.50841 0.53311 0.60037 Angle between quadratic step and forces= 71.95 degrees. 1 2 0.00016584 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 3.32958 3.31624 2.67389 2.72391 2.69013 2.70246 2.56948 2.73834 2.55657 2.49853 2.49551 2.57740 2.92128 2.89649 2.88165 2.86736 2.07214 2.07420 2.05867 2.89803 2.06874 2.07137 2.05719 2.05693 2.64917 2.64352 2.89298 2.07220 2.07157 2.63304 2.62680 2.04328 2.06784 2.06550 2.06811 2.62486 2.04284 2.62589 2.04463 2.03727 2.03954 1.90493 1.88045 2.12171 1.91079 2.24456 1.78867 1.79254 1.86548 1.91030 1.90835 1.89256 1.95216 1.93345 1.76784 1.90901 1.89817 2.02862 1.92404 1.92686 1.79592 1.92896 1.88336 1.94061 1.99141 1.91911 1.96581 1.88892 1.89746 1.91699 1.92553 1.86606 1.94225 1.90619 1.88122 1.91847 1.90222 1.91300 2.15684 2.07960 2.04662 1.96242 1.91410 1.90764 1.90868 1.91328 1.85461 2.13713 2.02294 2.12311 2.13279 2.06066 2.08971 1.93673 1.94378 1.93858 1.88170 1.87881 1.88155 2.07881 2.09799 2.10639 2.07306 2.10898 2.10114 1.92559 2.13912 2.21839 2.07921 2.09207 2.11190 2.00714 2.12372 2.15228 -0.16233 1.88387 -2.27852 0.46784 2.61861 -1.55894 -0.24404 -2.30189 1.84414 0.52444 -1.54888 2.63534 -3.04168 -0.00920 1.68059 -2.48142 -0.40424 -1.32924 0.79192 2.86911 0.00931 -3.11958 3.03188 -0.09700 0.00647 -3.12498 -0.00493 3.12323 -0.00115 3.13012 -1.02283 -3.13682 1.04947 1.00627 -1.10773 3.07856 -3.12842 1.04076 -1.05613 2.94484 -0.21474 0.88205 -2.27753 -1.23159 1.89202 -0.59492 1.47024 -2.63026 -2.66133 -0.59617 1.58652 1.41272 -2.80530 -0.62262 3.12310 1.00035 -1.02053 -1.17268 2.98776 0.96688 1.03504 -1.08771 -3.10858 -3.10037 1.05520 -0.97147 -0.99364 -3.12125 1.13526 1.05909 -1.06852 -3.09519 -0.00494 3.13849 -3.12887 0.01457 -3.13453 0.01565 -0.00979 3.14039 1.04679 -3.13999 -1.04252 -3.10572 -1.00930 1.08817 -1.07891 1.01750 3.11497 3.13420 -0.00828 -0.00912 3.13158 -0.00037 -3.13909 3.13249 -0.00623 3.14121 -0.00167 0.00052 3.14083 -3.13658 0.00630 0.00215 -3.13815 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00002 -0.00006 0.00002 0.00005 0.00000 0.00003 -0.00003 -0.00000 -0.00001 0.00001 0.00002 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00004 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00009 -0.00001 -0.00006 -0.00001 0.00000 -0.00004 0.00001 0.00000 0.00006 -0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00006 -0.00004 0.00001 -0.00001 0.00002 -0.00000 -0.00000 -0.00001 0.00005 -0.00003 0.00004 -0.00005 0.00006 -0.00007 0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00004 -0.00004 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00004 0.00001 0.00006 0.00006 0.00011 0.00008 -0.00011 -0.00018 -0.00014 0.00015 0.00017 0.00021 0.00005 0.00001 -0.00036 -0.00042 -0.00049 -0.00031 -0.00036 -0.00044 0.00004 -0.00001 -0.00001 -0.00006 -0.00005 0.00002 -0.00006 -0.00001 0.00007 0.00000 0.00008 0.00013 0.00020 0.00008 0.00012 0.00020 0.00003 0.00007 0.00015 -0.00012 -0.00011 -0.00009 -0.00008 -0.00001 -0.00000 -0.00012 -0.00012 -0.00015 -0.00013 -0.00014 -0.00016 -0.00014 -0.00014 -0.00016 0.00003 0.00003 0.00004 0.00002 0.00003 0.00003 0.00003 0.00004 0.00005 0.00003 0.00002 0.00003 0.00002 0.00001 0.00002 0.00000 -0.00000 0.00001 0.00006 0.00004 0.00004 0.00003 -0.00003 -0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00000 -0.00000 -0.00000 -0.00003 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00002 0.00003 0.00000 0.00001 0.00004 0.00002 -0.00006 0.00002 0.00005 0.00000 0.00003 -0.00003 -0.00000 -0.00001 0.00001 0.00002 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00004 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00009 -0.00001 -0.00006 -0.00001 0.00000 -0.00004 0.00001 0.00000 0.00006 -0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00006 -0.00004 0.00001 -0.00001 0.00002 -0.00000 -0.00000 -0.00001 0.00005 -0.00003 0.00004 -0.00005 0.00006 -0.00007 0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00004 -0.00004 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00004 0.00001 0.00006 0.00006 0.00011 0.00008 -0.00011 -0.00018 -0.00014 0.00015 0.00017 0.00021 0.00005 0.00001 -0.00036 -0.00042 -0.00049 -0.00031 -0.00036 -0.00044 0.00004 -0.00001 -0.00001 -0.00006 -0.00005 0.00002 -0.00006 -0.00001 0.00007 0.00000 0.00008 0.00013 0.00020 0.00008 0.00012 0.00020 0.00003 0.00007 0.00015 -0.00012 -0.00011 -0.00009 -0.00008 -0.00001 -0.00000 -0.00012 -0.00012 -0.00015 -0.00013 -0.00014 -0.00016 -0.00014 -0.00014 -0.00016 0.00003 0.00003 0.00004 0.00002 0.00003 0.00003 0.00003 0.00004 0.00005 0.00003 0.00002 0.00003 0.00002 0.00001 0.00002 0.00000 -0.00000 0.00001 0.00006 0.00004 0.00004 0.00003 -0.00003 -0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00000 -0.00000 -0.00000 -0.00003 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00002 0.00003 0.00000 0.00001 3.32962 3.31626 2.67383 2.72393 2.69018 2.70246 2.56951 2.73831 2.55657 2.49853 2.49552 2.57742 2.92129 2.89650 2.88162 2.86735 2.07214 2.07421 2.05867 2.89803 2.06875 2.07138 2.05720 2.05694 2.64916 2.64353 2.89298 2.07221 2.07158 2.63305 2.62679 2.04329 2.06784 2.06551 2.06811 2.62486 2.04284 2.62590 2.04463 2.03727 2.03954 1.90495 1.88041 2.12170 1.91079 2.24456 1.78866 1.79253 1.86547 1.91039 1.90834 1.89250 1.95215 1.93345 1.76780 1.90902 1.89817 2.02868 1.92403 1.92684 1.79590 1.92897 1.88336 1.94059 1.99147 1.91907 1.96582 1.88891 1.89748 1.91699 1.92552 1.86605 1.94230 1.90616 1.88127 1.91842 1.90228 1.91293 2.15687 2.07958 2.04660 1.96244 1.91410 1.90764 1.90868 1.91327 1.85459 2.13713 2.02292 2.12313 2.13280 2.06067 2.08968 1.93673 1.94379 1.93859 1.88170 1.87881 1.88154 2.07880 2.09798 2.10640 2.07306 2.10897 2.10115 1.92560 2.13916 2.21835 2.07922 2.09207 2.11190 2.00715 2.12372 2.15227 -0.16229 1.88387 -2.27845 0.46790 2.61872 -1.55886 -0.24415 -2.30207 1.84400 0.52459 -1.54870 2.63556 -3.04163 -0.00920 1.68023 -2.48184 -0.40473 -1.32955 0.79156 2.86867 0.00935 -3.11959 3.03187 -0.09706 0.00642 -3.12496 -0.00500 3.12323 -0.00108 3.13012 -1.02274 -3.13670 1.04967 1.00635 -1.10761 3.07876 -3.12839 1.04084 -1.05598 2.94471 -0.21485 0.88195 -2.27761 -1.23160 1.89202 -0.59504 1.47011 -2.63041 -2.66146 -0.59630 1.58636 1.41258 -2.80544 -0.62278 3.12312 1.00038 -1.02049 -1.17266 2.98779 0.96691 1.03508 -1.08766 -3.10854 -3.10035 1.05522 -0.97144 -0.99362 -3.12124 1.13528 1.05909 -1.06852 -3.09518 -0.00489 3.13853 -3.12883 0.01459 -3.13456 0.01562 -0.00981 3.14038 1.04679 -3.13998 -1.04251 -3.10570 -1.00929 1.08819 -1.07891 1.01750 3.11497 3.13418 -0.00830 -0.00913 3.13158 -0.00038 -3.13908 3.13248 -0.00622 3.14120 -0.00168 0.00050 3.14080 -3.13656 0.00633 0.00215 -3.13814 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.001120 0.000166 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.483195e-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 1.7619 1.7549 1.415 1.4414 1.4236 1.4301 1.3597 1.4491 1.3529 1.3222 1.3206 1.3639 1.5459 1.5328 1.5249 1.5173 1.0965 1.0976 1.0894 1.5336 1.0947 1.0961 1.0886 1.0885 1.4019 1.3989 1.5309 1.0966 1.0962 1.3933 1.39 1.0813 1.0943 1.093 1.0944 1.389 1.081 1.3896 1.082 1.0781 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 109.1447 107.742 121.5649 109.48 128.604 102.4833 102.7048 106.8844 109.4524 109.3404 108.4356 111.8508 110.7783 101.2896 109.3785 108.7572 116.2315 110.2392 110.4012 102.8984 110.521 107.9086 111.1888 114.0995 109.9569 112.6327 108.227 108.7167 