Gaussian 16 GINC-CIBELES09 PAULAPLA Optimization penconazole CONF5 water EM64L-G16RevC.01 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 33 33 74 74 502 (5D, 7F) 6-311+G(d,p) 93 93 C1[X(C13H15Cl2N3)] C1[X(C13H15Cl2N3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 269.06519999999983 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1176,-.6494,2.2245;4.1104,1.6366,-.0987;-1.1733,-2.1735,-.8155;-1.6787,-2.9981,.1053;.454,-3.535,-.3389;-1.7451,.1777,-.3131;-2.6445,1.3278,-.7688;-1.8984,-1.0108,-1.2698;-.2886,.5621,-.21;-2.6195,2.5279,.1678;.5224,.2247,.8708;.3293,1.2312,-1.2663;-3.5813,3.6198,-.2744;1.8708,.5519,.9212;1.671,1.5668,-1.2534;.0976,-2.496,-1.0546;2.432,1.2246,-.1476;-.6705,-3.792,.3532;-2.1035,-.1436,.6668;-2.3829,1.6445,-1.7832;-3.6673,.9448,-.832;-1.5358,-.7563,-2.2658;-2.948,-1.2841,-1.3649;-2.8732,2.2009,1.1804;-1.6074,2.937,.224;-.2537,1.5018,-2.1376;-4.6094,3.255,-.3046;-3.3327,3.9848,-1.2726;-3.5548,4.4735,.4032;2.4686,.2806,1.7801;2.1116,2.0867,-2.0926;.7116,-1.9695,-1.7684;-.7531,-4.6017,1.061; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2589375/Gau-21459.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2589375/" chk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/water/CONF5/opt-b3ly #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 penconazole CONF5 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 35 35 14 14 14 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 34.9688527 34.9688527 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 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 2 2 2 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 -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 1 2 3 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 18 11 17 4 8 16 18 16 18 7 8 9 19 10 20 21 22 23 11 12 13 24 25 14 15 26 27 28 29 17 30 17 31 32 33 1.7339 1.7289 1.3354 1.4436 1.3328 1.307 1.3109 1.3452 1.5295 1.5334 1.5098 1.0918 1.5225 1.0944 1.0939 1.09 1.0887 1.3927 1.3948 1.5208 1.0939 1.0931 1.3885 1.383 1.0827 1.0914 1.0915 1.0902 1.3819 1.081 1.3853 1.081 1.0787 1.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 8 3 16 7 7 7 8 8 9 6 6 6 10 10 20 3 3 3 6 6 22 6 6 11 7 7 7 13 13 24 1 1 9 9 9 15 10 10 10 27 27 28 11 11 17 12 12 17 3 3 5 2 2 14 4 4 5 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 16 16 18 18 8 9 19 9 19 19 10 20 21 20 21 21 6 22 23 22 23 23 11 12 12 13 24 25 24 25 25 9 14 14 15 26 26 27 28 29 28 29 29 17 30 30 17 31 31 5 32 32 14 15 15 5 33 33 121.6165 109.5825 128.1268 102.3543 101.8341 109.7587 113.3414 107.1985 109.6578 107.4002 109.2881 113.5601 110.6831 107.6872 109.7623 109.0779 105.74 112.1852 107.97 108.032 110.8423 110.2085 107.4331 123.5776 119.8561 116.4803 112.1271 109.2698 109.9928 109.698 109.3758 106.2025 120.8679 116.6742 122.4552 122.6284 119.3883 117.9832 111.3355 111.2232 111.4765 107.5181 107.5661 107.5179 118.7486 120.445 120.8059 118.7084 120.3229 120.9687 110.6745 