Gaussian 16 GINC-CIBELES2-324 PAULAPLA Optimization propiconazole_RR CONF15 water EM64L-G16RevC.01 8-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 scrf=(smd,Solvent=Water) opt freq 325.08539999999977 0 1 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2622242/Gau-15855.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2622242/" chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF15/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 CONF15 water 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 1.7287 1.7281 1.3947 1.4322 1.4011 1.4167 1.3359 1.4375 1.3339 1.3069 1.3094 1.3467 1.532 1.5312 1.5319 1.5152 1.0943 1.0963 1.0885 1.5224 1.0949 1.0953 1.09 1.089 1.3935 1.3937 1.5209 1.0938 1.0921 1.3885 1.3831 1.081 1.0918 1.0917 1.0904 1.382 1.0809 1.3834 1.0807 1.0782 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 108.6965 105.6001 122.2049 109.7297 128.0068 102.287 102.0069 105.4133 110.3587 112.6701 105.7587 110.2486 111.9628 103.2061 112.6239 107.0967 112.9818 110.8278 109.8134 103.7997 111.0112 108.8549 111.5051 113.2061 108.4049 114.4047 109.2688 107.3623 110.2669 109.1012 106.0677 113.7891 108.3509 108.2412 108.7851 109.5943 107.9186 125.2716 117.7221 116.9651 111.8992 109.2401 109.9664 109.7729 109.3363 106.4779 122.9556 115.3949 121.6399 122.5901 119.3538 118.0558 111.4778 111.0 111.626 107.4988 107.5127 107.5168 119.3069 120.0765 120.6157 118.5939 120.2836 121.1224 110.5088 122.968 126.5095 119.2185 119.9014 120.8795 115.4583 121.4222 123.1115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28.1465 141.8995 -92.1333 -8.1055 114.0537 -125.1241 -37.6858 -154.6073 84.1739 31.6405 -88.2738 152.4801 -177.7286 -0.3037 87.682 -151.1868 -34.403 -89.2412 31.8899 148.6738 0.849 179.5828 178.0835 -3.1827 -0.3314 -179.3312 -0.9627 -179.6409 0.8185 179.7995 67.4784 -53.4102 -171.1872 -178.9888 60.1227 -57.6544 -58.8861 -179.7746 62.4483 -35.3122 147.1008 -152.7698 29.6433 89.7855 -87.8014 -14.3493 105.2288 -132.2133 -136.268 -16.6899 105.868 100.0035 -140.4184 -17.8605 68.0817 -56.0825 -170.696 -175.4577 60.378 -54.2354 -51.1723 -175.3366 70.0499 -174.7715 63.4611 -53.0544 -51.1411 -172.9084 70.576 64.9695 -56.7979 -173.3134 -0.6139 -179.4358 176.9895 -1.8324 179.1215 -1.0583 1.3317 -178.848 -57.1302 62.6814 -177.385 64.3305 -175.8579 -55.9243 -179.2088 -59.3973 60.5363 -177.8444 1.8207 1.0613 -179.2736 -0.0536 179.8143 -179.8761 -0.0082 -179.9766 0.3002 0.3601 -179.363 179.4882 -0.7905 -0.3786 179.3427 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2242.9337919854 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 1.83D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 9.23D-07 NBFU= 599 Berny optimization. local minimum Step number 14 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00252 0.00418 0.00486 0.00566 0.00586 0.01101 0.01398 0.01459 0.01779 0.02120 0.02194 0.02252 0.02281 0.02294 0.02311 0.02323 0.02330 0.02602 0.02657 0.02706 0.03459 0.03669 0.03796 0.04261 0.04352 0.04652 0.04903 0.04928 0.05050 0.05547 0.05583 0.05617 0.05822 0.05897 0.07258 0.07880 0.08361 0.08544 0.09632 0.09752 0.10703 0.11105 0.11215 0.12198 0.12338 0.13740 0.15334 0.15878 0.15925 0.15970 0.15995 0.16000 0.16002 0.16010 0.16052 0.16388 0.19864 0.20148 0.21690 0.21986 0.22171 0.22506 0.23220 0.24544 0.24824 0.24986 0.25117 0.27014 0.27263 0.28994 0.29317 0.30219 0.30430 0.30969 0.32198 0.32643 0.34001 0.34097 0.34245 0.34307 0.34350 0.34469 0.34613 0.34633 0.34756 0.34820 0.34911 0.34968 0.35313 0.35835 0.35884 0.35920 0.36155 0.36237 0.36840 0.39149 0.40768 0.41453 0.42968 0.43489 0.44915 0.46331 0.47522 0.48083 0.48506 0.49337 0.53767 0.55463 0.59054 0.60982 0.63929 -6.11608641e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.32925 3.33050 2.66775 2.75627 2.68315 2.72109 2.57475 2.74114 2.53987 2.49589 2.50567 2.57510 2.90484 2.91607 2.90906 2.87258 2.06434 2.06839 2.05652 2.89123 2.07038 2.07357 2.05812 2.05703 2.64638 2.64674 2.88986 2.07188 2.06694 2.63603 2.62454 2.04412 2.06944 2.06941 2.06731 2.62062 2.04308 2.62455 2.04466 2.03747 2.03863 1.88991 1.83817 2.13470 1.91191 2.23492 1.78967 1.79147 1.83194 1.91543 1.97567 1.83570 1.92481 1.97008 1.80138 1.94529 1.84753 1.99216 1.93933 1.92930 1.81714 1.91829 1.88295 1.94531 1.97884 1.91746 1.98026 1.89358 1.88000 1.92439 1.91617 1.86543 1.99035 1.88933 1.89303 1.87637 1.90187 1.91200 2.19575 2.04580 2.04123 1.96096 1.90429 1.90291 1.91795 1.91174 1.86336 2.15067 2.00785 2.12451 2.14067 2.06845 2.07402 1.94012 1.93393 1.94483 1.87935 1.88177 1.88116 2.07656 2.09807 2.10855 2.06475 2.10624 2.11219 1.92640 2.14214 2.21457 2.07597 2.08880 2.11841 2.00520 2.12399 2.15394 0.53191 2.49668 -1.56818 -0.18357 1.96205 -2.22265 -0.67748 -2.69814 1.45600 0.54807 -1.53741 2.65532 -3.09002 -0.00577 1.56308 -2.63268 -0.55945 -1.50987 0.57756 2.65079 0.01373 -3.14045 3.09376 -0.06041 -0.00392 -3.13427 -0.01491 3.13992 0.01184 -3.14121 1.14884 -0.94588 -3.01672 3.11117 1.01645 -1.05439 -1.07262 3.11585 1.04501 -0.62595 2.54723 -2.67232 0.50085 1.56331 -1.54671 -0.22246 1.84458 -2.26416 -2.33658 -0.26954 1.90491 1.75060 -2.46555 -0.29110 1.15053 -0.99449 -3.00789 -3.10038 1.03777 -0.97562 -0.89912 -3.04415 1.22564 -3.07270 1.07897 -0.95004 -0.94474 -3.07625 1.17792 1.10603 -1.02548 -3.05449 -0.01232 -3.13416 3.09777 -0.02407 3.13166 -0.01992 0.01880 -3.13278 -1.03091 1.05823 -3.13041 1.09283 -3.10121 -1.00667 3.13466 -1.05939 1.03516 -3.10995 0.02680 0.01340 -3.13304 -0.00278 3.13611 -3.13435 0.00454 -3.14114 0.00377 0.00532 -3.13295 3.13599 -0.00894 -0.00289 3.13536 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00002 0.00001 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 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -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 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00002 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-0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 3.32925 3.33050 2.66774 2.75628 2.68314 2.72109 2.57475 2.74115 2.53988 2.49588 2.50568 2.57510 2.90484 2.91608 2.90904 2.87258 2.06434 2.06840 2.05652 2.89122 2.07038 2.07357 2.05813 2.05703 2.64638 2.64674 2.88986 2.07188 2.06694 2.63604 2.62454 2.04412 2.06945 2.06941 2.06731 2.62061 2.04308 2.62456 2.04466 2.03747 2.03863 1.88991 1.83815 2.13469 1.91192 2.23492 1.78967 1.79147 1.83196 1.91544 1.97566 1.83570 1.92479 1.97009 1.80138 1.94525 1.84754 1.99217 1.93933 1.92933 1.81712 1.91828 1.88295 1.94531 1.97887 1.91746 1.98026 1.89355 1.88002 1.92438 1.91617 1.86543 1.99034 1.88934 1.89301 1.87636 1.90189 1.91201 2.19576 2.04578 2.04124 1.96095 1.90430 1.90290 1.91796 1.91174 1.86336 2.15068 2.00785 2.12450 2.14067 2.06845 2.07402 1.94013 1.93393 1.94483 1.87935 1.88177 1.88116 2.07656 2.09806 2.10855 2.06475 2.10624 2.11219 1.92639 2.14215 2.21456 2.07597 2.08880 2.11840 2.00521 2.12399 2.15394 0.53184 2.49662 -1.56824 -0.18343 1.96217 -2.22251 -0.67750 -2.69817 1.45597 0.54817 -1.53729 2.65544 -3.08994 -0.00571 1.56311 -2.63266 -0.55942 -1.50982 0.57760 2.65084 0.01362 -3.14047 3.09363 -0.06046 -0.00391 -3.13431 -0.01480 3.13994 0.01177 -3.14124 1.14883 -0.94589 -3.01674 3.11118 1.01646 -1.05438 -1.07262 3.11584 1.04500 -0.62589 2.54726 -2.67227 0.50089 1.56337 -1.54666 -0.22261 1.84442 -2.26431 -2.33667 -0.26965 1.90480 1.75046 -2.46570 -0.29125 1.15045 -0.99454 -3.00795 -3.10049 1.03770 -0.97571 -0.89920 -3.04420 1.22558 -3.07267 1.07900 -0.95002 -0.94475 -3.07627 1.17790 1.10603 -1.02548 -3.05450 -0.01234 -3.13417 3.09776 -0.02407 3.13169 -0.01991 0.01881 -3.13278 -1.03092 1.05822 -3.13043 1.09283 -3.10122 -1.00668 3.13466 -1.05939 1.03515 -3.10996 0.02680 0.01339 -3.13303 -0.00279 3.13611 -3.13435 0.00454 -3.14113 0.00378 0.00533 -3.13295 3.13599 -0.00894 -0.00290 3.13536 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000006 0.000501 0.000111 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.012410e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7618 1.7624 1.4117 1.4586 1.4199 1.4399 1.3625 1.4506 1.344 1.3208 1.3259 1.3627 1.5372 1.5431 1.5394 1.5201 1.0924 1.0945 1.0883 1.53 1.0956 1.0973 1.0891 1.0885 1.4004 1.4006 1.5292 1.0964 1.0938 1.3949 1.3888 1.0817 1.0951 1.0951 1.094 1.3868 1.0811 1.3889 1.082 1.0782 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 108.2837 105.3195 122.3091 109.5443 128.0513 102.5408 102.6435 104.9625 109.7459 113.1977 105.1776 110.2836 112.8775 103.2114 