109.8356 110.3246 106.9173 111.2828 109.2168 107.7862 109.9201 108.989 109.6069 123.5778 119.152 117.2626 112.4386 109.6697 109.2995 109.3594 109.6227 106.2611 122.4488 115.9058 121.6453 122.1997 118.0672 119.7313 110.9663 111.3704 111.0726 107.8137 107.6481 107.805 119.1071 120.2057 120.6872 118.7775 120.8358 120.3865 110.3283 122.5627 127.1044 119.1301 119.867 121.0029 115.0007 121.68 123.3166 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -9.3007 107.9376 -130.5494 26.8053 150.0355 -89.3207 -13.9822 -131.8889 105.6613 30.0484 -88.744 150.9941 -174.2754 -0.5274 96.291 -142.1752 -23.1611 -76.1599 45.3739 164.388 0.5333 -178.7387 173.7142 -5.5578 0.3707 -179.0484 -0.2826 178.948 -0.0659 179.3424 -58.6036 -179.7267 60.1299 57.6548 -63.4684 176.3883 -179.2454 59.6314 -60.5119 168.7267 -12.3035 50.5376 -130.4927 -70.5649 108.4049 -34.0866 84.2384 -150.703 -152.4828 -34.1579 90.9007 80.943 -160.732 -35.6735 178.9403 57.3157 -58.4721 -67.1896 171.1859 55.3981 59.3036 -62.3209 -178.1087 -177.6384 60.4584 -55.6613 -56.9313 -178.8345 65.0458 60.6816 -61.2216 -177.3414 -0.2832 179.8224 -179.2711 0.8346 -179.5953 0.8969 -0.5609 179.9314 59.9764 -179.9081 -59.7318 -177.9444 -57.8289 62.3474 -61.817 58.2984 178.4748 179.5766 -0.4746 -0.5225 179.4263 -0.0214 -179.8568 179.4784 -0.357 179.9782 -0.0954 0.0297 179.956 -179.713 0.3611 0.1232 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2130.0825741034 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 -0.0465880163 0.000000 5.379339 0.000000 4.584416 6.660943 0.000000 3.047134 6.776624 2.280063 0.000000 4.488402 8.224610 2.862410 2.838380 0.000000 5.767674 8.989531 3.184904 3.899681 1.359709 0.000000 6.062277 10.286762 4.422987 4.070904 2.194422 2.265527 0.000000 3.201854 6.091372 1.414962 1.423556 2.472992 3.345406 4.303147 0.000000 5.223469 7.741284 1.441429 2.311718 3.237733 3.498653 4.087360 2.327575 0.000000 4.340418 7.422429 2.294267 1.430080 3.604606 4.330471 4.384047 2.304861 1.524903 0.000000 6.475373 8.167593 2.414840 3.672238 4.638527 4.626649 5.321276 3.599135 1.517340 2.583223 0.000000 3.425800 6.802882 2.418414 2.409997 1.449067 2.451810 3.602623 1.545874 3.312634 3.491058 4.683019 0.000000 2.778536 4.559468 2.405823 2.449505 3.819399 4.668901 5.782084 1.532758 3.499144 3.290798 4.437956 2.533814 0.000000 7.460504 9.472480 3.793085 4.512645 5.537533 5.493368 5.665059 4.813249 2.538717 3.179638 1.533571 5.837596 5.755238 0.000000 1.761939 4.012076 3.730315 3.033500 4.575247 5.627628 6.480206 2.586778 4.667657 4.096334 5.676857 3.238719 1.401880 6.881923 0.000000 4.047566 4.013588 2.699115 3.586696 4.737023 5.293188 6.727546 2.528873 3.907275 4.045674 4.420981 3.511192 1.398888 5.862198 2.391395 0.000000 8.785988 10.173567 4.961183 5.930916 6.933938 6.750368 7.070999 6.106043 3.901715 4.593757 2.547104 7.177749 6.874697 1.530901 8.038946 6.729820 0.000000 2.681600 2.717009 4.833132 4.361663 5.898250 6.882147 7.858035 3.866697 5.831462 5.285133 6.652256 4.506856 2.440556 7.893754 1.393345 2.774347 8.914913 0.000000 4.542271 2.727484 4.081379 4.768485 6.023806 6.605563 8.063263 3.828166 5.236465 5.247381 5.607660 4.706933 2.441609 7.013764 2.782663 1.390041 7.743129 2.418386 0.000000 4.744784 9.106560 3.724584 3.000602 1.352881 2.214944 1.320567 3.257451 3.628815 3.654363 5.061097 2.525157 4.660042 5.633775 5.229892 5.735677 7.113936 6.609585 7.019196 0.000000 3.986256 1.754877 4.957808 5.065174 6.503389 7.290299 8.546197 4.336534 6.053537 5.757799 6.608585 5.099974 2.804626 7.937853 2.398684 2.392242 8.769899 1.389017 1.389561 7.379522 0.000000 6.519082 10.158082 4.083782 4.447750 2.091442 1.322168 1.363901 4.267835 3.957033 4.690988 5.026470 3.484548 5.714433 5.549045 6.612260 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7.067751 5.998546 5.222689 5.902552 5.213728 7.543230 8.092213 2.480898 7.989614 8.935852 7.420605 4.292258 0.000000 4.164711 8.951444 4.143980 2.779944 2.136010 3.239338 2.150317 3.391505 3.999991 3.591907 5.476102 2.847760 4.646842 5.980386 4.961271 5.877412 7.502975 6.333706 7.080882 1.078076 7.259816 3.155006 3.546653 4.575227 3.407287 5.948202 6.058875 2.750581 3.831921 5.838426 5.662270 6.038328 7.869357 8.017869 7.995802 6.811697 8.015855 0.000000 7.588545 11.044161 4.833020 5.432393 3.131974 2.100428 2.154559 5.212181 4.623166 5.517846 5.463570 4.472034 6.643904 5.852515 7.613245 7.240908 6.984743 8.911297 8.588768 3.137857 9.330669 1.079276 3.607187 6.551768 5.506257 5.203754 6.445006 5.167641 4.629631 6.385802 5.090011 6.783773 6.787486 7.475857 7.811305 9.697497 9.170879 4.167897 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 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0.3347503 0.1467359 0.1173095 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= 2.15D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.54D-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= 614 613 613 613 614 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24436080832 -1817.24436081 1 1.811390688509e+03 -8.535933194576e+03 2.777262159171e+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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12064 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 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= 790000000 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 76.84% of shell-pairs survive, threshold= 0.20 IRatSp=77. 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= 2.53D+02 6.67D+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= 5.73D+01 1.17D+00. 117 vectors produced by pass 2 Test12= 4.54D-14 1.00D-09 XBig12= 5.16D-01 5.79D-02. 117 vectors produced by pass 3 Test12= 4.54D-14 1.00D-09 XBig12= 2.91D-03 3.48D-03. 117 vectors produced by pass 4 Test12= 4.54D-14 1.00D-09 XBig12= 8.44D-06 2.15D-04. 110 vectors produced by pass 5 Test12= 4.54D-14 1.00D-09 XBig12= 1.51D-08 1.09D-05. 47 vectors produced by pass 6 Test12= 4.54D-14 1.00D-09 XBig12= 2.39D-11 3.80D-07. 3 vectors produced by pass 7 Test12= 4.54D-14 1.00D-09 XBig12= 3.14D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 745 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.755 12.255 206.322 -2.224 -23.976 180.578 386.739 20.838 299.139 -1.554 -58.491 307.085 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT118784S Thu Sep 2 11:04:18 2021 -101.56933 -101.56916 -19.15576 -19.15274 -14.40736 -14.34301 -14.30999 -10.31403 -10.26624 -10.26135 -10.24255 -10.24225 -10.23961 -10.23479 -10.22154 -10.21850 -10.21207 -10.20691 -10.20628 -10.18385 -10.18340 -10.17067 -9.48404 -9.48388 -7.24873 -7.24853 -7.23893 -7.23870 -7.23831 -7.23827 -1.12180 -1.08665 -1.02266 -0.92745 -0.91469 -0.89074 -0.85814 -0.84795 -0.82973 -0.79696 -0.77043 -0.75460 -0.74119 -0.70318 -0.65951 -0.65077 -0.63585 -0.62621 -0.61253 -0.60227 -0.59585 -0.55601 -0.55071 -0.53772 -0.51801 -0.50258 -0.49600 -0.48370 -0.47871 -0.47286 -0.46603 -0.45726 -0.45322 -0.44275 -0.43971 -0.43141 -0.42818 -0.42309 -0.41753 -0.40537 -0.39511 -0.39313 -0.37953 -0.37742 -0.36446 -0.35631 -0.35247 -0.34476 -0.33931 -0.33592 -0.33417 -0.32747 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23.93233 23.94896 23.96036 23.97144 24.02033 24.05532 24.14206 25.82395 25.92968 26.10620 26.34556 26.58393 26.73768 35.49175 35.54451 35.68543 49.96923 50.00161 215.75654 215.82880 1-A. Mulliken charges: 1 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 