122.9125 126.3901 119.2316 119.7989 120.9692 115.5396 121.4254 123.032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 16 4 4 4 16 16 16 4 4 8 8 3 3 18 18 16 16 8 8 8 9 9 9 19 19 19 7 7 7 9 9 9 19 19 19 7 7 8 8 19 19 6 6 6 20 20 20 21 21 21 6 6 12 12 6 6 11 11 7 7 7 24 24 24 25 25 25 1 1 9 9 9 9 26 26 11 11 30 30 12 12 31 31 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 4 4 8 8 8 8 8 8 16 16 16 16 18 18 16 16 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 6 22 23 6 22 23 5 32 5 32 5 33 3 32 4 33 10 20 21 10 20 21 10 20 21 3 22 23 3 22 23 3 22 23 11 12 11 12 11 12 13 24 25 13 24 25 13 24 25 1 14 1 14 15 26 15 26 27 28 29 27 28 29 27 28 29 17 30 17 30 17 31 17 31 2 15 2 15 2 14 2 14 -172.2388 -0.93 81.8544 -155.7195 -39.819 -87.7186 34.7075 150.6079 1.3231 179.6842 171.9083 -9.7306 0.2743 -179.1174 -1.0575 -179.3483 0.4805 179.8613 176.7163 -59.3037 55.8306 -60.3059 63.6742 178.8085 60.3692 -175.6507 -60.5165 -174.2721 64.9466 -53.8522 60.6026 -60.1788 -178.9775 -58.0522 -178.8335 62.3677 134.5548 -48.938 -102.4117 74.0955 15.069 -168.4238 -176.8636 -55.0197 61.1956 58.6578 -179.4983 -63.283 -56.7627 65.0812 -178.7035 -1.5907 177.795 -178.2066 1.1791 -177.5732 2.2715 -0.824 179.0207 59.8785 -60.0125 -179.9982 -61.7204 178.3887 58.403 -177.8291 62.28 -57.7057 178.6925 -1.0747 -0.7174 179.5154 0.0174 -179.9395 -179.8294 0.2137 -179.9294 -0.1552 -0.1631 179.6111 -179.7342 0.4928 0.2224 -179.5506 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 520 A 502 A 802 520 1583.0659924752 33 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= 502 RedAO= T EigKep= 1.29D-06 NBF= 502 NBsUse= 500 1.00D-06 EigRej= 6.50D-07 NBFU= 500 Berny optimization. local minimum Step number 9 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00292 0.00379 0.00422 0.00468 0.00491 0.01064 0.01352 0.01632 0.02173 0.02236 0.02249 0.02270 0.02290 0.02298 0.02308 0.02314 0.02642 0.02666 0.03496 0.03646 0.04233 0.04320 0.04847 0.04866 0.04924 0.05029 0.05436 0.05559 0.05605 0.05972 0.06758 0.08354 0.08513 0.09616 0.12201 0.12320 0.12811 0.15138 0.15882 0.15991 0.16000 0.16000 0.16002 0.16014 0.16055 0.16513 0.18479 0.18985 0.21920 0.22033 0.22412 0.23226 0.24108 0.24566 0.24837 0.24989 0.26456 0.27363 0.28300 0.28618 0.30070 0.30381 0.30777 0.32058 0.32391 0.34278 0.34363 0.34398 0.34470 0.34610 0.34648 0.34699 0.34804 0.34956 0.35105 0.35554 0.35772 0.35882 0.36010 0.36184 0.36329 0.40455 0.43099 0.45074 0.47240 0.48039 0.48294 0.49515 0.50642 0.52628 0.53739 0.60116 0.64020 -1.06848730e-07 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 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 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 3.34391 3.33331 2.57341 2.75985 2.53823 2.49742 2.51100 2.57346 2.90926 2.91601 2.87158 2.06130 2.89321 2.07053 2.07069 2.06092 2.05886 2.64305 2.64986 2.89027 2.07188 2.06988 2.63506 2.62448 2.04720 2.06922 2.06937 2.06730 2.62047 2.04314 2.62801 