111.4567 105.8558 114.1425 111.1154 110.5407 104.1142 109.9097 107.8848 111.4582 113.3793 109.8626 113.4604 108.494 107.7158 110.2593 109.7884 106.8811 114.0387 108.2509 108.4624 107.5082 108.9693 109.5496 125.8071 117.2156 116.9541 112.3549 109.1076 109.0287 109.8906 109.5344 106.7627 123.2243 115.0414 121.7255 122.6514 118.5137 118.8325 111.1608 110.8062 111.4306 107.6786 107.8175 107.7827 118.9779 120.2106 120.8109 118.3015 120.6787 121.0196 110.3745 122.7357 126.8853 118.9443 119.6797 121.3758 114.8896 121.6956 123.4115 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30.4764 143.0494 -89.8501 -10.5176 112.417 -127.3482 -38.8166 -154.5919 83.4226 31.4022 -88.0869 152.1384 -177.0449 -0.3307 89.5579 -150.8416 -32.0539 -86.5089 33.0916 151.8793 0.7867 -179.9345 177.2597 -3.4615 -0.2245 -179.5807 -0.8541 179.9043 0.6784 -179.9778 65.8235 -54.1952 -172.8452 178.2567 58.238 -60.412 -61.4564 178.5249 59.8748 -35.8641 145.9453 -153.1129 28.6965 89.5709 -88.6197 -12.7461 105.6866 -129.7268 -133.8761 -15.4434 109.1432 100.3019 -141.2654 -16.6788 65.9207 -56.9803 -172.3394 -177.639 59.4601 -55.899 -51.5157 -174.4167 70.2242 -176.0529 61.8205 -54.4332 -54.1298 -176.2564 67.4899 63.371 -58.7556 -175.0093 -0.7059 -179.574 177.4889 -1.3792 179.4312 -1.1414 1.0774 -179.4952 -59.0666 60.6322 -179.3592 62.6147 -177.6865 -57.6779 179.6028 -60.6984 59.3102 -178.187 1.5354 0.7679 -179.5097 -0.1595 179.6858 -179.5851 0.2602 -179.9742 0.2158 0.3051 -179.5048 179.6792 -0.5122 -0.1655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0511229258 PCM SMD-Coulomb. 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1.362683 4.318002 6.092541 6.566550 6.669814 3.492960 4.291636 6.754665 3.992305 5.208106 7.646912 4.723182 5.798155 2.099050 5.570524 0.000000 4.695685 8.314571 2.047287 2.952052 4.846173 5.996908 6.128745 3.074034 1.092403 2.185119 2.160871 4.052462 4.160760 2.746278 4.788137 5.066585 4.202493 6.029985 6.257559 4.963201 6.650572 6.607665 0.000000 4.837698 6.179570 3.000572 2.084439 5.262915 5.946105 7.055342 2.761660 2.191028 1.094547 2.607560 4.184572 2.909191 4.121804 3.855508 2.992948 5.027455 4.644437 3.953465 6.034130 4.667198 6.937633 3.023285 0.000000 5.812917 7.861097 3.184078 2.054318 5.501566 6.475387 7.341514 3.174116 2.209900 1.088264 3.248747 4.241498 4.040592 4.544606 5.134412 4.270766 5.734895 6.155052 5.447620 6.132610 6.269453 7.448719 2.382911 1.786555 0.000000 3.245132 5.807667 2.674087 3.615802 5.160420 5.739986 6.291603 3.225474 2.137197 2.793905 1.095595 4.689767 2.998066 2.168409 2.971611 3.801591 2.749208 3.739012 4.442515 5.534650 4.392731 6.341577 3.050951 2.491232 3.675650 0.000000 4.814118 7.348288 3.383504 4.047336 6.286647 7.100567 7.492593 4.149583 2.128352 2.754615 1.097286 5.587948 4.386376 2.163693 4.657562 5.037149 2.814795 5.467705 5.804009 6.561815 5.975609 7.727712 2.533960 2.621866 3.150673 1.761408 0.000000 4.600095 7.886983 2.591024 2.541733 2.068765 3.290281 3.937731 2.134570 3.622557 3.661459 4.967752 1.089113 3.482451 5.572422 4.405807 4.251453 6.982225 5.688447 5.565392 2.687084 6.157204 4.130630 3.784806 4.497590 4.108178 5.134195 5.734969 0.000000 4.589793 6.655237 3.338662 2.581574 2.071006 2.597072 4.225499 2.153053 4.358078 3.975081 5.509409 1.088532 2.795824 6.351586 3.836708 3.123014 7.585493 4.850521 4.298064 3.316260 5.022666 3.818553 4.881951 4.462144 4.585965 5.331004 6.260985 1.778900 0.000000 4.637504 8.731621 3.474916 5.143475 6.150866 7.115221 6.729066 4.794940 2.805996 4.224270 2.154319 5.853091 5.368796 1.096391 5.340410 6.461003 2.163690 6.369425 7.349245 5.898517 7.286642 7.366361 2.558944 4.586903 4.604646 3.065884 2.477673 5.783524 6.807441 0.000000 2.950644 7.527993 2.690787 4.750038 4.899476 5.685842 5.263063 3.951906 2.746858 4.208073 2.151370 4.911370 4.281917 1.093779 3.950881 5.540155 2.157206 4.989242 6.341416 4.617008 6.084312 5.820299 2.982530 4.503478 4.932749 2.538976 3.059611 5.079689 5.884469 1.757882 0.000000 4.922236 4.863426 3.920907 2.366523 4.352506 4.516567 6.375715 2.656492 4.180355 3.151900 4.856811 3.348075 2.139670 6.159084 3.368361 1.081701 7.059788 3.851323 2.132595 5.572995 3.363088 5.763899 5.068960 2.863448 3.840235 4.337075 5.270752 4.087711 2.927912 6.811990 6.095840 0.000000 5.220685 8.079884 5.039435 6.380815 7.659852 8.321389 8.233052 6.054387 4.240138 5.264884 2.800348 7.388260 6.016070 2.178744 5.672546 6.857297 1.095103 6.213695 7.330691 7.606959 7.017017 8.600959 4.481767 5.077514 5.751717 3.076515 2.629938 7.609508 8.195697 2.533020 3.075134 7.381294 0.000000 3.791297 6.775352 4.527967 6.070352 6.683749 7.126012 7.065171 5.408644 4.202342 5.258965 2.807154 6.659060 5.072298 2.174286 4.390207 6.005470 1.095086 4.794855 6.331452 6.644347 5.769675 7.304248 4.733850 5.015770 6.025116 2.567033 3.200948 7.079605 7.441406 3.077293 2.508807 6.734142 1.768282 0.000000 4.730703 8.484066 5.091892 6.906659 7.322989 7.951565 7.428141 6.264851 4.722702 6.042452 3.496478 7.367188 6.291469 2.181258 5.708596 7.375697 1.093973 6.326143 7.886420 6.990532 7.394046 7.962425 4.870321 6.053330 6.642057 3.767546 3.807513 7.569692 8.289933 2.505261 2.508716 8.013032 1.768947 1.768543 0.000000 2.765221 2.860111 5.054401 5.801286 5.158994 4.645618 5.628750 4.770635 5.685343 5.972390 5.222666 5.503981 3.416866 5.583620 2.152307 3.850771 5.613440 1.081149 3.400775 5.698874 2.151261 4.953505 6.683920 5.537428 7.050603 4.237948 5.985717 6.484800 5.747465 6.652443 5.173748 4.932466 6.284556 4.695878 6.209632 0.000000 5.625238 2.883069 5.772197 4.717690 5.935091 5.584157 7.588247 4.666035 6.014408 5.167837 6.171207 5.363818 3.423843 7.388270 3.867862 2.152448 7.867854 3.402635 1.081987 7.133479 2.156016 6.680658 7.043633 4.482845 5.925366 5.307056 6.521755 6.291506 4.904804 8.251892 7.345343 2.462616 8.144483 7.238299 8.826786 4.297830 0.000000 3.882522 8.548004 3.124080 4.583499 2.129839 3.237034 2.153315 3.548375 4.424863 5.260353 5.316744 2.831623 4.520295 5.192051 4.687680 5.737271 6.462629 5.972772 6.835643 1.078185 6.915865 3.156578 4.441574 6.031359 5.872141 5.534250 6.302978 2.618941 3.775869 5.370841 4.312360 6.005860 7.342823 6.588472 6.696109 6.391567 7.776136 0.000000 4.105502 6.845008 5.625018 6.543093 3.133726 2.098917 2.153989 5.247905 7.040539 7.492627 7.502421 4.481791 4.997270 7.548948 4.518518 5.793756 8.305524 4.973661 6.167626 3.140658 5.784710 1.078794 7.608207 7.773720 8.411169 7.077924 8.562764 5.171965 4.678141 8.222918 6.600362 6.421280 9.280538 7.862802 8.580518 5.039620 7.002547 4.169772 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2634409 0.2147712 0.1719062 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 619 619 619 619 619 MxSgAt= 39 MxSgA2= 39. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2213.0066480095 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 -0.0497349811 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2226.8591354297 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 -0.0512161071 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2208.4182278864 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 -0.0495122559 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2211.5421690521 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 -0.0496178777 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2227.8878272440 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 -0.0515466741 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2220.4877399422 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 -0.0506695838 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2223.6937382102 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 -0.0508819392 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2225.7211532770 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 -0.0510978468 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2225.5620252100 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 -0.0510974819 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2225.1037152031 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 -0.0510523454 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2225.2083871756 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 -0.0510670898 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2225.3094045281 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 -0.0510759215 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2225.3000579793 