Cl Cl O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.523121 0.426220 0.106941 0.095517 0.168745 -0.087113 -0.120128 -0.411320 0.049159 -0.239868 -0.383082 -0.789096 0.040931 -0.133568 -0.415890 -0.298633 -0.593515 -0.181361 -0.792370 -0.076712 0.475907 -0.084034 0.190448 0.165083 0.184098 0.167930 0.156083 0.198189 0.190700 0.133457 0.146973 0.159075 0.139561 0.142692 0.135251 0.164457 0.151161 0.161270 0.133718 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl O O N N N C C C C C C C C C C C C C C C 0.523121 0.426220 0.106941 0.095517 0.168745 -0.087113 -0.120128 -0.411320 0.239607 0.109313 -0.059069 -0.400207 0.040931 0.146863 -0.415890 -0.139558 -0.176012 -0.016904 -0.641209 0.084559 0.475907 0.049683 0.00000 2.28039917e-01 1.06465897e+00 2.46066292e-01 2.87754923e+02 1.22554637e+01 2.06321948e+02 -2.22413543e+00 -2.39756590e+01 1.80578425e+02 -2.6897 -0.0012 -0.0004 0.0020 1.8630 5.1189 24.3510 31.3172 40.4943 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 24.3504 31.3158 40.4923 56.5477 66.6516 73.5725 89.8467 107.8475 126.7037 143.3531 156.7569 169.2576 179.7155 194.1901 240.8460 254.5830 275.1380 296.8638 308.0031 323.6452 373.5776 382.0936 403.9056 411.1614 462.9383 491.3038 507.3337 536.8503 575.3979 638.4363 657.2512 675.9746 682.0897 692.9014 722.5507 754.3874 762.2210 804.1735 816.9402 844.2288 860.7016 867.3483 886.9155 888.0586 897.1710 913.3819 933.0512 972.3355 980.5378 987.8439 1002.9616 1022.3745 1032.3200 1049.9765 1060.3514 1067.4356 1078.0646 1108.5660 1121.6498 1153.2510 1158.4673 1164.5270 1171.7476 1183.6400 1209.2164 1224.6346 1232.1912 1246.6830 1273.1836 1289.0530 1304.8261 1306.9529 1307.5801 1333.2241 1344.9727 1357.5239 1371.5268 1387.9704 1392.3121 1401.4061 1407.3404 1418.6476 1434.0458 1453.6532 1474.1339 1494.2811 1495.9900 1498.4620 1501.6339 1508.6505 1514.2480 1539.0552 1590.4797 1622.3936 3001.0574 3008.1438 3016.4995 3019.7181 3027.0554 3033.2664 3066.7964 3083.5644 3089.3029 3099.0162 3116.6072 3157.1486 3199.6615 3213.9566 3216.1129 3245.3464 3261.1750 5.3419 8.2691 6.8811 5.6682 4.5263 2.0240 3.0944 4.1354 2.9350 5.0846 4.8958 6.0178 4.8615 13.1754 7.9037 1.1409 6.9962 7.0035 6.5069 3.3205 3.4704 3.4657 9.8347 3.2228 3.6477 2.3452 7.6964 5.2166 4.6093 4.5068 3.6508 4.6978 5.5244 3.7481 5.1912 4.9292 1.1055 6.5557 6.7923 1.4478 1.4616 1.5890 1.4527 2.3417 1.4047 1.7071 2.6296 6.0142 3.3729 1.5339 1.9672 4.5125 2.5958 5.2729 3.0658 2.8293 3.7670 2.2925 2.9238 3.0799 2.0912 2.0620 1.7094 2.1766 1.8627 1.6804 1.7394 2.0378 1.3073 1.4688 3.0413 1.4557 3.9497 1.2064 1.5183 1.8623 1.2519 1.5238 2.6067 1.4817 2.8753 1.2425 1.5258 2.8622 1.2611 1.0639 2.4521 1.0662 1.0389 1.0898 1.0963 3.9807 7.6293 6.2769 1.0703 1.0599 1.0629 1.0440 1.0764 1.0958 1.1032 1.1028 1.1013 1.0584 1.0974 1.1082 1.0897 1.0926 1.0937 1.0971 1.1000 0.0019 0.0048 0.0066 0.0107 0.0118 0.0065 0.0147 0.0283 0.0278 0.0616 0.0709 0.1016 0.0925 0.2927 0.2701 0.0436 0.3120 0.3636 0.3637 0.2049 0.2854 0.2981 0.9453 0.3210 0.4606 0.3335 1.1671 0.8858 0.8991 1.0823 0.9292 1.2647 1.5143 1.0602 1.5968 1.6528 0.3784 2.4979 2.6709 0.6080 0.6379 0.7043 0.6733 1.0881 0.6662 0.8391 1.3488 3.3501 1.9107 0.8819 1.1659 2.7790 1.6299 3.4250 2.0309 1.8994 2.5795 1.6599 2.1673 2.4134 1.6535 1.6476 1.3828 1.7966 1.6048 1.4848 1.5560 1.8661 1.2486 1.4379 3.0508 1.4651 3.9788 1.2635 1.6182 2.0221 1.3875 1.7295 2.9773 1.7145 3.3553 1.4733 1.8488 3.5634 1.6146 1.3996 3.2333 1.4105 1.3803 1.4614 1.4811 5.5555 11.3708 9.7343 5.6792 5.6509 5.6986 5.6091 5.8113 5.9402 6.1134 6.1780 6.1926 5.9888 6.2800 6.5083 6.5730 6.6498 6.6653 6.8083 6.8924 0.4277 0.3613 0.4624 1.2658 1.1475 0.5257 0.0900 0.6073 3.0946 0.0334 0.2245 0.1054 0.4801 0.5402 0.8947 0.0007 4.2239 2.6473 0.2163 0.0672 0.3574 1.0169 4.5758 1.3943 5.9275 1.8579 32.0713 6.1954 3.7078 8.7068 3.2303 20.9815 7.0089 19.1157 2.9739 9.7781 2.7102 61.8648 13.1996 26.3427 18.7078 1.0421 12.3715 14.2264 7.2687 2.1380 22.3883 0.6298 39.1200 5.2885 23.8888 25.9762 13.8778 99.9223 42.8198 9.7344 31.5078 32.9631 58.1245 69.9576 24.4744 23.4623 26.1905 46.9398 34.4821 8.5242 40.9281 55.6340 0.2328 10.7889 38.1273 1.5567 5.4591 0.8794 0.6828 0.4675 2.4913 0.1090 18.7460 4.3708 25.8442 3.5665 2.2063 27.3716 4.5497 1.9054 64.9885 1.8584 9.1010 6.7872 3.2641 66.1479 24.6611 75.0384 37.2764 14.3596 6.0566 29.7329 38.5970 11.1898 14.8014 65.4674 35.4008 8.5154 18.2807 1.1992 0.2394 1.2056 1.8326 2.8771 1.3888 -0.00 -0.03 -0.04 -0.07 0.14 0.08 -0.05 -0.08 -0.05 -0.02 -0.05 -0.03 -0.03 -0.07 0.01 -0.04 -0.09 0.01 -0.02 -0.07 0.04 -0.03 -0.06 -0.04 0.01 0.00 -0.02 0.04 -0.00 -0.03 0.10 0.02 -0.03 -0.03 -0.07 -0.01 -0.03 -0.04 -0.04 0.19 0.13 0.02 -0.02 -0.01 -0.02 -0.05 -0.02 -0.02 0.31 0.15 0.02 -0.04 0.04 0.01 -0.06 0.03 0.01 -0.02 -0.06 0.02 -0.06 0.06 0.03 -0.03 -0.09 0.03 -0.03 0.05 0.03 0.09 -0.03 -0.06 0.06 0.05 0.00 0.05 0.01 -0.02 0.16 -0.05 -0.10 -0.02 -0.06 -0.01 -0.04 -0.08 -0.02 0.24 0.12 0.01 0.13 0.20 0.07 -0.06 -0.04 -0.03 0.26 0.17 0.03 0.37 0.24 0.05 0.37 0.08 -0.03 -0.03 0.06 0.02 -0.08 0.05 0.02 -0.00 -0.05 0.02 -0.04 -0.11 0.04 0.01 0.15 0.20 -0.04 -0.03 -0.16 -0.04 -0.05 0.05 -0.04 -0.04 0.05 0.03 -0.03 -0.05 0.14 -0.06 -0.15 -0.05 0.01 -0.24 -0.02 -0.03 0.06 -0.02 -0.02 0.06 -0.02 -0.03 0.06 0.02 -0.01 0.06 0.03 -0.04 0.07 -0.03 0.00 0.06 0.07 0.03 0.11 -0.01 0.07 0.10 -0.05 -0.07 -0.04 0.13 0.05 0.14 -0.01 0.06 0.04 -0.05 -0.07 -0.10 -0.09 0.01 -0.11 -0.03 -0.01 -0.06 0.08 -0.04 -0.26 -0.04 -0.00 0.07 -0.00 -0.04 0.05 -0.02 -0.01 0.06 -0.02 -0.01 0.07 0.05 -0.05 0.03 -0.01 -0.03 0.15 0.13 -0.08 0.10 0.10 0.01 0.10 0.04 0.08 0.13 -0.06 -0.12 -0.07 0.10 0.08 0.15 0.17 0.09 0.17 0.17 0.01 0.12 0.00 0.11 0.07 -0.07 -0.13 -0.17 -0.19 0.03 -0.06 0.15 -0.05 -0.36 0.11 -0.08 -0.03 -0.03 0.13 0.01 0.00 -0.11 0.03 0.06 -0.04 0.07 -0.05 0.01 0.04 0.05 0.01 -0.04 -0.16 0.32 -0.04 0.02 -0.09 0.05 0.03 -0.07 0.05 0.08 -0.02 0.04 0.02 -0.09 -0.01 -0.02 -0.11 0.11 0.02 -0.08 0.00 0.01 -0.07 -0.04 0.05 -0.05 -0.02 -0.03 -0.05 0.01 -0.04 -0.10 -0.13 0.03 0.01 -0.02 -0.04 0.00 0.00 -0.17 0.19 0.04 -0.01 0.04 -0.00 -0.02 0.20 -0.08 0.02 -0.08 0.10 0.10 -0.01 -0.02 0.10 0.02 0.08 0.01 -0.14 -0.02 0.01 -0.07 -0.05 -0.11 -0.12 0.20 0.04 -0.20 0.12 0.03 0.01 -0.03 0.03 -0.10 0.02 -0.05 -0.07 0.02 -0.06 -0.18 -0.14 -0.04 -0.08 -0.15 -0.06 -0.06 -0.19 0.06 0.03 -0.03 -0.08 0.02 0.01 -0.27 0.23 0.09 0.03 0.25 -0.15 0.04 -0.10 -0.09 -0.01 -0.05 -0.10 -0.03 0.01 0.08 -0.04 0.04 0.09 0.02 0.01 0.04 0.07 -0.08 -0.03 0.00 -0.10 -0.08 -0.02 0.03 0.10 -0.02 0.04 0.07 -0.02 0.05 0.08 0.01 0.04 0.02 0.02 0.03 0.09 -0.02 0.06 0.10 -0.03 0.10 -0.07 0.01 -0.03 -0.01 -0.05 0.15 0.20 0.02 0.09 -0.18 0.01 -0.05 -0.07 -0.05 0.13 0.16 -0.02 -0.01 0.00 -0.02 0.02 0.01 0.06 -0.14 -0.10 -0.03 0.05 0.08 -0.01 0.05 0.06 -0.02 0.07 0.08 0.08 0.00 0.00 0.01 0.03 0.05 0.01 0.03 0.09 0.04 0.04 0.10 -0.09 0.16 -0.05 -0.03 0.11 -0.09 -0.07 0.21 0.29 0.08 0.03 -0.20 -0.01 0.15 -0.25 0.02 0.09 -0.17 0.03 -0.13 -0.17 -0.07 0.20 0.23 -0.06 0.05 0.04 0.09 -0.22 -0.16 0.03 0.00 0.04 -0.03 0.03 -0.05 -0.00 -0.03 0.04 -0.02 -0.07 0.02 0.01 -0.02 -0.03 -0.04 0.28 0.08 0.03 -0.09 -0.04 -0.01 -0.04 0.03 0.00 -0.03 0.04 -0.01 -0.06 0.04 0.05 -0.02 0.03 0.01 -0.02 -0.00 -0.01 -0.02 0.04 -0.02 0.01 -0.09 0.01 0.00 0.03 -0.03 -0.02 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF84/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 