2.04513 2.03753 2.03870 2.12195 1.90956 2.23906 1.79267 1.78986 1.91641 1.97784 1.87452 1.92105 1.86992 1.90038 1.97910 1.92261 1.88039 1.91517 1.90613 1.85601 1.95650 1.87646 1.87598 1.93443 1.92338 1.89480 2.16071 2.09115 2.03011 1.96133 1.90293 1.91120 1.91616 1.91163 1.85768 2.11305 2.02712 2.14297 2.14110 2.07459 2.06748 1.93903 1.93691 1.94352 1.87915 1.88155 1.88099 2.06461 2.10661 2.11195 2.06790 2.10697 2.10831 1.92827 2.14281 2.21207 2.07621 2.08736 2.11961 2.00422 2.12547 2.15347 -3.00090 -0.01609 1.45291 -2.70009 -0.66319 -1.49995 0.63024 2.66714 0.02015 -3.13055 2.99145 -0.15925 0.00729 -3.12577 -0.01452 3.13663 0.00423 3.13713 3.07499 -1.05426 0.96336 -1.05218 1.10176 3.11939 1.04740 -3.08185 -1.06423 -3.02329 1.16314 -0.93471 1.07096 -1.02579 -3.12365 -0.99280 -3.08955 1.09578 2.29137 -0.90509 -1.83834 1.24838 0.20655 -2.98991 -3.09879 -0.97026 1.05582 1.02639 -3.12827 -1.10220 -1.00172 1.12680 -3.13031 -0.02863 3.10170 -3.11711 0.01321 -3.10077 0.03356 -0.01004 3.12429 1.04388 -1.04626 3.14147 -1.07711 3.11593 1.02048 -3.11097 1.08208 -1.01338 3.12242 -0.01305 -0.00842 3.13930 0.00223 3.14083 -3.13213 0.00646 -3.13785 -0.00017 -0.00240 3.13528 3.14079 0.00314 0.00220 -3.13545 -0.00001 -0.00002 -0.00002 -0.00000 -0.00002 -0.00002 -0.00005 0.00000 -0.00002 0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00002 -0.00000 0.00001 0.00002 0.00000 -0.00000 0.00003 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00004 -0.00003 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 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-0.00001 0.00000 -0.00001 -0.00005 0.00004 -0.00005 -0.00004 0.00000 0.00002 -0.00009 -0.00002 0.00006 -0.00004 0.00007 -0.00001 -0.00003 -0.00003 -0.00000 0.00003 0.00004 -0.00006 -0.00001 -0.00002 0.00010 -0.00002 0.00000 0.00007 -0.00005 -0.00001 -0.00001 -0.00002 0.00001 -0.00000 0.00001 0.00001 0.00008 -0.00008 -0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00000 0.00006 -0.00033 -0.00045 -0.00037 -0.00039 0.00001 0.00009 0.00007 0.00047 0.00007 0.00004 -0.00035 0.00010 0.00015 -0.00038 0.00003 0.00017 0.00012 -0.00006 -0.00010 -0.00007 -0.00003 -0.00007 -0.00004 -0.00002 -0.00005 -0.00003 0.00010 0.00009 0.00003 0.00016 0.00015 0.00009 0.00007 0.00005 -0.00000 -0.00026 -0.00006 -0.00025 -0.00005 -0.00022 -0.00003 -0.00002 -0.00004 -0.00003 0.00002 0.00001 0.00001 -0.00005 -0.00006 -0.00006 0.00009 0.00013 -0.00010 -0.00006 -0.00012 -0.00011 0.00006 0.00007 -0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00007 0.00006 0.00003 0.00002 -0.00003 0.00000 -0.00004 -0.00001 -0.00004 0.00001 -0.00003 0.00002 0.00004 -0.00001 0.00001 -0.00004 3.34389 3.33327 2.57341 2.75984 2.53821 2.49740 2.51095 2.57346 2.90921 2.91601 2.87157 2.06127 2.89319 2.07052 2.07067 2.06090 2.05885 2.64307 2.64984 2.89026 2.07187 2.06987 2.63503 2.62446 2.04722 2.06921 2.06935 2.06729 2.62044 2.04312 2.62797 2.04512 2.03753 2.03869 2.12190 1.90959 2.23901 1.79263 