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 -0.0510751951 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 1.02D-06 NBF= 602 NBsUse= 600 1.00D-06 EigRej= 5.24D-07 NBFU= 600 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 619 619 619 619 619 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1816.72680710852 -1816.94435754485 -0.217550436331 -1817.23147631870 -0.287118773849 -1817.24660016822 -0.015123849525 -1817.25857121098 -0.011971042751 -1817.25898910406 -0.000417893088 -1817.25903583182 -0.000046727757 -1817.25903900693 -0.000003175110 -1817.25903927141 -0.000000264476 -1817.25903929507 -0.000000023668 -1817.25903929773 -0.000000002651 -1817.25903929789 -0.000000000164 -1817.25903929797 -0.000000000079 -1817.25903929817 -0.000000000202 -1817.25903929807 0.000000000105 -1817.25903930 15 1.812069636930e+03 -8.763030913214e+03 2.890813464153e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1.26374246e+00 -1.73524023e+00 1.99979751e+00 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 -0.003954721 0.003238098 0.014846418 0.005400242 -0.014407315 -0.000595476 -0.001143894 0.006518997 0.014090092 0.005562563 0.007678438 -0.014042768 -0.008650415 0.007082626 -0.006019588 0.011534190 -0.011236693 -0.009982469 0.002751885 0.001730908 0.015390338 0.012372808 -0.002743819 0.001250787 -0.012456346 -0.000982486 -0.004079560 -0.012052259 -0.003539100 -0.005257684 -0.000723655 -0.002698858 -0.000353111 -0.000239516 0.006357702 -0.006785901 0.000688820 -0.000984058 -0.001161735 0.000130279 0.001838835 0.001577386 0.000664797 -0.002796206 -0.005564727 0.000473854 0.001535465 -0.004802936 -0.001517322 -0.002282204 0.002066022 0.000453549 -0.003667963 0.003744128 0.001095227 -0.000628927 -0.004990550 -0.012043729 0.011361586 0.000465559 -0.002732261 0.007297319 0.000665659 0.013431016 -0.007792243 0.009752956 0.001140163 0.000345038 0.000534271 0.001841559 -0.000269527 0.000935705 0.000663156 0.001360718 -0.000155596 0.002019544 0.000385472 0.000114906 -0.001187554 0.000021462 -0.001147522 -0.002270158 -0.001125876 0.000549817 -0.000770056 -0.002041369 -0.000547113 -0.000959899 0.001559180 -0.000277165 0.002110532 0.000438057 0.000165614 -0.000897171 0.001606652 0.000182227 -0.001641462 -0.000357523 -0.001684478 0.001713732 -0.001642983 -0.000171137 -0.000793515 0.000535906 0.002349729 0.000069870 -0.000203522 0.000424655 0.000416575 -0.000812694 -0.000706662 -0.000688659 -0.000257073 -0.000979195 0.000188232 -0.000422023 0.000199105 0.015390338 0.005283805 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1817.26380125568 -1817.26380384986 -0.000002594178 -1817.26380385919 -0.000000009329 -1817.26380388425 -0.000000025060 -1817.26380388596 -0.000000001716 -1817.26380388655 -0.000000000590 -1817.26380388620 0.000000000350 -1817.26380388620 0.000000000004 -1817.26380388651 -0.000000000304 -1817.26380389 9 1.811357556107e+03 -8.727257847326e+03 2.873380841219e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT139049.900S Wed Sep 8 15:54:22 2021 8.73096830e-01 -2.03361616e+00 2.03923818e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1817.2638039 3.706E-9 1.132E-5 2.9862869,-0.5097589,-2.476528,-4.409698,-0.4523408,-6.744392 C01 [X(C15H17Cl2N3O2)] -2.0470227 0.5122007 -2.1456313 0.000000341 0.000001276 0.000017025 0.000006595 -0.000011005 0.000006498 -0.000005281 0.000000758 -0.000005009 0.000019887 -0.000011272 -0.000010494 -0.000026725 -0.000032862 0.000020607 0.000017558 0.000001703 0.000012435 -0.000035600 -0.000032521 0.000007963 0.000000637 -0.000016610 0.000023435 0.000006265 -0.000008176 -0.000006160 -0.000005428 0.000000840 0.000009750 -0.000004808 0.000001942 -0.000007072 -0.000006282 0.000007623 -0.000014924 -0.000015404 0.000016844 0.000003758 -0.000003656 -0.000000985 -0.000007873 -0.000002690 -0.000001630 -0.000013843 0.000003848 -0.000002546 -0.000000689 0.000002576 0.000000976 -0.000009324 0.000006268 -0.000003732 0.000013474 -0.000000496 -0.000000996 0.000000955 0.000035211 0.000048168 -0.000018253 -0.000001229 0.000018320 0.000008046 0.000002746 0.000023936 -0.000011320 -0.000000132 0.000002550 -0.000005157 0.000004921 -0.000004988 0.000001301 0.000005938 -0.000004884 -0.000006643 0.000004088 -0.000001065 -0.000002987 -0.000000304 -0.000004368 -0.000004538 -0.000006849 -0.000002076 -0.000003014 0.000011318 0.000008167 0.000011094 -0.000003208 -0.000000199 -0.000004865 -0.000002070 0.000001978 -0.000001591 0.000006327 0.000001434 -0.000001188 -0.000003462 -0.000002636 -0.000007096 -0.000001034 0.000000709 -0.000003556 -0.000003942 0.000002535 -0.000006194 -0.000001090 0.000002862 0.000003699 0.000006393 0.000001022 0.000003683 -0.000006041 -0.000002814 0.000001531 -0.000005186 0.000001721 0.000006537 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-324 PAULAPLA Optimization propiconazole_RR CONF15 water EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization propiconazole_RR CONF15 water 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/water/CONF15/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 1.7618 1.7624 1.4117 1.4586 1.4199 1.4399 1.3625 1.4506 1.344 1.3208 1.3259 1.3627 1.5372 1.5431 1.5394 1.5201 1.0924 1.0945 1.0883 1.53 1.0956 1.0973 1.0891 1.0885 1.4004 1.4006 1.5292 1.0964 1.0938 1.3949 1.3888 1.0817 1.0951 1.0951 1.094 1.3868 1.0811 1.3889 1.082 1.0782 1.0788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 108.2837 105.3195 122.3091 109.5443 128.0513 102.5408 102.6435 104.9625 109.7459 113.1977 105.1776 110.2836 112.8775 103.2114 111.4567 105.8558 114.1425 111.1154 110.5407 104.1142 109.9097 107.8848 111.4582 113.3793 109.8626 113.4604 108.494 107.7158 110.2593 109.7884 106.8811 114.0387 108.2509 108.4624 107.5082 108.9693 109.5496 125.8071 117.2156 116.9541 112.3549 109.1076 109.0287 109.8906 109.5344 106.7627 123.2243 115.0414 121.7255 122.6514 118.5137 118.8325 111.1608 110.8062 111.4306 107.6786 107.8175 107.7827 118.9779 120.2106 120.8109 118.3015 120.6787 121.0196 110.3745 122.7357 126.8853 118.9443 119.6797 121.3758 114.8896 121.6956 123.4115 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 30.4764 143.0494 -89.8501 -10.5176 112.417 -127.3482 -38.8166 -154.5919 83.4226 31.4022 -88.0869 152.1384 -177.0449 -0.3307 89.5579 -150.8416 -32.0539 -86.5089 33.0916 151.8793 0.7867 -179.9345 177.2597 -3.4615 -0.2245 -179.5807 -0.8541 179.9043 0.6784 -179.9778 65.8235 -54.1952 -172.8452 178.2567 58.238 -60.412 -61.4564 178.5249 59.8748 -35.8641 145.9453 -153.1129 28.6965 89.5709 -88.6197 -12.7461 105.6866 -129.7268 -133.8761 -15.4434 109.1432 100.3019 -141.2654 -16.6788 65.9207 -56.9803 -172.3394 -177.639 59.4601 -55.899 -51.5157 -174.4167 70.2242 -176.0529 61.8205 -54.4332 -54.1298 -176.2564 67.4899 63.371 -58.7556 -175.0093 -0.7059 -179.574 177.4889 -1.3792 179.4312 -1.1414 1.0774 -179.4952 -59.0666 60.6322 -179.3592 62.6147 -177.6865 -57.6779 179.6028 -60.6984 59.3102 -178.187 1.5354 0.7679 -179.5097 -0.1595 179.6858 -179.5851 0.2602 -179.9742 0.2158 0.3051 -179.5048 179.6792 -0.5122 -0.1655 179.643 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00191 0.00271 0.00285 0.00347 0.00574 0.00906 0.01088 0.01244 0.01436 0.01679 0.01728 0.01802 0.02051 0.02429 0.02473 0.02510 0.02682 0.02995 0.03383 0.03643 0.03693 0.03718 0.03800 0.03907 0.04105 0.04471 0.04529 0.04562 0.04759 0.04917 0.05005 0.05170 0.05864 0.06655 0.06942 0.07046 0.07285 0.07331 0.08603 0.08954 0.09237 0.10037 0.10495 0.11179 0.11233 0.11411 0.11909 0.11993 0.11996 0.12254 0.12332 0.12693 0.13650 0.13868 0.15107 0.15306 0.15351 0.15730 0.17468 0.17848 0.18193 0.19122 0.20132 0.21127 0.21256 0.22034 0.22508 0.23355 0.23748 0.24699 0.25250 0.25354 0.26010 0.26812 0.27998 0.28641 0.29020 0.29835 0.31294 0.31695 0.32309 0.32521 0.32740 0.32780 0.32978 0.33162 0.33289 0.33594 0.33960 0.34099 0.34609 0.35029 0.35150 0.36038 0.36318 0.36506 0.36636 0.37148 0.37544 0.38168 0.38425 0.39854 0.41975 0.42482 0.43482 0.46054 0.46479 0.48879 0.50442 0.55056 0.60814 Angle between quadratic step and forces= 68.36 degrees. 