CONF84 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 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2.085761 4.576873 5.299863 5.481319 2.808982 2.177160 1.097618 2.704547 4.223068 3.314786 3.280257 4.029889 3.864282 4.479624 5.017837 4.887735 4.713986 5.372395 5.747867 3.064008 0.000000 4.839058 8.376706 3.241901 2.046960 3.933699 4.658191 4.165508 3.194738 2.206527 1.089401 3.139376 4.124530 4.270239 3.242882 4.922289 5.118061 4.707498 6.141372 6.302658 3.598359 6.729651 4.720752 2.429659 1.791035 0.000000 7.076882 8.455565 2.620975 4.371709 4.761721 4.457810 5.486842 3.994231 2.130698 3.490443 1.094732 4.861665 4.819327 2.165553 6.160804 4.611089 2.769383 7.097913 5.788598 5.359034 6.925184 4.922057 2.484185 3.707025 4.078325 0.000000 6.344965 7.430283 2.638266 3.834174 5.251007 5.385368 6.192837 3.704036 2.138038 2.793431 1.096124 5.006434 4.169064 2.172802 5.355096 3.942296 2.806695 6.155829 4.963914 5.758725 5.975862 5.934932 3.055360 2.488121 3.517257 1.760194 0.000000 2.709706 6.683190 3.355760 2.690542 2.079260 3.259811 3.995575 2.172914 4.172522 4.012802 5.593834 1.088619 2.769903 6.686407 2.972860 3.944238 8.071982 4.215774 4.954888 2.770910 5.050918 4.136963 4.202121 4.684893 4.543743 5.873510 5.845281 0.000000 4.082713 6.637012 2.663552 3.343839 2.061115 2.534779 4.229360 2.160912 3.822266 4.289106 5.002207 1.088479 2.762807 6.292591 3.569166 3.374024 7.511270 4.639280 4.486648 3.346170 5.008836 3.782248 3.850748 4.932240 5.026277 4.964398 5.283721 1.779080 0.000000 7.148485 9.398803 4.113105 4.281913 5.761310 5.950510 5.835556 4.873737 2.790094 2.858872 2.164802 6.001199 5.755993 1.096562 6.720950 6.011844 2.158491 7.725225 7.112036 5.687970 7.885187 5.963795 3.144356 2.803817 2.708805 3.069948 2.512911 6.719898 6.603635 0.000000 7.758844 10.211219 4.072342 4.720586 5.268765 5.083426 5.023051 5.057772 2.747084 3.497827 2.159817 5.835985 6.211099 1.096227 7.342857 6.450615 2.161607 8.464371 7.694898 5.224393 8.605331 4.909385 2.544203 3.893289 3.352172 2.524432 3.071574 6.695855 6.313043 1.754242 0.000000 4.908748 4.870056 2.270417 3.817341 4.663389 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7.259816 3.155006 3.546653 4.575227 3.407287 5.948202 6.058875 2.750581 3.831921 5.838426 5.662270 6.038328 7.869357 8.017869 7.995802 6.811697 8.015855 0.000000 7.588545 11.044161 4.833020 5.432393 3.131974 2.100428 2.154559 5.212181 4.623166 5.517846 5.463570 4.472034 6.643904 5.852515 7.613245 7.240908 6.984743 8.911297 8.588768 3.137857 9.330669 1.079276 3.607187 6.551768 5.506257 5.203754 6.445006 5.167641 4.629631 6.385802 5.090011 6.783773 6.787486 7.475857 7.811305 9.697497 9.170879 4.167897 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:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8789,-2.0779,1.6384;5.6856,1.0508,-.5197;-.9578,.6223,-.7447;-.6799,-.4731,1.2356;-1.9187,-2.074,-.7541;-2.7456,-1.7945,-1.7966;-3.9282,-2.5757,-.0292;-.216,-.4009,-.1083;-2.0288,1.0403,.1246;-1.4498,.7039,1.4946;-2.3425,2.5028,-.1302;-.5063,-1.753,-.7991;1.2776,-.0639,-.1789;-3.4938,3.0199,.7409;2.2619,-.7477,.5483;1.7048,.9652,-1.0247;-3.8448,4.4793,.4395;3.6101,-.4096,.4507;3.044,1.318,-1.1441;-2.6475,-2.5316,.2898;3.9878,.6241,-.3968;-3.9335,-2.1161,-1.3133;-2.9098,.4195,-.0777;-.8049,1.5124,1.8622;-2.1991,.4555,2.2454;-2.5963,2.6192,-1.1887;-1.436,3.093,.0472;.0572,-2.5469,-.312;-.2136,-1.6863,-1.8453;-3.2283,2.9213,1.8003;-4.377,2.3893,.5858;.9565,1.5005,-1.5927;-4.1495,4.6011,-.6044;-4.6654,4.8301,1.0705;-2.9855,5.1345,.6129;4.3487,-.9465,1.0292;3.3497,2.1195,-1.8036;-2.2031,-2.7986,1.235;-4.8304,-2.0254,-1.9068; 0.3347503 0.1467359 0.1173095 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= 2.15D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.54D-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= 614 613 613 613 614 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24436080842 -1817.24436081 1 1.811390688694e+03 -8.535933191742e+03 2.777262156152e+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. 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Mulliken charges: 1 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 Cl Cl O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.523121 0.426220 0.106941 0.095518 0.168745 -0.087113 -0.120128 -0.411320 0.049159 -0.239868 -0.383082 -0.789096 0.040931 -0.133568 -0.415890 -0.298633 -0.593515 -0.181361 -0.792369 -0.076712 0.475908 -0.084034 0.190448 0.165083 0.184098 0.167930 0.156083 0.198189 0.190700 0.133457 0.146973 0.159075 0.139561 0.142692 0.135251 0.164457 0.151161 0.161270 0.133718 -0.00000 0.5796 2.7061 0.6254 2.8373 -156.0189 -143.2769 -146.4329 -12.6834 -2.0739 -0.1574 -7.4426 5.2993 2.1433 -12.6834 -2.0739 -0.1574 5.6570 9.8481 17.4934 21.8485 42.5364 -5.8430 2.9617 6.1978 1.2159 -12.1828 -8278.6334 -3428.2088 -1001.8827 -252.4313 188.4461 -77.5197 -36.4376 -29.5770 -43.0584 -2017.6829 -1474.8066 -707.2960 26.4149 -8.1237 7.1034 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DUBNIO PAULAPLA 2021-09-02T00:00:00.000 0 Wavefunction propiconazole_RR CONF84 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2443608 RMSD=4.597e-09 Dipole=-0.8949939,-0.6362124,-0.2006763 Quadrupole=9.4643158,-10.6649676,1.2006518,-2.5895003,-0.7749307,-2.4430807 PG=C01 [X(C15H17Cl2N3O2)] 0 2.3661377265 -0.5845392345 -2.0331668204 0 1.4170294886 -5.5739462234 -0.2605130728 0 -0.9349931585 0.5407494787 0.9422537845 0 -0.0911737237 0.9751281967 -1.1309013936 0 1.0921043636 2.5613412823 0.9038426913 0 0.6317086645 3.0706256 2.0775009126 0 0.6123190729 4.6560041504 0.4592269416 0 0.211820151 0.3843321511 0.1283306109 0 -1.8702251488 1.4139636222 0.2785093412 0 -1.5045393268 1.1864880597 -1.1843159796 0 -3.2837001028 1.0383977789 0.6826864166 0 1.3973519073 1.1525113942 0.7561371734 0 0.5398638113 -1.1069317486 -0.0053377392 0 -4.3418082868 1.9410651079 0.0365913825 0 1.4705444375 -1.6170153363 -0.921261061 0 -0.0981671895 -2.0232222485 0.8374053436 0 -5.7618612664 1.5953231199 0.492189654 0 1.7404814029 -2.9813295125 -1.0060698985 0 0.1575965333 -3.3881726793 0.7764972566 0 1.0645770558 3.523286919 -0.0470462237 0 1.0779394279 -3.8554500003 -0.1538252526 0 0.3635250467 4.3254892667 1.7588758335 0 -1.6522974581 2.4490438257 0.5674593696 0 -2.0112449011 0.2998508569 -1.5866698784 0 -1.6907218104 2.0453515389 -1.8281200225 0 -3.3564928246 1.1024615177 1.7731156083 0 -3.4603104447 -0.0090472326 0.4122143091 0 2.2830666958 1.0411950619 0.1330731875 0 1.5952731577 0.7494482747 1.7476783844 0 -4.2801991344 1.858928938 -1.0551535897 0 -4.1220487635 2.9874195747 0.2785869148 0 -0.8176866838 -1.6437420958 1.5497305797 0 -5.8626554278 1.7042247138 1.5763340241 0 -6.5013695022 2.2474442176 0.0204354112 0 -6.016152658 0.5618050759 0.2374840911 0 2.4560392413 -3.350351729 -1.7274655946 0 -0.3504467504 -4.0776659031 1.4376768719 0 1.3669563677 3.341071771 -1.0656788932 0 -0.0144713876 5.0267889627 2.486978857 Gaussian 16 