1.78987 1.91643 1.97775 1.87450 1.92111 1.86988 1.90045 1.97909 1.92258 1.88036 1.91517 1.90616 1.85606 1.95645 1.87645 1.87596 1.93453 1.92337 1.89480 2.16078 2.09110 2.03010 1.96132 1.90291 1.91121 1.91616 1.91164 1.85769 2.11313 2.02704 2.14296 2.14111 2.07460 2.06746 1.93902 1.93691 1.94353 1.87915 1.88155 1.88099 2.06461 2.10661 2.11194 2.06789 2.10698 2.10830 1.92824 2.14282 2.21208 2.07620 2.08735 2.11963 2.00424 2.12545 2.15347 -3.00084 -0.01642 1.45246 -2.70046 -0.66357 -1.49994 0.63033 2.66722 0.02061 -3.13048 2.99149 -0.15960 0.00739 -3.12562 -0.01489 3.13667 0.00440 3.13725 3.07492 -1.05435 0.96329 -1.05221 1.10170 3.11934 1.04738 -3.08190 -1.06425 -3.02319 1.16323 -0.93468 1.07112 -1.02564 -3.12355 -0.99273 -3.08949 1.09578 2.29111 -0.90515 -1.83859 1.24833 0.20633 -2.98994 -3.09881 -0.97030 1.05578 1.02641 -3.12827 -1.10219 -1.00177 1.12674 -3.13036 -0.02854 3.10183 -3.11721 0.01316 -3.10089 0.03345 -0.00998 3.12436 1.04386 -1.04628 3.14145 -1.07711 3.11594 1.02048 -3.11098 1.08207 -1.01339 3.12249 -0.01299 -0.00840 3.13931 0.00220 3.14083 -3.13217 0.00645 -3.13788 -0.00016 -0.00243 3.13530 3.14083 0.00313 0.00221 -3.13549 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000010 0.001192 0.000266 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.889167e-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 1 2 3 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 18 11 17 4 8 16 18 16 18 7 8 9 19 10 20 21 22 23 11 12 13 24 25 14 15 26 27 28 29 17 30 17 31 32 33 1.7695 1.7639 1.3618 1.4604 1.3432 1.3216 1.3288 1.3618 1.5395 1.5431 1.5196 1.0908 1.531 1.0957 1.0958 1.0906 1.0895 1.3986 1.4022 1.5295 1.0964 1.0953 1.3944 1.3888 1.0833 1.095 1.0951 1.094 1.3867 1.0812 1.3907 1.0822 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 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 4 4 8 3 16 7 7 7 8 8 9 6 6 6 10 10 20 3 3 3 6 6 22 6 6 11 7 7 7 13 13 24 1 1 9 9 9 15 10 10 10 27 27 28 11 11 17 12 12 17 3 3 5 2 2 14 4 4 5 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 16 16 18 18 8 9 19 9 19 19 10 20 21 20 21 21 6 22 23 22 23 23 11 12 12 13 24 25 24 25 25 9 14 14 15 26 26 27 28 29 28 29 29 17 30 30 17 31 31 5 32 32 14 15 15 5 33 33 121.5789 109.4096 128.2886 102.7126 102.5516 109.8022 113.3221 107.4021 110.0681 107.1383 108.8839 113.3941 110.1573 107.7384 109.7311 109.2133 106.3417 112.0995 107.5133 107.4855 110.8348 110.2016 108.5638 123.7997 119.8141 116.3168 112.3757 109.0298 109.5038 109.7881 109.5284 106.4375 121.0687 116.1456 122.7829 122.6758 118.8651 118.4578 111.0982 110.9767 111.3557 107.6672 107.8048 107.7725 118.2937 120.6998 121.0056 118.4822 120.7205 120.7971 110.4816 122.774 126.7421 118.958 119.5968 121.4448 114.8331 121.7802 123.3848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 16 4 4 4 16 16 16 4 4 8 8 3 3 18 18 16 16 8 8 8 9 9 9 19 19 19 7 7 7 9 9 9 19 19 19 7 7 8 8 19 19 6 6 6 20 20 20 21 21 21 6 6 12 12 6 6 11 11 7 7 7 24 24 24 25 