1 2 0.00043486 0.00000008 0.00000005 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.32925 3.33050 2.66775 2.75627 2.68315 2.72109 2.57475 2.74114 2.53987 2.49589 2.50567 2.57510 2.90484 2.91607 2.90906 2.87258 2.06434 2.06839 2.05652 2.89123 2.07038 2.07357 2.05812 2.05703 2.64638 2.64674 2.88986 2.07188 2.06694 2.63603 2.62454 2.04412 2.06944 2.06941 2.06731 2.62062 2.04308 2.62455 2.04466 2.03747 2.03863 1.88991 1.83817 2.13470 1.91191 2.23492 1.78967 1.79147 1.83194 1.91543 1.97567 1.83570 1.92481 1.97008 1.80138 1.94529 1.84753 1.99216 1.93933 1.92930 1.81714 1.91829 1.88295 1.94531 1.97884 1.91746 1.98026 1.89358 1.88000 1.92439 1.91617 1.86543 1.99035 1.88933 1.89303 1.87637 1.90187 1.91200 2.19575 2.04580 2.04123 1.96096 1.90429 1.90291 1.91795 1.91174 1.86336 2.15067 2.00785 2.12451 2.14067 2.06845 2.07402 1.94012 1.93393 1.94483 1.87935 1.88177 1.88116 2.07656 2.09807 2.10855 2.06475 2.10624 2.11219 1.92640 2.14214 2.21457 2.07597 2.08880 2.11841 2.00520 2.12399 2.15394 0.53191 2.49668 -1.56818 -0.18357 1.96205 -2.22265 -0.67748 -2.69814 1.45600 0.54807 -1.53741 2.65532 -3.09002 -0.00577 1.56308 -2.63268 -0.55945 -1.50987 0.57756 2.65079 0.01373 -3.14045 3.09376 -0.06041 -0.00392 -3.13427 -0.01491 3.13992 0.01184 -3.14121 1.14884 -0.94588 -3.01672 3.11117 1.01645 -1.05439 -1.07262 3.11585 1.04501 -0.62595 2.54723 -2.67232 0.50085 1.56331 -1.54671 -0.22246 1.84458 -2.26416 -2.33658 -0.26954 1.90491 1.75060 -2.46555 -0.29110 1.15053 -0.99449 -3.00789 -3.10038 1.03777 -0.97562 -0.89912 -3.04415 1.22564 -3.07270 1.07897 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-0.00014 0.00039 -0.00010 -0.00025 -0.00009 0.00044 0.00045 0.00042 0.00041 0.00043 0.00040 0.00034 0.00035 0.00032 -0.00028 -0.00033 -0.00023 -0.00028 -0.00017 -0.00022 0.00006 0.00003 0.00002 0.00011 0.00008 0.00007 0.00007 0.00003 0.00003 -0.00013 -0.00006 -0.00006 -0.00017 -0.00010 -0.00010 -0.00013 -0.00007 -0.00006 0.00047 0.00045 0.00043 0.00039 0.00036 0.00034 0.00038 0.00035 0.00033 -0.00008 -0.00003 -0.00003 0.00002 0.00010 0.00009 0.00005 0.00005 0.00012 0.00013 0.00012 0.00016 0.00016 0.00015 0.00015 0.00016 0.00015 -0.00002 0.00004 -0.00007 -0.00001 -0.00007 -0.00002 -0.00007 -0.00001 0.00008 0.00005 0.00002 -0.00001 -0.00001 0.00002 -0.00006 -0.00003 3.32932 3.33056 2.66775 2.75627 2.68318 2.72111 2.57478 2.74116 2.53984 2.49587 2.50567 2.57509 2.90485 2.91597 2.90903 2.87257 2.06435 2.06840 2.05652 2.89121 2.07038 2.07357 2.05812 2.05703 2.64637 2.64676 2.88985 2.07188 2.06695 2.63603 2.62453 2.04412 2.06945 2.06941 2.06731 2.62061 2.04307 2.62455 2.04466 2.03747 2.03863 1.88990 1.83815 2.13471 1.91192 2.23491 1.78965 1.79146 1.83195 1.91543 1.97567 1.83563 1.92473 1.97021 1.80139 1.94527 1.84752 1.99211 1.93936 1.92935 1.81716 1.91826 1.88294 1.94526 1.97890 1.91746 1.98027 1.89352 1.88005 1.92436 1.91619 1.86542 1.99034 1.88937 1.89295 1.87629 1.90199 1.91201 2.19577 2.04578 2.04123 1.96092 1.90432 1.90292 1.91798 1.91172 1.86336 2.15068 2.00782 2.12453 2.14067 2.06846 2.07402 1.94014 1.93391 1.94482 1.87935 1.88177 1.88117 2.07652 2.09808 2.10857 2.06474 2.10622 2.11222 1.92640 2.14215 2.21456 2.07596 2.08879 2.11844 2.00522 2.12398 2.15393 0.53195 2.49665 -1.56805 -0.18363 1.96191 -2.22274 -0.67746 -2.69810 1.45598 0.54802 -1.53740 2.65534 -3.09017 -0.00555 1.56303 -2.63282 -0.55959 -1.51037 0.57698 2.65020 0.01333 -3.14040 3.09376 -0.05996 -0.00390 -3.13442 -0.01452 3.13983 0.01159 -3.14129 1.14927 -0.94543 -3.01630 3.11158 1.01687 -1.05399 -1.07228 3.11620 1.04533 -0.62623 2.54690 -2.67256 0.50057 1.56313 -1.54693 -0.22240 1.84460 -2.26414 -2.33647 -0.26946 1.90498 1.75066 -2.46552 -0.29107 1.15040 -0.99456 -3.00795 -3.10056 1.03767 -0.97572 -0.89925 -3.04421 1.22558 -3.07223 1.07942 -0.94961 -0.94435 -3.07589 1.17826 1.10641 -1.02513 -3.05416 -0.01240 -3.13419 3.09773 -0.02405 3.13176 -0.01983 0.01886 -3.13274 -1.03078 1.05836 -3.13029 1.09299 -3.10105 -1.00652 3.13481 -1.05923 1.03531 -3.10997 0.02683 0.01333 -3.13305 -0.00286 3.13609 -3.13442 0.00453 -3.14106 0.00382 0.00535 -3.13296 3.13599 -0.00892 -0.00295 3.13533 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000006 0.001959 0.000435 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.799593e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2225.3000579793 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 -0.0510751951 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.367902 0.000000 2.971790 6.844197 0.000000 4.591525 6.672736 2.245879 0.000000 3.349410 6.867029 2.977365 3.675701 0.000000 3.456450 6.195896 4.007488 4.528718 1.362499 0.000000 3.603460 7.827489 4.370177 5.707316 2.192144 2.261921 0.000000 3.276115 6.105434 1.411710 1.419862 2.506711 3.337626 4.415163 0.000000 3.940033 7.226102 1.458557 2.350380 4.396162 5.394532 5.808584 2.326427 0.000000 4.775033 6.911678 2.350208 1.439937 4.721846 5.608242 6.531076 2.273708 1.539409 0.000000 3.766892 6.877833 2.461743 3.587626 5.307542 6.108007 6.416705 3.359159 1.520106 2.568018 0.000000 3.880152 6.841476 2.412910 2.349844 1.450551 2.464384 3.602050 1.537175 3.594337 3.564239 4.754851 0.000000 2.787213 4.565680 2.467862 2.432352 3.068907 3.291754 4.745547 1.543120 3.171070 3.002765 3.612418 2.566798 0.000000 3.733741 7.685750 3.057469 4.788133 5.665906 6.482041 6.269120 4.273930 2.550166 3.936263 1.529972 5.440004 4.580259 0.000000 1.761762 4.016470 3.017076 3.729712 3.409860 3.334821 4.478809 2.621252 3.797911 4.049701 3.775177 3.468912 1.400404 4.392533 0.000000 4.050963 4.013848 3.663236 2.752327 4.054026 4.058424 5.872215 2.513914 4.068213 3.376886 4.496746 3.347774 1.400593 5.680615 2.387657 0.000000 4.289306 7.697731 4.418556 6.039577 6.837833 7.467130 7.241621 5.494655 3.906501 5.109330 2.541495 6.726435 5.457592 1.529248 4.981128 6.453111 0.000000 2.670215 2.719362 4.377981 4.832146 4.560300 4.145412 5.433237 3.894269 4.991130 5.085927 4.722768 4.686981 2.441601 5.338469 1.394928 2.769634 5.600317 0.000000 4.543632 2.731125 4.852988 4.115640 5.064109 4.752538 6.640994 3.822896 5.204976 4.564051 5.329467 4.594880 2.447355 6.457240 2.785896 1.388848 6.963642 2.420247 0.000000 3.434170 7.783733 3.283855 4.565154 1.344044 2.210905 1.325945 3.368964 4.715374 5.396956 5.529394 2.512746 4.048942 5.529615 4.111871 5.212547 6.694971 5.294766 6.197041 0.000000 3.974972 1.762422 5.118390 4.966416 5.257146 4.774282 6.433212 4.343257 5.571140 5.280032 5.404139 5.130216 2.803317 6.286348 2.396524 2.384710 6.561805 1.386770 1.388852 6.212617 0.000000 3.556932 6.856497 4.652848 5.611323 2.093398 1.320766 1.362683 4.318002 6.092541 6.566550 6.669814 3.492960 4.291636 6.754665 3.992305 5.208106 7.646912 4.723182 5.798155 2.099050 5.570524 0.000000 4.695685 8.314571 2.047287 2.952052 4.846173 5.996908 6.128745 3.074034 1.092403 2.185119 2.160871 4.052462 4.160760 2.746278 4.788137 5.066585 4.202493 6.029985 6.257559 4.963201 6.650572 6.607665 0.000000 4.837698 6.179570 3.000572 2.084439 5.262915 5.946105 7.055342 2.761660 2.191028 1.094547 2.607560 4.184572 2.909191 4.121804 3.855508 2.992948 5.027455 4.644437 3.953465 6.034130 4.667198 6.937633 3.023285 0.000000 5.812917 7.861097 3.184078 2.054318 5.501566 6.475387 7.341514 3.174116 2.209900 1.088264 3.248747 4.241498 4.040592 4.544606 5.134412 4.270766 5.734895 6.155052 5.447620 6.132610 6.269453 7.448719 2.382911 1.786555 0.000000 3.245132 5.807667 2.674087 3.615802 5.160420 5.739986 6.291603 3.225474 2.137197 2.793905 1.095595 4.689767 2.998066 2.168409 2.971611 3.801591 2.749208 3.739012 4.442515 5.534650 4.392731 6.341577 3.050951 2.491232 3.675650 0.000000 4.814118 7.348288 3.383504 4.047336 6.286647 7.100567 7.492593 4.149583 2.128352 2.754615 1.097286 5.587948 4.386376 2.163693 4.657562 5.037149 2.814795 5.467705 5.804009 6.561815 5.975609 7.727712 2.533960 2.621866 3.150673 1.761408 0.000000 4.600095 7.886983 2.591024 2.541733 2.068765 3.290281 3.937731 2.134570 3.622557 3.661459 4.967752 1.089113 3.482451 5.572422 4.405807 4.251453 6.982225 5.688447 5.565392 2.687084 6.157204 4.130630 3.784806 4.497590 4.108178 5.134195 5.734969 0.000000 4.589793 6.655237 3.338662 2.581574 2.071006 2.597072 4.225499 2.153053 4.358078 3.975081 5.509409 1.088532 2.795824 6.351586 3.836708 3.123014 7.585493 4.850521 4.298064 3.316260 5.022666 3.818553 4.881951 4.462144 4.585965 5.331004 6.260985 1.778900 0.000000 4.637504 8.731621 3.474916 5.143475 6.150866 7.115221 6.729066 4.794940 2.805996 4.224270 2.154319 5.853091 5.368796 1.096391 5.340410 6.461003 2.163690 6.369425 7.349245 5.898517 7.286642 7.366361 2.558944 4.586903 4.604646 3.065884 2.477673 5.783524 6.807441 0.000000 2.950644 7.527993 2.690787 4.750038 4.899476 5.685842 5.263063 3.951906 2.746858 4.208073 2.151370 4.911370 4.281917 1.093779 3.950881 5.540155 2.157206 4.989242 