2-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:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3661,-.5845,-2.0332;1.417,-5.5739,-.2605;-.935,.5407,.9423;-.0912,.9751,-1.1309;1.0921,2.5613,.9038;.6317,3.0706,2.0775;.6123,4.656,.4592;.2118,.3843,.1283;-1.8702,1.414,.2785;-1.5045,1.1865,-1.1843;-3.2837,1.0384,.6827;1.3974,1.1525,.7561;.5399,-1.1069,-.0053;-4.3418,1.9411,.0366;1.4705,-1.617,-.9213;-.0982,-2.0232,.8374;-5.7619,1.5953,.4922;1.7405,-2.9813,-1.0061;.1576,-3.3882,.7765;1.0646,3.5233,-.047;1.0779,-3.8554,-.1538;.3635,4.3255,1.7589;-1.6523,2.449,.5675;-2.0112,.2999,-1.5867;-1.6907,2.0454,-1.8281;-3.3565,1.1025,1.7731;-3.4603,-.009,.4122;2.2831,1.0412,.1331;1.5953,.7494,1.7477;-4.2802,1.8589,-1.0552;-4.122,2.9874,.2786;-.8177,-1.6437,1.5497;-5.8627,1.7042,1.5763;-6.5014,2.2474,.0204;-6.0162,.5618,.2375;2.456,-3.3504,-1.7275;-.3504,-4.0777,1.4377;1.367,3.3411,-1.0657;-.0145,5.0268,2.487; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF84/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 CONF84 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 2130.0825741034 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 -0.0465880163 0.000000 5.379339 0.000000 4.584416 6.660943 0.000000 3.047134 6.776624 2.280063 0.000000 4.488402 8.224610 2.862410 2.838380 0.000000 5.767674 8.989531 3.184904 3.899681 1.359709 0.000000 6.062277 10.286762 4.422987 4.070904 2.194422 2.265527 0.000000 3.201854 6.091372 1.414962 1.423556 2.472992 3.345406 4.303147 0.000000 5.223469 7.741284 1.441429 2.311718 3.237733 3.498653 4.087360 2.327575 0.000000 4.340418 7.422429 2.294267 1.430080 3.604606 4.330471 4.384047 2.304861 1.524903 0.000000 6.475373 8.167593 2.414840 3.672238 4.638527 4.626649 5.321276 3.599135 1.517340 2.583223 0.000000 3.425800 6.802882 2.418414 2.409997 1.449067 2.451810 3.602623 1.545874 3.312634 3.491058 4.683019 0.000000 2.778536 4.559468 2.405823 2.449505 3.819399 4.668901 5.782084 1.532758 3.499144 3.290798 4.437956 2.533814 0.000000 7.460504 9.472480 3.793085 4.512645 5.537533 5.493368 5.665059 4.813249 2.538717 3.179638 1.533571 5.837596 5.755238 0.000000 1.761939 4.012076 3.730315 3.033500 4.575247 5.627628 6.480206 2.586778 4.667657 4.096334 5.676857 3.238719 1.401880 6.881923 0.000000 4.047566 4.013588 2.699115 3.586696 4.737023 5.293188 6.727546 2.528873 3.907275 4.045674 4.420981 3.511192 1.398888 5.862198 2.391395 0.000000 8.785988 10.173567 4.961183 5.930916 6.933938 6.750368 7.070999 6.106043 3.901715 4.593757 2.547104 7.177749 6.874697 1.530901 8.038946 6.729820 0.000000 2.681600 2.717009 4.833132 4.361663 5.898250 6.882147 7.858035 3.866697 5.831462 5.285133 6.652256 4.506856 2.440556 7.893754 1.393345 2.774347 8.914913 0.000000 4.542271 2.727484 4.081379 4.768485 6.023806 6.605563 8.063263 3.828166 5.236465 5.247381 5.607660 4.706933 2.441609 7.013764 2.782663 1.390041 7.743129 2.418386 0.000000 4.744784 9.106560 3.724584 3.000602 1.352881 2.214944 1.320567 3.257451 3.628815 3.654363 5.061097 2.525157 4.660042 5.633775 5.229892 5.735677 7.113936 6.609585 7.019196 0.000000 3.986256 1.754877 4.957808 5.065174 6.503389 7.290299 8.546197 4.336534 6.053537 5.757799 6.608585 5.099974 2.804626 7.937853 2.398684 2.392242 8.769899 1.389017 1.389561 7.379522 0.000000 6.519082 10.158082 4.083782 4.447750 2.091442 1.322168 1.363901 4.267835 3.957033 4.690988 5.026470 3.484548 5.714433 5.549045 6.612260 6.431828 6.824856 7.932877 7.778692 2.096749 8.431879 0.000000 5.666895 8.629871 2.072820 2.737511 2.767220 2.807717 3.163997 2.816168 1.096529 2.164393 2.159786 3.319180 4.216471 2.788070 5.338658 4.742294 4.197978 6.593626 6.114942 2.985469 6.908045 3.000677 0.000000 4.488094 6.929159 2.758950 2.085761 4.576873 5.299863 5.481319 2.808982 2.177160 1.097618 2.704547 4.223068 3.314786 3.280257 4.029889 3.864282 4.479624 5.017837 4.887735 4.713986 5.372395 5.747867 3.064008 0.000000 4.839058 8.376706 3.241901 2.046960 3.933699 4.658191 4.165508 3.194738 2.206527 1.089401 3.139376 4.124530 4.270239 3.242882 4.922289 5.118061 4.707498 6.141372 6.302658 3.598359 6.729651 4.720752 2.429659 1.791035 0.000000 7.076882 8.455565 2.620975 4.371709 4.761721 4.457810 5.486842 3.994231 2.130698 3.490443 1.094732 4.861665 4.819327 2.165553 6.160804 4.611089 2.769383 7.097913 5.788598 5.359034 6.925184 4.922057 2.484185 3.707025 4.078325 0.000000 6.344965 7.430283 2.638266 3.834174 5.251007 5.385368 6.192837 3.704036 2.138038 2.793431 1.096124 5.006434 4.169064 2.172802 5.355096 3.942296 2.806695 6.155829 4.963914 5.758725 5.975862 5.934932 3.055360 2.488121 3.517257 1.760194 0.000000 2.709706 6.683190 3.355760 2.690542 2.079260 3.259811 3.995575 2.172914 4.172522 4.012802 5.593834 1.088619 2.769903 6.686407 2.972860 3.944238 8.071982 4.215774 4.954888 2.770910 5.050918 4.136963 4.202121 4.684893 4.543743 5.873510 5.845281 0.000000 4.082713 6.637012 2.663552 3.343839 2.061115 2.534779 4.229360 2.160912 3.822266 4.289106 5.002207 1.088479 2.762807 6.292591 3.569166 3.374024 7.511270 4.639280 4.486648 3.346170 5.008836 3.782248 3.850748 4.932240 5.026277 4.964398 5.283721 1.779080 0.000000 7.148485 9.398803 4.113105 4.281913 5.761310 5.950510 5.835556 4.873737 2.790094 2.858872 2.164802 6.001199 5.755993 1.096562 6.720950 6.011844 2.158491 7.725225 7.112036 5.687970 7.885187 5.963795 3.144356 2.803817 2.708805 3.069948 2.512911 6.719898 6.603635 0.000000 7.758844 10.211219 4.072342 4.720586 5.268765 5.083426 5.023051 5.057772 2.747084 3.497827 2.159817 5.835985 6.211099 1.096227 7.342857 6.450615 2.161607 8.464371 7.694898 5.224393 8.605331 4.909385 2.544203 3.893289 3.352172 2.524432 3.071574 6.695855 6.313043 1.754242 0.000000 4.908748 4.870056 2.270417 3.817341 4.663389 4.960297 6.551406 2.682042 3.474681 3.994619 3.745245 3.654479 2.132920 5.249749 3.367865 1.081259 6.004565 3.855578 2.142920 5.726325 3.374486 6.088573 4.290959 3.878033 5.077546 3.746608 3.309023 4.339410 3.404250 5.571635 5.829432 0.000000 9.272539 10.456557 5.102704 6.416440 7.039572 6.655448 7.203209 6.382639 4.208099 5.184826 2.809438 7.326992 7.169138 2.177126 8.428786 6.904289 1.094252 9.296823 7.925635 7.343766 9.059541 6.757934 4.393142 5.177859 5.395526 2.584897 3.172024 8.299120 7.520748 3.074545 2.521993 6.054857 0.000000 9.532581 11.133469 5.894667 6.635885 7.651130 7.469267 7.523182 6.967765 4.712620 5.248368 3.500538 8.008117 7.799453 2.181246 8.909111 7.739963 1.093017 9.814372 8.756348 7.673062 9.732503 7.380191 4.883992 5.151420 5.157551 3.777979 3.807005 8.867584 8.413262 2.498286 2.505069 7.055801 1.767445 0.000000 8.759723 9.651303 5.129847 6.094973 7.414142 7.339884 7.794118 6.231457 4.232797 4.771415 2.809207 7.455064 6.769416 2.178565 7.882930 6.485740 1.094394 8.617749 7.349016 7.680369 8.366087 7.561762 4.765898 4.408565 5.017667 3.118375 2.624639 8.313709 7.762068 2.523287 3.077812 5.797454 1.766693 1.767463 0.000000 2.784107 2.859347 5.810953 5.055092 6.613034 7.683417 8.501921 4.735859 6.740860 6.046826 7.616729 5.250226 3.416195 8.793277 2.150726 3.855361 9.844819 1.081024 3.399132 7.211580 2.151889 8.686295 7.468474 5.770652 6.805834 8.115858 7.123604 4.772547 5.442968 8.541985 9.352157 4.936579 10.279325 10.706337 9.536458 0.000000 5.623924 2.871703 4.681549 5.674112 6.814862 7.243761 8.840887 4.684011 5.814756 5.993171 5.945426 5.556442 3.420556 7.356571 3.864634 2.155159 7.896845 3.397916 1.081974 7.872813 2.150011 8.439546 6.711932 5.573830 7.067751 5.998546 5.222689 5.902552 5.213728 7.543230 8.092213 2.480898 7.989614 8.935852 7.420605 4.292258 0.000000 4.164711 8.951444 4.143980 2.779944 2.136010 3.239338 2.150317 3.391505 3.999991 3.591907 5.476102 2.847760 4.646842 5.980386 4.961271 5.877412 7.502975 6.333706 7.080882 1.078076 7.259816 3.155006 3.546653 4.575227 3.407287 5.948202 6.058875 2.750581 3.831921 5.838426 5.662270 6.038328 7.869357 8.017869 7.995802 6.811697 8.015855 0.000000 7.588545 11.044161 4.833020 5.432393 3.131974 2.100428 2.154559 5.212181 4.623166 5.517846 5.463570 4.472034 6.643904 5.852515 7.613245 7.240908 6.984743 8.911297 8.588768 3.137857 9.330669 1.079276 3.607187 6.551768 5.506257 5.203754 6.445006 5.167641 4.629631 6.385802 5.090011 6.783773 6.787486 7.475857 7.811305 9.697497 9.170879 4.167897 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:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8789,-2.0779,1.6384;5.6856,1.0508,-.5197;-.9578,.6223,-.7447;-.6799,-.4731,1.2356;-1.9187,-2.074,-.7541;-2.7456,-1.7945,-1.7966;-3.9282,-2.5757,-.0292;-.216,-.4009,-.1083;-2.0288,1.0403,.1246;-1.4498,.7039,1.4946;-2.3425,2.5028,-.1302;-.5063,-1.753,-.7991;1.2776,-.0639,-.1789;-3.4938,3.0199,.7409;2.2619,-.7477,.5483;1.7048,.9652,-1.0247;-3.8448,4.4793,.4395;3.6101,-.4096,.4507;3.044,1.318,-1.1441;-2.6475,-2.5316,.2898;3.9878,.6241,-.3968;-3.9335,-2.1161,-1.3133;-2.9098,.4195,-.0777;-.8049,1.5124,1.8622;-2.1991,.4555,2.2454;-2.5963,2.6192,-1.1887;-1.436,3.093,.0472;.0572,-2.5469,-.312;-.2136,-1.6863,-1.8453;-3.2283,2.9213,1.8003;-4.377,2.3893,.5858;.9565,1.5005,-1.5927;-4.1495,4.6011,-.6044;-4.6654,4.8301,1.0705;-2.9855,5.1345,.6129;4.3487,-.9465,1.0292;3.3497,2.1195,-1.8036;-2.2031,-2.7986,1.235;-4.8304,-2.0254,-1.9068; 0.3347503 0.1467359 0.1173095 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= 2.15D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.54D-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= 614 613 613 613 614 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24436080842 -1817.24436081 1 1.811390688694e+03 -8.535933191742e+03 2.777262156152e+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 4.9777 249.08 0.0038 0.000 87 90 0.40991 88 91 0.18493 89 90 -0.12954 89 91 0.51107 -1817.06143189 2 Singlet-A 5.3854 230.22 0.0850 0.000 85 90 -0.14354 86 90 0.12004 87 91 -0.14046 88 90 -0.32654 89 90 0.56414 89 91 0.11381 3 Singlet-A 5.5154 224.80 0.0099 0.000 85 90 -0.13942 85 91 0.13241 86 90 0.12724 87 91 0.26434 88 90 -0.34421 88 91 0.41135 89 90 -0.16554 89 91 -0.21322 4 Singlet-A 5.5604 222.98 0.0625 0.000 85 90 0.15800 85 91 0.14930 86 90 -0.13845 86 91 -0.12765 87 90 0.16991 87 91 -0.12350 88 90 0.32328 88 91 0.41967 89 90 0.24276 89 91 -0.15735 5 Singlet-A 5.7274 216.48 0.0069 0.000 83 90 0.10911 84 90 0.11634 85 90 -0.35228 86 90 0.41040 87 90 -0.19296 87 91 -0.13473 88 90 0.33182 6 Singlet-A 5.8102 213.39 0.0020 0.000 88 92 0.20526 89 92 0.60421 89 93 -0.23959 7 Singlet-A 5.8112 213.36 0.0085 0.000 83 91 0.11931 85 91 -0.37269 86 91 0.42402 87 91 -0.26329 88 91 0.19693 89 91 -0.16752 8 Singlet-A 5.9058 209.94 0.0012 0.000 85 90 0.44535 85 92 0.10828 85 93 0.15393 86 90 0.38490 86 92 0.16512 86 93 0.22446 9 Singlet-A 6.0521 204.86 0.0541 0.000 84 90 0.64126 87 90 0.18940 89 91 -0.11140 10 Singlet-A 6.0699 204.26 0.0059 0.000 84 90 -0.12699 85 91 0.49571 86 90 0.12897 86 91 0.44139 PT50793.300S Thu Sep 2 11:58:33 2021 -101.56933 -101.56916 -19.15576 -19.15274 -14.40736 -14.34301 -14.30999 -10.31403 -10.26624 -10.26135 -10.24255 -10.24225 -10.23961 -10.23479 -10.22154 -10.21850 -10.21207 -10.20691 -10.20628 -10.18385 -10.18340 -10.17067 -9.48404 -9.48388 -7.24873 -7.24853 -7.23893 -7.23870 -7.23831 -7.23827 -1.12180 -1.08665 -1.02266 -0.92745 -0.91469 -0.89074 -0.85814 -0.84795 -0.82973 -0.79696 -0.77043 -0.75460 -0.74119 -0.70318 -0.65951 -0.65077 -0.63585 -0.62621 -0.61253 -0.60227 -0.59585 -0.55601 -0.55071 -0.53772 -0.51801 -0.50258 -0.49600 -0.48370 -0.47871 -0.47286 -0.46603 -0.45726 -0.45322 -0.44275 -0.43971 -0.43141 -0.42818 -0.42309 -0.41753 -0.40537 -0.39511 -0.39313 -0.37953 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1.11405 1.12342 1.13680 1.15206 1.16530 1.17289 1.18705 1.19646 1.20672 1.21321 1.22198 1.23916 1.25146 1.26022 1.27217 1.28282 1.28774 1.30145 1.31069 1.31770 1.32173 1.33843 1.35361 1.35804 1.36179 1.37402 1.38559 1.41331 1.42468 1.43975 1.45193 1.46601 1.47794 1.48629 1.49932 1.51400 1.52068 1.52663 1.52986 1.53448 1.54659 1.55716 1.56221 1.56587 1.57138 1.57940 1.59209 1.59507 1.60410 1.60648 1.61683 1.62776 1.63198 1.64616 1.65656 1.66944 1.67190 1.67892 1.68632 1.68988 1.69869 1.70349 1.71232 1.71835 1.72369 1.73129 1.74587 1.75692 1.76193 1.76673 1.76887 1.78361 1.79701 1.80832 1.81484 1.82128 1.82863 1.85260 1.85993 1.86800 1.87250 1.89899 1.90266 1.90583 1.91815 1.93257 1.93823 1.94491 1.95251 1.97192 1.98014 1.99822 2.00198 2.00991 2.01516 2.03250 2.04532 2.06116 2.06793 2.07839 2.08366 2.09740 2.11174 2.11620 2.14147 2.14768 2.17901 2.19272 2.21955 2.22319 2.23446 2.24277 2.25494 2.26561 2.27075 2.27580 2.29437 2.30170 2.30687 2.31246 2.33627 2.34457 2.36364 2.37043 2.38066 2.39087 2.39548 2.40794 2.42014 2.44403 2.44694 2.45342 2.47603 2.49549 2.50997 2.51544 2.52371 2.53146 2.53668 2.55113 2.55542 2.56793 2.58027 2.59611 2.60477 2.60807 2.61172 2.62505 2.63573 2.64692 2.65663 2.66094 2.66961 2.68376 2.68686 2.69300 2.70523 2.71900 2.72286 2.73618 2.74381 2.75738 2.76181 2.77545 2.78433 2.78947 2.79756 2.80717 2.82143 2.83374 2.84035 2.86895 2.87667 2.87994 2.89071 2.89349 2.90993 2.91579 2.92939 2.95135 2.95631 2.96642 2.98625 3.00133 3.01228 3.04262 3.05357 3.07125 3.08843 3.10112 3.12706 3.13662 3.14529 3.15620 3.16597 3.18383 3.19703 3.20829 3.22795 3.26545 3.28622 3.32954 3.35773 3.41088 3.43980 3.48241 3.50959 3.52097 3.54857 3.57840 3.66775 3.67166 3.67618 3.77223 3.78487 3.80197 3.80305 3.81041 3.81358 3.84031 3.84417 3.84887 3.89048 3.96013 3.99674 4.00923 4.05696 4.06397 4.09400 4.11766 4.14427 4.15580 4.19764 4.26110 4.27134 4.30709 4.37344 4.46607 4.65361 4.81005 4.81841 5.10564 5.19966 5.24265 5.43519 5.44004 5.51193 5.56981 5.77624 9.76603 9.82543 23.46740 23.74464 23.82484 23.85264 23.86084 23.88100 23.89653 23.90933 23.93233 23.94896 23.96036 23.97144 24.02033 24.05532 24.14206 25.82395 25.92968 26.10620 26.34556 26.58393 26.73768 35.49175 35.54451 35.68543 49.96923 50.00161 215.75654 215.82880 1-A. Mulliken charges: 1 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 Cl Cl O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.523121 0.426220 0.106941 0.095518 0.168745 -0.087113 -0.120128 -0.411320 0.049159 -0.239868 -0.383082 -0.789096 0.040931 -0.133568 -0.415890 -0.298633 -0.593515 -0.181361 -0.792369 -0.076712 0.475908 -0.084034 0.190448 0.165083 0.184098 0.167930 0.156083 0.198189 0.190700 0.133457 0.146973 0.159075 0.139561 0.142692 0.135251 0.164457 0.151161 0.161270 0.133718 -0.00000 0.5796 2.7061 0.6254 2.8373 -156.0189 -143.2769 -146.4329 -12.6834 -2.0739 -0.1574 -7.4426 5.2993 2.1433 -12.6834 -2.0739 -0.1574 5.6570 9.8481 17.4934 21.8485 42.5364 -5.8430 2.9617 6.1978 1.2159 -12.1828 -8278.6334 -3428.2088 -1001.8827 -252.4313 188.4461 -77.5197 -36.4376 -29.5770 -43.0584 -2017.6829 -1474.8066 -707.2960 26.4149 -8.1237 7.1034 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DUBNIO PAULAPLA 2021-09-02T00:00:00.000 0 Electronic spectrum propiconazole_RR CONF84 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2443608 RMSD=5.077e-09 PG=C01 [X(C15H17Cl2N3O2)] 0 2.3661377265 -0.5845392345 -2.0331668204 0 1.4170294886 -5.5739462234 -0.2605130728 0 -0.9349931585 0.5407494787 0.9422537845 0 -0.0911737237 0.9751281967 -1.1309013936 0 1.0921043636 2.5613412823 0.9038426913 0 0.6317086645 3.0706256 2.0775009126 0 0.6123190729 