6.341416 4.617008 6.084312 5.820299 2.982530 4.503478 4.932749 2.538976 3.059611 5.079689 5.884469 1.757882 0.000000 4.922236 4.863426 3.920907 2.366523 4.352506 4.516567 6.375715 2.656492 4.180355 3.151900 4.856811 3.348075 2.139670 6.159084 3.368361 1.081701 7.059788 3.851323 2.132595 5.572995 3.363088 5.763899 5.068960 2.863448 3.840235 4.337075 5.270752 4.087711 2.927912 6.811990 6.095840 0.000000 5.220685 8.079884 5.039435 6.380815 7.659852 8.321389 8.233052 6.054387 4.240138 5.264884 2.800348 7.388260 6.016070 2.178744 5.672546 6.857297 1.095103 6.213695 7.330691 7.606959 7.017017 8.600959 4.481767 5.077514 5.751717 3.076515 2.629938 7.609508 8.195697 2.533020 3.075134 7.381294 0.000000 3.791297 6.775352 4.527967 6.070352 6.683749 7.126012 7.065171 5.408644 4.202342 5.258965 2.807154 6.659060 5.072298 2.174286 4.390207 6.005470 1.095086 4.794855 6.331452 6.644347 5.769675 7.304248 4.733850 5.015770 6.025116 2.567033 3.200948 7.079605 7.441406 3.077293 2.508807 6.734142 1.768282 0.000000 4.730703 8.484066 5.091892 6.906659 7.322989 7.951565 7.428141 6.264851 4.722702 6.042452 3.496478 7.367188 6.291469 2.181258 5.708596 7.375697 1.093973 6.326143 7.886420 6.990532 7.394046 7.962425 4.870321 6.053330 6.642057 3.767546 3.807513 7.569692 8.289933 2.505261 2.508716 8.013032 1.768947 1.768543 0.000000 2.765221 2.860111 5.054401 5.801286 5.158994 4.645618 5.628750 4.770635 5.685343 5.972390 5.222666 5.503981 3.416866 5.583620 2.152307 3.850771 5.613440 1.081149 3.400775 5.698874 2.151261 4.953505 6.683920 5.537428 7.050603 4.237948 5.985717 6.484800 5.747465 6.652443 5.173748 4.932466 6.284556 4.695878 6.209632 0.000000 5.625238 2.883069 5.772197 4.717690 5.935091 5.584157 7.588247 4.666035 6.014408 5.167837 6.171207 5.363818 3.423843 7.388270 3.867862 2.152448 7.867854 3.402635 1.081987 7.133479 2.156016 6.680658 7.043633 4.482845 5.925366 5.307056 6.521755 6.291506 4.904804 8.251892 7.345343 2.462616 8.144483 7.238299 8.826786 4.297830 0.000000 3.882522 8.548004 3.124080 4.583499 2.129839 3.237034 2.153315 3.548375 4.424863 5.260353 5.316744 2.831623 4.520295 5.192051 4.687680 5.737271 6.462629 5.972772 6.835643 1.078185 6.915865 3.156578 4.441574 6.031359 5.872141 5.534250 6.302978 2.618941 3.775869 5.370841 4.312360 6.005860 7.342823 6.588472 6.696109 6.391567 7.776136 0.000000 4.105502 6.845008 5.625018 6.543093 3.133726 2.098917 2.153989 5.247905 7.040539 7.492627 7.502421 4.481791 4.997270 7.548948 4.518518 5.793756 8.305524 4.973661 6.167626 3.140658 5.784710 1.078794 7.608207 7.773720 8.411169 7.077924 8.562764 5.171965 4.678141 8.222918 6.600362 6.421280 9.280538 7.862802 8.580518 5.039620 7.002547 4.169772 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2634409 0.2147712 0.1719062 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 1.02D-06 NBF= 602 NBsUse= 600 1.00D-06 EigRej= 5.24D-07 NBFU= 600 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 619 619 619 619 619 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26380388636 -1817.26380388644 -0.000000000077 -1817.26380389 2 1.811357555963e+03 -8.727257846457e+03 2.873380840494e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12043 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 4.55D-14 1.00D-09 XBig12= 2.44D+02 5.90D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.55D-14 1.00D-09 XBig12= 4.51D+01 1.26D+00. 117 vectors produced by pass 2 Test12= 4.55D-14 1.00D-09 XBig12= 3.77D-01 5.59D-02. 117 vectors produced by pass 3 Test12= 4.55D-14 1.00D-09 XBig12= 1.75D-03 2.90D-03. 117 vectors produced by pass 4 Test12= 4.55D-14 1.00D-09 XBig12= 5.58D-06 2.35D-04. 103 vectors produced by pass 5 Test12= 4.55D-14 1.00D-09 XBig12= 1.26D-08 1.26D-05. 48 vectors produced by pass 6 Test12= 4.55D-14 1.00D-09 XBig12= 2.09D-11 4.13D-07. 3 vectors produced by pass 7 Test12= 4.55D-14 1.00D-09 XBig12= 2.54D-14 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 739 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 313.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 358.044 9.331 256.431 -3.807 -20.007 326.669 377.993 11.038 260.069 -8.707 -23.003 354.277 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT108567.100S Wed Sep 8 17:09:58 2021 8.73096764e-01 -2.03361607e+00 2.03923830e+00 3.58043969e+02 9.33089866e+00 2.56430761e+02 -3.80693917e+00 -2.00065309e+01 3.26668813e+02 -8.3387 -5.5987 0.0007 0.0010 0.0017 4.8719 24.7688 30.8811 43.3111 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 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-0.000006040 -0.000002815 0.000001531 -0.000005186 0.000001720 0.000006538 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 8-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF15 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction propiconazole_RR CONF15 water 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 2225.3000579793 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 -0.0510751951 PCM SMD-Coulomb. 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4.774282 6.433212 4.343257 5.571140 5.280032 5.404139 5.130216 2.803317 6.286348 2.396524 2.384710 6.561805 1.386770 1.388852 6.212617 0.000000 3.556932 6.856497 4.652848 5.611323 2.093398 1.320766 1.362683 4.318002 6.092541 6.566550 6.669814 3.492960 4.291636 6.754665 3.992305 5.208106 7.646912 4.723182 5.798155 2.099050 5.570524 0.000000 4.695685 8.314571 2.047287 2.952052 4.846173 5.996908 6.128745 3.074034 1.092403 2.185119 2.160871 4.052462 4.160760 2.746278 4.788137 5.066585 4.202493 6.029985 6.257559 4.963201 6.650572 6.607665 0.000000 4.837698 6.179570 3.000572 2.084439 5.262915 5.946105 7.055342 2.761660 2.191028 1.094547 2.607560 4.184572 2.909191 4.121804 3.855508 2.992948 5.027455 4.644437 3.953465 6.034130 4.667198 6.937633 3.023285 0.000000 5.812917 7.861097 3.184078 2.054318 5.501566 6.475387 7.341514 3.174116 2.209900 1.088264 3.248747 4.241498 4.040592 4.544606 5.134412 4.270766 5.734895 6.155052 5.447620 6.132610 6.269453 7.448719 2.382911 1.786555 0.000000 3.245132 5.807667 2.674087 3.615802 5.160420 5.739986 6.291603 3.225474 2.137197 2.793905 1.095595 4.689767 2.998066 2.168409 2.971611 3.801591 2.749208 3.739012 4.442515 5.534650 4.392731 6.341577 3.050951 2.491232 3.675650 0.000000 4.814118 7.348288 3.383504 4.047336 6.286647 7.100567 7.492593 4.149583 2.128352 2.754615 1.097286 5.587948 4.386376 2.163693 4.657562 5.037149 2.814795 5.467705 5.804009 6.561815 5.975609 7.727712 2.533960 2.621866 3.150673 1.761408 0.000000 4.600095 7.886983 2.591024 2.541733 2.068765 3.290281 3.937731 2.134570 3.622557 3.661459 4.967752 1.089113 3.482451 5.572422 4.405807 4.251453 6.982225 5.688447 5.565392 2.687084 6.157204 4.130630 3.784806 4.497590 4.108178 5.134195 5.734969 0.000000 4.589793 6.655237 3.338662 2.581574 2.071006 2.597072 4.225499 2.153053 4.358078 3.975081 5.509409 1.088532 2.795824 6.351586 3.836708 3.123014 7.585493 4.850521 4.298064 3.316260 5.022666 3.818553 4.881951 4.462144 4.585965 5.331004 6.260985 1.778900 0.000000 4.637504 8.731621 3.474916 5.143475 6.150866 7.115221 6.729066 4.794940 2.805996 4.224270 2.154319 5.853091 5.368796 1.096391 5.340410 6.461003 2.163690 6.369425 7.349245 5.898517 7.286642 7.366361 2.558944 4.586903 4.604646 3.065884 2.477673 5.783524 6.807441 0.000000 2.950644 7.527993 2.690787 4.750038 4.899476 5.685842 5.263063 3.951906 2.746858 4.208073 2.151370 4.911370 4.281917 1.093779 3.950881 5.540155 2.157206 4.989242 6.341416 4.617008 6.084312 5.820299 2.982530 4.503478 4.932749 2.538976 3.059611 5.079689 5.884469 1.757882 0.000000 4.922236 4.863426 3.920907 2.366523 4.352506 4.516567 6.375715 2.656492 4.180355 3.151900 4.856811 3.348075 2.139670 6.159084 3.368361 1.081701 7.059788 3.851323 2.132595 5.572995 3.363088 5.763899 5.068960 2.863448 3.840235 4.337075 5.270752 4.087711 2.927912 6.811990 6.095840 0.000000 5.220685 8.079884 5.039435 6.380815 7.659852 8.321389 8.233052 6.054387 4.240138 5.264884 2.800348 7.388260 6.016070 2.178744 5.672546 6.857297 1.095103 6.213695 7.330691 7.606959 7.017017 8.600959 4.481767 5.077514 5.751717 3.076515 2.629938 7.609508 8.195697 2.533020 3.075134 7.381294 0.000000 3.791297 6.775352 4.527967 6.070352 6.683749 7.126012 7.065171 5.408644 4.202342 5.258965 2.807154 6.659060 5.072298 2.174286 4.390207 6.005470 1.095086 4.794855 6.331452 6.644347 5.769675 7.304248 4.733850 5.015770 6.025116 2.567033 3.200948 7.079605 7.441406 3.077293 2.508807 