4.6560041504 0.4592269416 0 0.211820151 0.3843321511 0.1283306109 0 -1.8702251488 1.4139636222 0.2785093412 0 -1.5045393268 1.1864880597 -1.1843159796 0 -3.2837001028 1.0383977789 0.6826864166 0 1.3973519073 1.1525113942 0.7561371734 0 0.5398638113 -1.1069317486 -0.0053377392 0 -4.3418082868 1.9410651079 0.0365913825 0 1.4705444375 -1.6170153363 -0.921261061 0 -0.0981671895 -2.0232222485 0.8374053436 0 -5.7618612664 1.5953231199 0.492189654 0 1.7404814029 -2.9813295125 -1.0060698985 0 0.1575965333 -3.3881726793 0.7764972566 0 1.0645770558 3.523286919 -0.0470462237 0 1.0779394279 -3.8554500003 -0.1538252526 0 0.3635250467 4.3254892667 1.7588758335 0 -1.6522974581 2.4490438257 0.5674593696 0 -2.0112449011 0.2998508569 -1.5866698784 0 -1.6907218104 2.0453515389 -1.8281200225 0 -3.3564928246 1.1024615177 1.7731156083 0 -3.4603104447 -0.0090472326 0.4122143091 0 2.2830666958 1.0411950619 0.1330731875 0 1.5952731577 0.7494482747 1.7476783844 0 -4.2801991344 1.858928938 -1.0551535897 0 -4.1220487635 2.9874195747 0.2785869148 0 -0.8176866838 -1.6437420958 1.5497305797 0 -5.8626554278 1.7042247138 1.5763340241 0 -6.5013695022 2.2474442176 0.0204354112 0 -6.016152658 0.5618050759 0.2374840911 0 2.4560392413 -3.350351729 -1.7274655946 0 -0.3504467504 -4.0776659031 1.4376768719 0 1.3669563677 3.341071771 -1.0656788932 0 -0.0144713876 5.0267889627 2.486978857 Gaussian 16 2-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:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3661,-.5845,-2.0332;1.417,-5.5739,-.2605;-.935,.5407,.9423;-.0912,.9751,-1.1309;1.0921,2.5613,.9038;.6317,3.0706,2.0775;.6123,4.656,.4592;.2118,.3843,.1283;-1.8702,1.414,.2785;-1.5045,1.1865,-1.1843;-3.2837,1.0384,.6827;1.3974,1.1525,.7561;.5399,-1.1069,-.0053;-4.3418,1.9411,.0366;1.4705,-1.617,-.9213;-.0982,-2.0232,.8374;-5.7619,1.5953,.4922;1.7405,-2.9813,-1.0061;.1576,-3.3882,.7765;1.0646,3.5233,-.047;1.0779,-3.8554,-.1538;.3635,4.3255,1.7589;-1.6523,2.449,.5675;-2.0112,.2999,-1.5867;-1.6907,2.0454,-1.8281;-3.3565,1.1025,1.7731;-3.4603,-.009,.4122;2.2831,1.0412,.1331;1.5953,.7494,1.7477;-4.2802,1.8589,-1.0552;-4.122,2.9874,.2786;-.8177,-1.6437,1.5497;-5.8627,1.7042,1.5763;-6.5014,2.2474,.0204;-6.0162,.5618,.2375;2.456,-3.3504,-1.7275;-.3504,-4.0777,1.4377;1.367,3.3411,-1.0657;-.0145,5.0268,2.487; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF84/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 CONF84 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 2130.0825741034 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 -0.0465880163 0.000000 5.379339 0.000000 4.584416 6.660943 0.000000 3.047134 6.776624 2.280063 0.000000 4.488402 8.224610 2.862410 2.838380 0.000000 5.767674 8.989531 3.184904 3.899681 1.359709 0.000000 6.062277 10.286762 4.422987 4.070904 2.194422 2.265527 0.000000 3.201854 6.091372 1.414962 1.423556 2.472992 3.345406 4.303147 0.000000 5.223469 7.741284 1.441429 2.311718 3.237733 3.498653 4.087360 2.327575 0.000000 4.340418 7.422429 2.294267 1.430080 3.604606 4.330471 4.384047 2.304861 1.524903 0.000000 6.475373 8.167593 2.414840 3.672238 4.638527 4.626649 5.321276 3.599135 1.517340 2.583223 0.000000 3.425800 6.802882 2.418414 2.409997 1.449067 2.451810 3.602623 1.545874 3.312634 3.491058 4.683019 0.000000 2.778536 4.559468 2.405823 2.449505 3.819399 4.668901 5.782084 1.532758 3.499144 3.290798 4.437956 2.533814 0.000000 7.460504 9.472480 3.793085 4.512645 5.537533 5.493368 5.665059 4.813249 2.538717 3.179638 1.533571 5.837596 5.755238 0.000000 1.761939 4.012076 3.730315 3.033500 4.575247 5.627628 6.480206 2.586778 4.667657 4.096334 5.676857 3.238719 1.401880 6.881923 0.000000 4.047566 4.013588 2.699115 3.586696 4.737023 5.293188 6.727546 2.528873 3.907275 4.045674 4.420981 3.511192 1.398888 5.862198 2.391395 0.000000 8.785988 10.173567 4.961183 5.930916 6.933938 6.750368 7.070999 6.106043 3.901715 4.593757 2.547104 7.177749 6.874697 1.530901 8.038946 6.729820 0.000000 2.681600 2.717009 4.833132 4.361663 5.898250 6.882147 7.858035 3.866697 5.831462 5.285133 6.652256 4.506856 2.440556 7.893754 1.393345 2.774347 8.914913 0.000000 4.542271 2.727484 4.081379 4.768485 6.023806 6.605563 8.063263 3.828166 5.236465 5.247381 5.607660 4.706933 2.441609 7.013764 2.782663 1.390041 7.743129 2.418386 0.000000 4.744784 9.106560 3.724584 3.000602 1.352881 2.214944 1.320567 3.257451 3.628815 3.654363 5.061097 2.525157 4.660042 5.633775 5.229892 5.735677 7.113936 6.609585 7.019196 0.000000 3.986256 1.754877 4.957808 5.065174 6.503389 7.290299 8.546197 4.336534 6.053537 5.757799 6.608585 5.099974 2.804626 7.937853 2.398684 2.392242 8.769899 1.389017 1.389561 7.379522 0.000000 6.519082 10.158082 4.083782 4.447750 2.091442 1.322168 1.363901 4.267835 3.957033 4.690988 5.026470 3.484548 5.714433 5.549045 6.612260 6.431828 6.824856 7.932877 7.778692 2.096749 8.431879 0.000000 5.666895 8.629871 2.072820 2.737511 2.767220 2.807717 3.163997 2.816168 1.096529 2.164393 2.159786 3.319180 4.216471 2.788070 5.338658 4.742294 4.197978 6.593626 6.114942 2.985469 6.908045 3.000677 0.000000 4.488094 6.929159 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1.078076 7.259816 3.155006 3.546653 4.575227 3.407287 5.948202 6.058875 2.750581 3.831921 5.838426 5.662270 6.038328 7.869357 8.017869 7.995802 6.811697 8.015855 0.000000 7.588545 11.044161 4.833020 5.432393 3.131974 2.100428 2.154559 5.212181 4.623166 5.517846 5.463570 4.472034 6.643904 5.852515 7.613245 7.240908 6.984743 8.911297 8.588768 3.137857 9.330669 1.079276 3.607187 6.551768 5.506257 5.203754 6.445006 5.167641 4.629631 6.385802 5.090011 6.783773 6.787486 7.475857 7.811305 9.697497 9.170879 4.167897 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:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8789,-2.0779,1.6384;5.6856,1.0508,-.5197;-.9578,.6223,-.7447;-.6799,-.4731,1.2356;-1.9187,-2.074,-.7541;-2.7456,-1.7945,-1.7966;-3.9282,-2.5757,-.0292;-.216,-.4009,-.1083;-2.0288,1.0403,.1246;-1.4498,.7039,1.4946;-2.3425,2.5028,-.1302;-.5063,-1.753,-.7991;1.2776,-.0639,-.1789;-3.4938,3.0199,.7409;2.2619,-.7477,.5483;1.7048,.9652,-1.0247;-3.8448,4.4793,.4395;3.6101,-.4096,.4507;3.044,1.318,-1.1441;-2.6475,-2.5316,.2898;3.9878,.6241,-.3968;-3.9335,-2.1161,-1.3133;-2.9098,.4195,-.0777;-.8049,1.5124,1.8622;-2.1991,.4555,2.2454;-2.5963,2.6192,-1.1887;-1.436,3.093,.0472;.0572,-2.5469,-.312;-.2136,-1.6863,-1.8453;-3.2283,2.9213,1.8003;-4.377,2.3893,.5858;.9565,1.5005,-1.5927;-4.1495,4.6011,-.6044;-4.6654,4.8301,1.0705;-2.9855,5.1345,.6129;4.3487,-.9465,1.0292;3.3497,2.1195,-1.8036;-2.2031,-2.7986,1.235;-4.8304,-2.0254,-1.9068; 0.3347503 0.1467359 0.1173095 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1027 RedAO= T EigKep= 1.04D-06 NBF= 1027 NBsUse= 1024 1.00D-06 EigRej= 4.86D-07 NBFU= 1024 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1130 1130 1130 1130 1130 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24881595312 -1817.31616672647 -0.067350773356 -1817.31592290141 0.000243825066 -1817.31669371052 -0.000770809111 -1817.31672065505 -0.000026944539 -1817.31672807235 -0.000007417299 -1817.31672911662 -0.000001044268 -1817.31672917733 -0.000000060713 -1817.31672918903 -0.000000011698 -1817.31672919027 -0.000000001240 -1817.31672919045 -0.000000000177 -1817.31672919055 -0.000000000100 -1817.31672919046 0.000000000092 -1817.31672919 13 1.811065591950e+03 -8.536082884300e+03 2.777664577072e+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. 