6.734142 1.768282 0.000000 4.730703 8.484066 5.091892 6.906659 7.322989 7.951565 7.428141 6.264851 4.722702 6.042452 3.496478 7.367188 6.291469 2.181258 5.708596 7.375697 1.093973 6.326143 7.886420 6.990532 7.394046 7.962425 4.870321 6.053330 6.642057 3.767546 3.807513 7.569692 8.289933 2.505261 2.508716 8.013032 1.768947 1.768543 0.000000 2.765221 2.860111 5.054401 5.801286 5.158994 4.645618 5.628750 4.770635 5.685343 5.972390 5.222666 5.503981 3.416866 5.583620 2.152307 3.850771 5.613440 1.081149 3.400775 5.698874 2.151261 4.953505 6.683920 5.537428 7.050603 4.237948 5.985717 6.484800 5.747465 6.652443 5.173748 4.932466 6.284556 4.695878 6.209632 0.000000 5.625238 2.883069 5.772197 4.717690 5.935091 5.584157 7.588247 4.666035 6.014408 5.167837 6.171207 5.363818 3.423843 7.388270 3.867862 2.152448 7.867854 3.402635 1.081987 7.133479 2.156016 6.680658 7.043633 4.482845 5.925366 5.307056 6.521755 6.291506 4.904804 8.251892 7.345343 2.462616 8.144483 7.238299 8.826786 4.297830 0.000000 3.882522 8.548004 3.124080 4.583499 2.129839 3.237034 2.153315 3.548375 4.424863 5.260353 5.316744 2.831623 4.520295 5.192051 4.687680 5.737271 6.462629 5.972772 6.835643 1.078185 6.915865 3.156578 4.441574 6.031359 5.872141 5.534250 6.302978 2.618941 3.775869 5.370841 4.312360 6.005860 7.342823 6.588472 6.696109 6.391567 7.776136 0.000000 4.105502 6.845008 5.625018 6.543093 3.133726 2.098917 2.153989 5.247905 7.040539 7.492627 7.502421 4.481791 4.997270 7.548948 4.518518 5.793756 8.305524 4.973661 6.167626 3.140658 5.784710 1.078794 7.608207 7.773720 8.411169 7.077924 8.562764 5.171965 4.678141 8.222918 6.600362 6.421280 9.280538 7.862802 8.580518 5.039620 7.002547 4.169772 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2634409 0.2147712 0.1719062 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 1.02D-06 NBF= 602 NBsUse= 600 1.00D-06 EigRej= 5.24D-07 NBFU= 600 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 619 619 619 619 619 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26380388614 -1817.26380389 1 1.811357555875e+03 -8.727257846651e+03 2.873380840777e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1006.700S Wed Sep 8 17:10:44 2021 GINC-CIBELES2-324 PAULAPLA 08-Sep-2021 0 Wavefunction propiconazole_RR CONF15 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2638039 RMSD=2.927e-09 Dipole=-2.0470226,0.5122006,-2.1456315 Quadrupole=2.9862871,-0.5097586,-2.4765286,-4.4096986,-0.4523423,-6.7443926 PG=C01 [X(C15H17Cl2N3O2)] 0 -0.1332504648 -0.3776453075 1.8201473271 0 1.7635492377 -4.4183989743 -1.1612673595 0 -1.3096096965 1.5976151837 -0.0629516964 0 -0.7869776608 1.651400502 -2.2465116105 0 1.5361012586 2.2299901258 0.5426312616 0 2.6134538281 1.4184877096 0.7354510383 0 1.9978358291 2.3982885791 2.6789763973 0 -0.2563185931 1.3399586991 -0.9668971774 0 -2.5724627139 1.3474659676 -0.7485290406 0 -2.1476881063 1.1811678372 -2.2187985545 0 -3.2904058238 0.1397009277 -0.1683700765 0 0.8784255171 2.3527595502 -0.7444149944 0 0.230625367 -0.1238903405 -0.9315358129 0 -3.7559574071 0.3430511094 1.2747947268 0 0.309262777 -0.9338880764 0.2081355968 0 0.6667529632 -0.683222994 -2.1392616652 0 -4.3881390159 -0.9180560668 1.8651808733 0 0.7722961222 -2.2481337623 0.1434527218 0 1.1385482696 -1.9860023373 -2.2345176805 0 1.1822412351 2.7926933796 1.7107927672 0 1.179332471 -2.7575888184 -1.0804377072 0 2.8464761477 1.5535727082 2.0284613835 0 -3.170584193 2.2512475872 -0.6115151398 0 -2.1861337383 0.132661669 -2.5305515916 0 -2.7268786694 1.7931682993 -2.9075013994 0 -2.6220659878 -0.7260226401 -0.2329745698 0 -4.1538117319 -0.0756976148 -0.810374217 0 0.445676053 3.3498787888 -0.8125854635 0 1.6247920157 2.2253617622 -1.5264695362 0 -4.4744485544 1.1705854526 1.3068966526 0 -2.9005649956 0.6440615798 1.8863900969 0 0.6249056698 -0.0768401192 -3.0340386693 0 -5.2534766792 -1.2394665197 1.2759986168 0 -3.6692767187 -1.7440606874 1.8780931403 0 -4.7254995206 -0.7526481564 2.892606988 0 0.8153683584 -2.8543754318 1.0376002048 0 1.4629323109 -2.3875250305 -3.1854383401 0 0.3518870871 3.4744037976 1.8017119013 0 3.6580823286 1.0357736729 2.5152642064 Gaussian 16 8-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 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF15 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 CONF15 water 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 2225.3000579793 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 -0.0510751951 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.367902 0.000000 2.971790 6.844197 0.000000 4.591525 6.672736 2.245879 0.000000 3.349410 6.867029 2.977365 3.675701 0.000000 3.456450 6.195896 4.007488 4.528718 1.362499 0.000000 3.603460 7.827489 4.370177 5.707316 2.192144 2.261921 0.000000 3.276115 6.105434 1.411710 1.419862 2.506711 3.337626 4.415163 0.000000 3.940033 7.226102 1.458557 2.350380 4.396162 5.394532 5.808584 2.326427 0.000000 4.775033 6.911678 2.350208 1.439937 4.721846 5.608242 6.531076 2.273708 1.539409 0.000000 3.766892 6.877833 2.461743 3.587626 5.307542 6.108007 6.416705 3.359159 1.520106 2.568018 0.000000 3.880152 6.841476 2.412910 2.349844 1.450551 2.464384 3.602050 1.537175 3.594337 3.564239 4.754851 0.000000 2.787213 4.565680 2.467862 2.432352 3.068907 3.291754 4.745547 1.543120 3.171070 3.002765 3.612418 2.566798 0.000000 3.733741 7.685750 3.057469 4.788133 5.665906 6.482041 6.269120 4.273930 2.550166 3.936263 1.529972 5.440004 4.580259 0.000000 1.761762 4.016470 3.017076 3.729712 3.409860 3.334821 4.478809 2.621252 3.797911 4.049701 3.775177 3.468912 1.400404 4.392533 0.000000 4.050963 4.013848 3.663236 2.752327 4.054026 4.058424 5.872215 2.513914 4.068213 3.376886 4.496746 3.347774 1.400593 5.680615 2.387657 0.000000 4.289306 7.697731 4.418556 6.039577 6.837833 7.467130 7.241621 5.494655 3.906501 5.109330 2.541495 6.726435 5.457592 1.529248 4.981128 6.453111 0.000000 2.670215 2.719362 4.377981 4.832146 4.560300 4.145412 5.433237 3.894269 4.991130 5.085927 4.722768 4.686981 2.441601 5.338469 1.394928 2.769634 5.600317 0.000000 4.543632 2.731125 4.852988 4.115640 5.064109 4.752538 6.640994 3.822896 5.204976 4.564051 5.329467 4.594880 2.447355 6.457240 2.785896 1.388848 6.963642 2.420247 0.000000 3.434170 7.783733 3.283855 4.565154 1.344044 2.210905 1.325945 3.368964 4.715374 5.396956 5.529394 2.512746 4.048942 5.529615 4.111871 5.212547 6.694971 5.294766 6.197041 0.000000 3.974972 1.762422 5.118390 4.966416 5.257146 4.774282 6.433212 4.343257 5.571140 5.280032 5.404139 5.130216 2.803317 6.286348 2.396524 2.384710 6.561805 1.386770 1.388852 6.212617 0.000000 3.556932 6.856497 4.652848 5.611323 2.093398 1.320766 1.362683 4.318002 6.092541 6.566550 6.669814 3.492960 4.291636 6.754665 3.992305 5.208106 7.646912 4.723182 5.798155 2.099050 5.570524 0.000000 4.695685 8.314571 2.047287 2.952052 4.846173 5.996908 6.128745 3.074034 1.092403 2.185119 2.160871 4.052462 4.160760 2.746278 4.788137 5.066585 4.202493 6.029985 6.257559 4.963201 6.650572 6.607665 0.000000 4.837698 6.179570 3.000572 2.084439 5.262915 5.946105 7.055342 2.761660 2.191028 1.094547 2.607560 4.184572 2.909191 4.121804 3.855508 2.992948 5.027455 4.644437 3.953465 6.034130 4.667198 6.937633 3.023285 0.000000 5.812917 7.861097 3.184078 2.054318 5.501566 6.475387 7.341514 3.174116 2.209900 1.088264 3.248747 4.241498 4.040592 4.544606 5.134412 4.270766 5.734895 6.155052 5.447620 6.132610 6.269453 7.448719 2.382911 1.786555 0.000000 3.245132 5.807667 2.674087 3.615802 5.160420 5.739986 6.291603 3.225474 2.137197 2.793905 1.095595 4.689767 2.998066 2.168409 2.971611 3.801591 2.749208 3.739012 4.442515 5.534650 4.392731 6.341577 3.050951 2.491232 3.675650 0.000000 4.814118 7.348288 3.383504 4.047336 6.286647 7.100567 7.492593 4.149583 2.128352 2.754615 1.097286 5.587948 4.386376 2.163693 4.657562 5.037149 2.814795 5.467705 5.804009 6.561815 5.975609 7.727712 2.533960 2.621866 3.150673 1.761408 0.000000 4.600095 7.886983 2.591024 2.541733 2.068765 3.290281 3.937731 2.134570 3.622557 3.661459 4.967752 1.089113 3.482451 5.572422 4.405807 4.251453 6.982225 5.688447 5.565392 2.687084 6.157204 4.130630 3.784806 4.497590 4.108178 5.134195 5.734969 0.000000 4.589793 6.655237 3.338662 2.581574 2.071006 2.597072 4.225499 2.153053 4.358078 3.975081 5.509409 1.088532 2.795824 6.351586 3.836708 3.123014 7.585493 4.850521 4.298064 3.316260 5.022666 3.818553 4.881951 4.462144 4.585965 5.331004 6.260985 1.778900 0.000000 4.637504 8.731621 3.474916 5.143475 6.150866 7.115221 6.729066 4.794940 2.805996 4.224270 2.154319 5.853091 5.368796 1.096391 5.340410 6.461003 2.163690 6.369425 7.349245 5.898517 7.286642 7.366361 2.558944 4.586903 4.604646 3.065884 2.477673 5.783524 6.807441 0.000000 2.950644 7.527993 2.690787 4.750038 4.899476 5.685842 5.263063 3.951906 2.746858 4.208073 2.151370 4.911370 4.281917 1.093779 3.950881 5.540155 2.157206 4.989242 6.341416 4.617008 6.084312 5.820299 2.982530 4.503478 4.932749 2.538976 3.059611 5.079689 5.884469 1.757882 0.000000 4.922236 4.863426 3.920907 2.366523 4.352506 4.516567 6.375715 2.656492 4.180355 3.151900 4.856811 3.348075 2.139670 6.159084 3.368361 1.081701 7.059788 3.851323 2.132595 5.572995 3.363088 5.763899 5.068960 2.863448 3.840235 4.337075 5.270752 4.087711 2.927912 6.811990 6.095840 0.000000 5.220685 8.079884 5.039435 6.380815 7.659852 8.321389 8.233052 6.054387 4.240138 5.264884 2.800348 7.388260 6.016070 2.178744 5.672546 6.857297 1.095103 6.213695 7.330691 7.606959 7.017017 8.600959 4.481767 5.077514 5.751717 3.076515 2.629938 7.609508 8.195697 2.533020 3.075134 7.381294 0.000000 3.791297 6.775352 4.527967 6.070352 6.683749 7.126012 7.065171 5.408644 4.202342 5.258965 2.807154 6.659060 5.072298 2.174286 4.390207 6.005470 1.095086 4.794855 6.331452 6.644347 5.769675 7.304248 4.733850 5.015770 6.025116 2.567033 3.200948 7.079605 7.441406 3.077293 2.508807 6.734142 1.768282 0.000000 4.730703 8.484066 5.091892 6.906659 7.322989 7.951565 7.428141 6.264851 4.722702 6.042452 3.496478 7.367188 6.291469 2.181258 5.708596 7.375697 1.093973 6.326143 7.886420 6.990532 7.394046 7.962425 4.870321 6.053330 6.642057 3.767546 3.807513 7.569692 8.289933 2.505261 2.508716 8.013032 1.768947 1.768543 0.000000 2.765221 2.860111 5.054401 5.801286 5.158994 4.645618 5.628750 4.770635 5.685343 5.972390 5.222666 5.503981 3.416866 5.583620 2.152307 3.850771 5.613440 1.081149 3.400775 5.698874 2.151261 4.953505 6.683920 5.537428 7.050603 4.237948 5.985717 6.484800 5.747465 6.652443 5.173748 4.932466 6.284556 4.695878 6.209632 0.000000 5.625238 2.883069 5.772197 4.717690 5.935091 5.584157 7.588247 4.666035 6.014408 5.167837 6.171207 5.363818 3.423843 7.388270 3.867862 2.152448 7.867854 3.402635 1.081987 7.133479 2.156016 6.680658 7.043633 4.482845 5.925366 5.307056 6.521755 6.291506 4.904804 8.251892 7.345343 2.462616 8.144483 7.238299 8.826786 4.297830 0.000000 3.882522 8.548004 3.124080 4.583499 2.129839 3.237034 2.153315 3.548375 4.424863 5.260353 5.316744 2.831623 4.520295 5.192051 4.687680 5.737271 6.462629 5.972772 6.835643 1.078185 6.915865 3.156578 4.441574 6.031359 5.872141 5.534250 6.302978 2.618941 3.775869 5.370841 4.312360 6.005860 7.342823 6.588472 6.696109 6.391567 7.776136 0.000000 4.105502 6.845008 5.625018 6.543093 3.133726 2.098917 2.153989 5.247905 7.040539 7.492627 7.502421 4.481791 4.997270 7.548948 4.518518 5.793756 8.305524 4.973661 6.167626 3.140658 5.784710 1.078794 7.608207 7.773720 8.411169 7.077924 8.562764 5.171965 4.678141 8.222918 6.600362 6.421280 9.280538 7.862802 8.580518 5.039620 7.002547 4.169772 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2634409 0.2147712 0.1719062 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 1.02D-06 NBF= 602 NBsUse= 600 1.00D-06 EigRej= 5.24D-07 NBFU= 600 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 619 619 619 619 619 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26380388614 -1817.26380388656 -0.000000000420 -1817.26380389 2 1.811357555929e+03 -8.727257846595e+03 2.873380840666e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.9731 249.31 0.0067 0.000 88 90 0.31972 88 91 0.26539 89 90 0.40602 89 91 -0.38883 -1817.08104703 2 Singlet-A 5.4599 227.08 0.0812 0.000 87 90 -0.13934 88 90 -0.26290 88 91 0.18591 89 90 0.46863 89 91 0.38563 3 Singlet-A 5.5467 223.53 0.0086 0.000 86 90 -0.15299 87 90 0.63791 87 91 0.11245 88 90 -0.21038 4 Singlet-A 5.6796 218.30 0.0135 0.000 86 91 -0.13547 87 90 -0.12453 87 91 0.63212 88 91 -0.21083 5 Singlet-A 5.7547 215.45 0.0004 0.000 89 92 -0.36857 89 93 0.58199 6 Singlet-A 5.8466 212.06 0.0857 0.000 86 90 0.57710 87 90 0.13968 87 91 0.16708 88 90 0.14675 88 91 0.20111 89 91 0.19177 7 Singlet-A 5.9058 209.94 0.0539 0.000 86 91 0.51716 87 91 0.16821 88 90 -0.25914 88 91 0.26031 89 91 -0.20829 8 Singlet-A 5.9610 207.99 0.1152 0.000 86 90 -0.17724 88 91 0.14301 89 92 0.53108 89 93 0.33868 9 Singlet-A 6.0148 206.13 0.0199 0.000 88 92 -0.33316 88 93 0.57122 10 Singlet-A 6.0766 204.04 0.0834 0.000 85 90 0.63681 88 90 0.14613 89 91 0.12619 PT46931.800S Wed Sep 8 17:43:26 2021 GINC-CIBELES2-324 PAULAPLA 08-Sep-2021 0 Electronic spectrum propiconazole_RR CONF15 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2638039 RMSD=3.971e-10 PG=C01 [X(C15H17Cl2N3O2)] 0 -0.1332504648 -0.3776453075 1.8201473271 0 1.7635492377 -4.4183989743 -1.1612673595 0 -1.3096096965 1.5976151837 -0.0629516964 0 -0.7869776608 1.651400502 -2.2465116105 0 1.5361012586 2.2299901258 0.5426312616 0 2.6134538281 1.4184877096 0.7354510383 0 1.9978358291 2.3982885791 2.6789763973 0 -0.2563185931 1.3399586991 -0.9668971774 0 -2.5724627139 1.3474659676 -0.7485290406 0 -2.1476881063 1.1811678372 -2.2187985545 0 -3.2904058238 0.1397009277 -0.1683700765 0 0.8784255171 2.3527595502 -0.7444149944 0 0.230625367 -0.1238903405 -0.9315358129 0 -3.7559574071 0.3430511094 1.2747947268 0 0.309262777 -0.9338880764 0.2081355968 0 0.6667529632 -0.683222994 -2.1392616652 0 -4.3881390159 -0.9180560668 1.8651808733 0 0.7722961222 -2.2481337623 0.1434527218 0 1.1385482696 -1.9860023373 -2.2345176805 0 1.1822412351 2.7926933796 1.7107927672 0 1.179332471 -2.7575888184 -1.0804377072 0 2.8464761477 1.5535727082 2.0284613835 0 -3.170584193 2.2512475872 -0.6115151398 0 -2.1861337383 0.132661669 -2.5305515916 0 -2.7268786694 1.7931682993 -2.9075013994 0 -2.6220659878 -0.7260226401 -0.2329745698 0 -4.1538117319 -0.0756976148 -0.810374217 0 0.445676053 3.3498787888 -0.8125854635 0 1.6247920157 2.2253617622 -1.5264695362 0 -4.4744485544 1.1705854526 1.3068966526 0 -2.9005649956 0.6440615798 1.8863900969 0 0.6249056698 -0.0768401192 -3.0340386693 0 -5.2534766792 -1.2394665197 1.2759986168 0 -3.6692767187 -1.7440606874 1.8780931403 0 -4.7254995206 -0.7526481564 2.892606988 0 0.8153683584 -2.8543754318 1.0376002048 0 1.4629323109 -2.3875250305 -3.1854383401 0 0.3518870871 3.4744037976 1.8017119013 0 3.6580823286 1.0357736729 2.5152642064 Gaussian 16 8-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 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF15 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point propiconazole_RR CONF15 water 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 2225.3000579793 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 -0.0510751951 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.367902 0.000000 2.971790 6.844197 0.000000 4.591525 6.672736 2.245879 0.000000 3.349410 6.867029 2.977365 3.675701 0.000000 3.456450 6.195896 4.007488 4.528718 1.362499 0.000000 3.603460 7.827489 4.370177 5.707316 2.192144 2.261921 0.000000 3.276115 6.105434 1.411710 1.419862 2.506711 3.337626 4.415163 0.000000 3.940033 7.226102 1.458557 2.350380 4.396162 5.394532 5.808584 2.326427 0.000000 4.775033 6.911678 2.350208 1.439937 4.721846 5.608242 6.531076 2.273708 1.539409 0.000000 3.766892 6.877833 2.461743 3.587626 5.307542 6.108007 6.416705 3.359159 1.520106 2.568018 0.000000 3.880152 6.841476 2.412910 2.349844 1.450551 2.464384 3.602050 1.537175 3.594337 3.564239 4.754851 0.000000 2.787213 4.565680 2.467862 2.432352 3.068907 3.291754 4.745547 1.543120 3.171070 3.002765 3.612418 2.566798 0.000000 3.733741 7.685750 3.057469 4.788133 5.665906 6.482041 6.269120 4.273930 2.550166 3.936263 1.529972 5.440004 4.580259 0.000000 1.761762 4.016470 3.017076 3.729712 3.409860 3.334821 4.478809 2.621252 3.797911 4.049701 3.775177 3.468912 1.400404 4.392533 0.000000 4.050963 4.013848 3.663236 2.752327 4.054026 4.058424 5.872215 2.513914 4.068213 3.376886 4.496746 3.347774 1.400593 5.680615 2.387657 0.000000 4.289306 7.697731 4.418556 6.039577 6.837833 7.467130 7.241621 5.494655 3.906501 5.109330 2.541495 6.726435 5.457592 1.529248 4.981128 6.453111 0.000000 2.670215 2.719362 4.377981 4.832146 4.560300 4.145412 5.433237 3.894269 4.991130 5.085927 4.722768 4.686981 2.441601 5.338469 1.394928 2.769634 5.600317 0.000000 4.543632 2.731125 