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1.66604 1.67646 1.68214 1.69007 1.69879 1.70167 1.71270 1.71456 1.72502 1.73190 1.74173 1.75073 1.75357 1.76930 1.77605 1.78034 1.78304 1.80572 1.81110 1.82246 1.82980 1.84705 1.85553 1.86831 1.87273 1.87332 1.87983 1.89413 1.90106 1.90769 1.92280 1.92404 1.93017 1.93387 1.93792 1.94381 1.95053 1.95916 1.97680 1.98623 1.99408 2.00258 2.01987 2.02326 2.02767 2.03406 2.04554 2.05500 2.06386 2.08196 2.08466 2.09544 2.09916 2.10175 2.10492 2.11040 2.12180 2.14461 2.14493 2.15362 2.15910 2.16147 2.16970 2.18114 2.18517 2.19709 2.20111 2.20660 2.21666 2.22078 2.22328 2.22939 2.24774 2.25125 2.26329 2.26703 2.27552 2.28778 2.29234 2.30619 2.31559 2.32310 2.32742 2.34054 2.34914 2.35879 2.36220 2.37775 2.38411 2.39377 2.40780 2.41199 2.41443 2.42540 2.45026 2.45373 2.46296 2.47371 2.47537 2.50497 2.51918 2.53094 2.55774 2.56081 2.57553 2.58030 2.58592 2.60204 2.62983 2.64808 2.65384 2.65979 2.68066 2.69100 2.71642 2.72394 2.72751 2.73971 2.75218 2.76659 2.77722 2.78629 2.79679 2.79848 2.80743 2.81193 2.81999 2.83159 2.83663 2.85181 2.85541 2.86189 2.86375 2.87280 2.87999 2.88358 2.89150 2.90303 2.91605 2.92018 2.92521 2.92917 2.93507 2.94251 2.95047 2.95969 2.96199 2.96720 2.97412 2.98417 2.99621 3.00109 3.00776 3.01021 3.02288 3.03949 3.05264 3.07222 3.07451 3.08426 3.08748 3.09401 3.10076 3.11304 3.12713 3.12895 3.14095 3.14586 3.15318 3.16316 3.16705 3.17217 3.17365 3.18248 3.19125 3.19884 3.20566 3.20941 3.22027 3.22833 3.23578 3.25003 3.25307 3.26060 3.26600 3.26973 3.28482 3.29021 3.30201 3.31061 3.31214 3.31730 3.32240 3.32653 3.33422 3.33705 3.34944 3.36268 3.36999 3.37436 3.38875 3.39234 3.39727 3.41069 3.41700 3.42159 3.42845 3.44785 3.45688 3.46583 3.47565 3.48695 3.49510 3.50800 3.51232 3.52867 3.53557 3.54168 3.55962 3.56924 3.57692 3.59542 3.59924 3.61268 3.62113 3.63031 3.63771 3.64471 3.65354 3.66142 3.67090 3.67521 3.68455 3.70253 3.71015 3.71477 3.73258 3.74271 3.76617 3.78211 3.79578 3.80783 3.82313 3.83486 3.84290 3.85049 3.86649 3.87716 3.88170 3.89865 3.90215 3.90770 3.92556 3.93008 3.94030 3.94679 3.97728 3.99496 3.99646 4.02735 4.02963 4.03994 4.05654 4.05850 4.07536 4.08838 4.08983 4.09839 4.11136 4.12375 4.13469 4.14887 4.16247 4.17191 4.18731 4.19774 4.20590 4.21273 4.21717 4.23197 4.23763 4.24107 4.25648 4.26231 4.28481 4.29531 4.30275 4.31244 4.31436 4.32048 4.32586 4.34434 4.34835 4.35373 4.36090 4.36768 4.38299 4.38827 4.39147 4.39629 4.41583 4.41959 4.44086 4.45405 4.46829 4.47448 4.48365 4.49497 4.49812 4.50767 4.51378 4.52292 4.53082 4.53838 4.54515 4.55278 4.55803 4.56829 4.57455 4.59084 4.61075 4.62090 4.63198 4.64896 4.65808 4.66162 4.66894 4.68756 4.70434 4.71338 4.72030 4.74496 4.76404 4.76917 4.80561 4.80882 4.83162 4.85049 4.86235 4.87648 4.90089 4.90979 4.92145 4.93249 4.96332 4.96519 4.99537 5.02488 5.02823 5.06063 5.11441 5.12083 5.14165 5.14627 5.19306 5.19548 5.22376 5.24233 5.25161 5.26051 5.27859 5.28317 5.28509 5.31357 5.34411 5.39084 5.41302 5.42312 5.44634 5.45814 5.47086 5.48270 5.50545 5.53857 5.55200 5.56565 5.58704 5.59702 5.62429 5.67173 5.68896 5.71326 5.72831 5.74478 5.76537 5.78709 5.79094 5.80364 5.80938 5.82056 5.84425 5.85669 5.86734 5.87126 5.87686 5.89499 5.91633 5.95663 5.97338 5.99442 6.04132 6.07780 6.11895 6.13026 6.17947 6.20216 6.25201 6.42558 6.49559 6.51933 6.55369 6.58966 6.67742 6.71504 7.08329 7.10640 7.14247 7.15975 7.16960 7.18006 7.18663 7.19489 7.25400 7.26108 7.26825 7.26935 7.27166 7.28612 7.31918 7.33898 7.36299 7.36830 7.37468 7.38484 7.39903 7.41741 7.42316 7.42329 7.44057 7.45201 7.46119 7.49866 7.51863 7.56956 7.58542 7.60023 7.60927 7.62261 7.65204 7.69555 7.72613 7.76968 7.77263 7.79165 7.82649 7.83077 7.83919 7.86554 7.89744 7.92820 7.93281 7.94215 7.95431 7.95974 7.97584 8.00953 8.03430 8.05019 8.07249 8.12447 8.14828 8.16421 8.24456 8.25963 8.26491 8.29972 8.31618 8.33218 8.37861 8.39006 8.40923 8.45277 8.56076 8.65127 8.69000 8.71493 8.81951 8.87260 9.34768 10.02765 10.08617 10.20187 10.45309 10.50641 10.53754 10.56431 10.58781 10.67504 10.70947 10.79570 10.91902 10.99025 11.09268 11.29147 11.48930 12.28871 14.50354 14.53305 14.55802 14.60453 14.64371 14.67488 14.91652 14.96726 15.04695 15.29920 23.97580 24.25356 24.38251 24.41069 24.45307 24.49797 24.50776 24.57729 24.90333 24.93281 24.99091 25.14703 25.31901 25.38083 25.75866 26.02479 26.20563 27.09614 27.28262 28.09897 28.44275 36.17726 36.22518 36.34005 50.35918 50.37599 216.03297 216.11116 1-A. Mulliken charges: 1 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 Cl Cl O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.481788 -0.295724 -0.704635 -0.571206 -0.227778 -0.605573 -0.886277 0.639259 0.321218 -0.067347 -0.472816 -0.124167 0.442068 -0.142716 0.842231 -0.055376 -0.625146 -1.102229 -0.736119 0.457916 1.169555 0.428225 0.168414 0.159740 0.166400 0.140501 0.163268 0.201722 0.167733 0.147005 0.153572 0.180085 0.152782 0.141384 0.150101 0.154617 0.152162 0.218570 0.180368 -0.00000 0.5885 2.6262 0.6276 2.7636 -155.6666 -143.0185 -145.8162 -12.3725 -2.0273 -0.1690 -7.4995 5.1486 2.3509 -12.3725 -2.0273 -0.1690 5.5194 8.6001 17.4733 21.7891 41.1460 -5.6923 3.2892 5.6441 1.2561 -11.4536 -8261.7604 -3424.0945 -999.0951 -246.0995 185.1037 -72.2867 -35.5032 -28.6499 -42.6907 -2011.9143 -1471.1353 -706.9561 26.5170 -8.0381 7.7401 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DUBNIO PAULAPLA 2021-09-02T00:00:00.000 0 Single Point propiconazole_RR CONF84 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.3167292 RMSD=3.009e-09 Dipole=-0.8653791,-0.6257185,-0.2043051 Quadrupole=9.1898507,-10.5454657,1.355615,-2.4683519,-0.7277031,-2.4351047 PG=C01 [X(C15H17Cl2N3O2)] 0 2.3661377265 -0.5845392345 -2.0331668204 0 1.4170294886 -5.5739462234 -0.2605130728 0 -0.9349931585 0.5407494787 0.9422537845 0 -0.0911737237 0.9751281967 -1.1309013936 0 1.0921043636 2.5613412823 0.9038426913 0 0.6317086645 3.0706256 2.0775009126 0 0.6123190729 4.6560041504 0.4592269416 0 0.211820151 0.3843321511 0.1283306109 0 -1.8702251488 1.4139636222 0.2785093412 0 -1.5045393268 1.1864880597 -1.1843159796 0 -3.2837001028 1.0383977789 0.6826864166 0 1.3973519073 1.1525113942 0.7561371734 0 0.5398638113 -1.1069317486 -0.0053377392 0 -4.3418082868 1.9410651079 0.0365913825 0 1.4705444375 -1.6170153363 -0.921261061 0 -0.0981671895 -2.0232222485 0.8374053436 0 -5.7618612664 1.5953231199 0.492189654 0 1.7404814029 -2.9813295125 -1.0060698985 0 0.1575965333 -3.3881726793 0.7764972566 0 1.0645770558 3.523286919 -0.0470462237 0 1.0779394279 -3.8554500003 -0.1538252526 0 0.3635250467 4.3254892667 1.7588758335 0 -1.6522974581 2.4490438257 0.5674593696 0 -2.0112449011 0.2998508569 -1.5866698784 0 -1.6907218104 2.0453515389 -1.8281200225 0 -3.3564928246 1.1024615177 1.7731156083 0 -3.4603104447 -0.0090472326 0.4122143091 0 2.2830666958 1.0411950619 0.1330731875 0 1.5952731577 0.7494482747 1.7476783844 0 -4.2801991344 1.858928938 -1.0551535897 0 -4.1220487635 2.9874195747 0.2785869148 0 -0.8176866838 -1.6437420958 1.5497305797 0 -5.8626554278 1.7042247138 1.5763340241 0 -6.5013695022 2.2474442176 0.0204354112 0 -6.016152658 0.5618050759 0.2374840911 0 2.4560392413 -3.350351729 -1.7274655946 0 -0.3504467504 -4.0776659031 1.4376768719 0 1.3669563677 3.341071771 -1.0656788932 0 -0.0144713876 5.0267889627 2.486978857