4.852988 4.115640 5.064109 4.752538 6.640994 3.822896 5.204976 4.564051 5.329467 4.594880 2.447355 6.457240 2.785896 1.388848 6.963642 2.420247 0.000000 3.434170 7.783733 3.283855 4.565154 1.344044 2.210905 1.325945 3.368964 4.715374 5.396956 5.529394 2.512746 4.048942 5.529615 4.111871 5.212547 6.694971 5.294766 6.197041 0.000000 3.974972 1.762422 5.118390 4.966416 5.257146 4.774282 6.433212 4.343257 5.571140 5.280032 5.404139 5.130216 2.803317 6.286348 2.396524 2.384710 6.561805 1.386770 1.388852 6.212617 0.000000 3.556932 6.856497 4.652848 5.611323 2.093398 1.320766 1.362683 4.318002 6.092541 6.566550 6.669814 3.492960 4.291636 6.754665 3.992305 5.208106 7.646912 4.723182 5.798155 2.099050 5.570524 0.000000 4.695685 8.314571 2.047287 2.952052 4.846173 5.996908 6.128745 3.074034 1.092403 2.185119 2.160871 4.052462 4.160760 2.746278 4.788137 5.066585 4.202493 6.029985 6.257559 4.963201 6.650572 6.607665 0.000000 4.837698 6.179570 3.000572 2.084439 5.262915 5.946105 7.055342 2.761660 2.191028 1.094547 2.607560 4.184572 2.909191 4.121804 3.855508 2.992948 5.027455 4.644437 3.953465 6.034130 4.667198 6.937633 3.023285 0.000000 5.812917 7.861097 3.184078 2.054318 5.501566 6.475387 7.341514 3.174116 2.209900 1.088264 3.248747 4.241498 4.040592 4.544606 5.134412 4.270766 5.734895 6.155052 5.447620 6.132610 6.269453 7.448719 2.382911 1.786555 0.000000 3.245132 5.807667 2.674087 3.615802 5.160420 5.739986 6.291603 3.225474 2.137197 2.793905 1.095595 4.689767 2.998066 2.168409 2.971611 3.801591 2.749208 3.739012 4.442515 5.534650 4.392731 6.341577 3.050951 2.491232 3.675650 0.000000 4.814118 7.348288 3.383504 4.047336 6.286647 7.100567 7.492593 4.149583 2.128352 2.754615 1.097286 5.587948 4.386376 2.163693 4.657562 5.037149 2.814795 5.467705 5.804009 6.561815 5.975609 7.727712 2.533960 2.621866 3.150673 1.761408 0.000000 4.600095 7.886983 2.591024 2.541733 2.068765 3.290281 3.937731 2.134570 3.622557 3.661459 4.967752 1.089113 3.482451 5.572422 4.405807 4.251453 6.982225 5.688447 5.565392 2.687084 6.157204 4.130630 3.784806 4.497590 4.108178 5.134195 5.734969 0.000000 4.589793 6.655237 3.338662 2.581574 2.071006 2.597072 4.225499 2.153053 4.358078 3.975081 5.509409 1.088532 2.795824 6.351586 3.836708 3.123014 7.585493 4.850521 4.298064 3.316260 5.022666 3.818553 4.881951 4.462144 4.585965 5.331004 6.260985 1.778900 0.000000 4.637504 8.731621 3.474916 5.143475 6.150866 7.115221 6.729066 4.794940 2.805996 4.224270 2.154319 5.853091 5.368796 1.096391 5.340410 6.461003 2.163690 6.369425 7.349245 5.898517 7.286642 7.366361 2.558944 4.586903 4.604646 3.065884 2.477673 5.783524 6.807441 0.000000 2.950644 7.527993 2.690787 4.750038 4.899476 5.685842 5.263063 3.951906 2.746858 4.208073 2.151370 4.911370 4.281917 1.093779 3.950881 5.540155 2.157206 4.989242 6.341416 4.617008 6.084312 5.820299 2.982530 4.503478 4.932749 2.538976 3.059611 5.079689 5.884469 1.757882 0.000000 4.922236 4.863426 3.920907 2.366523 4.352506 4.516567 6.375715 2.656492 4.180355 3.151900 4.856811 3.348075 2.139670 6.159084 3.368361 1.081701 7.059788 3.851323 2.132595 5.572995 3.363088 5.763899 5.068960 2.863448 3.840235 4.337075 5.270752 4.087711 2.927912 6.811990 6.095840 0.000000 5.220685 8.079884 5.039435 6.380815 7.659852 8.321389 8.233052 6.054387 4.240138 5.264884 2.800348 7.388260 6.016070 2.178744 5.672546 6.857297 1.095103 6.213695 7.330691 7.606959 7.017017 8.600959 4.481767 5.077514 5.751717 3.076515 2.629938 7.609508 8.195697 2.533020 3.075134 7.381294 0.000000 3.791297 6.775352 4.527967 6.070352 6.683749 7.126012 7.065171 5.408644 4.202342 5.258965 2.807154 6.659060 5.072298 2.174286 4.390207 6.005470 1.095086 4.794855 6.331452 6.644347 5.769675 7.304248 4.733850 5.015770 6.025116 2.567033 3.200948 7.079605 7.441406 3.077293 2.508807 6.734142 1.768282 0.000000 4.730703 8.484066 5.091892 6.906659 7.322989 7.951565 7.428141 6.264851 4.722702 6.042452 3.496478 7.367188 6.291469 2.181258 5.708596 7.375697 1.093973 6.326143 7.886420 6.990532 7.394046 7.962425 4.870321 6.053330 6.642057 3.767546 3.807513 7.569692 8.289933 2.505261 2.508716 8.013032 1.768947 1.768543 0.000000 2.765221 2.860111 5.054401 5.801286 5.158994 4.645618 5.628750 4.770635 5.685343 5.972390 5.222666 5.503981 3.416866 5.583620 2.152307 3.850771 5.613440 1.081149 3.400775 5.698874 2.151261 4.953505 6.683920 5.537428 7.050603 4.237948 5.985717 6.484800 5.747465 6.652443 5.173748 4.932466 6.284556 4.695878 6.209632 0.000000 5.625238 2.883069 5.772197 4.717690 5.935091 5.584157 7.588247 4.666035 6.014408 5.167837 6.171207 5.363818 3.423843 7.388270 3.867862 2.152448 7.867854 3.402635 1.081987 7.133479 2.156016 6.680658 7.043633 4.482845 5.925366 5.307056 6.521755 6.291506 4.904804 8.251892 7.345343 2.462616 8.144483 7.238299 8.826786 4.297830 0.000000 3.882522 8.548004 3.124080 4.583499 2.129839 3.237034 2.153315 3.548375 4.424863 5.260353 5.316744 2.831623 4.520295 5.192051 4.687680 5.737271 6.462629 5.972772 6.835643 1.078185 6.915865 3.156578 4.441574 6.031359 5.872141 5.534250 6.302978 2.618941 3.775869 5.370841 4.312360 6.005860 7.342823 6.588472 6.696109 6.391567 7.776136 0.000000 4.105502 6.845008 5.625018 6.543093 3.133726 2.098917 2.153989 5.247905 7.040539 7.492627 7.502421 4.481791 4.997270 7.548948 4.518518 5.793756 8.305524 4.973661 6.167626 3.140658 5.784710 1.078794 7.608207 7.773720 8.411169 7.077924 8.562764 5.171965 4.678141 8.222918 6.600362 6.421280 9.280538 7.862802 8.580518 5.039620 7.002547 4.169772 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2634409 0.2147712 0.1719062 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= 1.06D-06 NBF= 1027 NBsUse= 1023 1.00D-06 EigRej= 9.82D-07 NBFU= 1023 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1148 1148 1148 1148 1148 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26836546404 -1817.33365700613 -0.065291542094 -1817.33356449428 0.000092511857 -1817.33410573650 -0.000541242225 -1817.33414478451 -0.000039048010 -1817.33414958936 -0.000004804852 -1817.33415025938 -0.000000670012 -1817.33415030073 -0.000000041357 -1817.33415030617 -0.000000005437 -1817.33415030640 -0.000000000234 -1817.33415030652 -0.000000000114 -1817.33415030647 0.000000000045 -1817.33415030637 0.000000000102 -1817.33415031 13 1.811043253725e+03 -8.727358015132e+03 2.873724964987e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244007872 LenY= 4242663432 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT46218.600S Wed Sep 8 18:15:39 2021 GINC-CIBELES2-324 PAULAPLA 08-Sep-2021 0 Single Point propiconazole_RR CONF15 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.3341503 RMSD=2.043e-09 Dipole=-2.0125709,0.5542895,-2.1161341 Quadrupole=2.8848779,-0.4935559,-2.391322,-4.3002174,-0.5503118,-6.6140408 PG=C01 [X(C15H17Cl2N3O2)] 0 -0.1332504648 -0.3776453075 1.8201473271 0 1.7635492377 -4.4183989743 -1.1612673595 0 -1.3096096965 1.5976151837 -0.0629516964 0 -0.7869776608 1.651400502 -2.2465116105 0 1.5361012586 2.2299901258 0.5426312616 0 2.6134538281 1.4184877096 0.7354510383 0 1.9978358291 2.3982885791 2.6789763973 0 -0.2563185931 1.3399586991 -0.9668971774 0 -2.5724627139 1.3474659676 -0.7485290406 0 -2.1476881063 1.1811678372 -2.2187985545 0 -3.2904058238 0.1397009277 -0.1683700765 0 0.8784255171 2.3527595502 -0.7444149944 0 0.230625367 -0.1238903405 -0.9315358129 0 -3.7559574071 0.3430511094 1.2747947268 0 0.309262777 -0.9338880764 0.2081355968 0 0.6667529632 -0.683222994 -2.1392616652 0 -4.3881390159 -0.9180560668 1.8651808733 0 0.7722961222 -2.2481337623 0.1434527218 0 1.1385482696 -1.9860023373 -2.2345176805 0 1.1822412351 2.7926933796 1.7107927672 0 1.179332471 -2.7575888184 -1.0804377072 0 2.8464761477 1.5535727082 2.0284613835 0 -3.170584193 2.2512475872 -0.6115151398 0 -2.1861337383 0.132661669 -2.5305515916 0 -2.7268786694 1.7931682993 -2.9075013994 0 -2.6220659878 -0.7260226401 -0.2329745698 0 -4.1538117319 -0.0756976148 -0.810374217 0 0.445676053 3.3498787888 -0.8125854635 0 1.6247920157 2.2253617622 -1.5264695362 0 -4.4744485544 1.1705854526 1.3068966526 0 -2.9005649956 0.6440615798 1.8863900969 0 0.6249056698 -0.0768401192 -3.0340386693 0 -5.2534766792 -1.2394665197 1.2759986168 0 -3.6692767187 -1.7440606874 1.8780931403 0 -4.7254995206 -0.7526481564 2.892606988 0 0.8153683584 -2.8543754318 1.0376002048 0 1.4629323109 -2.3875250305 -3.1854383401 0 0.3518870871 3.4744037976 1.8017119013 0 3.6580823286 1.0357736729 2.5152642064