25 25 1 1 9 9 9 9 26 26 11 11 30 30 12 12 31 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 4 4 8 8 8 8 8 8 16 16 16 16 18 18 16 16 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 18 18 6 22 23 6 22 23 5 32 5 32 5 33 3 32 4 33 10 20 21 10 20 21 10 20 21 3 22 23 3 22 23 3 22 23 11 12 11 12 11 12 13 24 25 13 24 25 13 24 25 1 14 1 14 15 26 15 26 27 28 29 27 28 29 27 28 29 17 30 17 30 17 31 17 31 2 15 2 15 2 14 2 -171.9391 -0.9217 83.2456 -154.7039 -37.9979 -85.9406 36.1099 152.816 1.1543 -179.3674 171.3974 -9.1243 0.4179 -179.0932 -0.8317 179.7157 0.2421 179.7443 176.1838 -60.4045 55.1967 -60.2854 63.1263 178.7276 60.0114 -176.5769 -60.9757 -173.2218 66.6433 -53.555 61.3615 -58.7734 -178.9717 -56.8831 -177.018 62.7837 131.2859 -51.8578 -105.3292 71.5271 11.8345 -171.3093 -177.5473 -55.5917 60.4939 58.8076 -179.2368 -63.1512 -57.3946 64.561 -179.3534 -1.6402 177.7142 -178.5972 0.7572 -177.6611 1.9229 -0.5754 179.0086 59.8097 -59.9464 179.9931 -61.714 178.5299 58.4694 -178.2455 61.9984 -58.0621 178.9014 -0.7476 -0.4825 179.8684 0.1278 179.956 -179.4579 0.3704 -179.7854 -0.0097 -0.1374 179.6383 179.9541 0.1798 0.126 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0392182440 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 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4.798357 6.551584 2.069034 3.296700 3.960810 2.183489 2.825115 1.090593 2.753544 4.264212 3.916824 2.889487 5.276145 4.885831 4.086167 2.700109 4.931684 4.148648 3.053007 2.625356 3.109513 0.000000 4.702200 7.807115 2.067872 2.603920 4.236213 2.174684 2.709567 1.089502 3.458067 4.140060 4.442018 4.139894 5.097840 5.690709 5.447383 3.317394 6.090405 3.830420 2.485571 3.031800 2.411774 1.770017 0.000000 4.037497 7.188872 5.122338 5.478969 6.825644 2.768483 2.154241 4.172212 3.381511 1.096394 3.922877 4.208699 2.162580 5.029322 5.256535 6.008389 5.586419 6.478119 2.531804 3.062051 2.506408 4.761879 4.325868 0.000000 4.299048 5.919301 5.255914 5.981847 6.845878 2.813442 2.159528 4.243552 2.748820 1.095332 3.460000 3.039125 2.158478 4.245969 3.902503 5.855312 4.413467 6.846175 3.145691 2.511064 3.060833 4.478321 4.715248 1.755413 0.000000 4.907153 4.862572 3.988196 5.239766 5.391984 2.706368 2.810655 3.094739 2.146295 3.551221 3.365824 1.083332 4.466496 3.859872 2.129856 4.127970 3.365328 5.888850 3.747342 2.204336 3.734341 2.548669 3.930770 4.369398 3.176406 0.000000 6.439789 8.929590 6.489182 6.970581 8.523371 4.230774 2.806361 5.179928 5.117335 2.178066 6.068769 5.483639 1.094986 7.131631 6.628581 7.518359 7.356349 8.161442 4.366256 3.138156 2.573910 5.471648 4.982570 2.524918 3.075806 5.130457 0.000000 6.603539 7.931883 6.588796 7.368429 8.532456 4.254713 2.805614 5.231104 4.714731 2.176600 5.773309 4.634900 1.095061 6.594112 5.603063 7.388439 6.499570 8.451644 4.746144 2.593735 3.115523 5.217813 5.319925 3.078165 2.520569 4.148269 1.768040 0.000000 6.362911 8.236197 7.207933 7.765142 9.033568 4.739163 3.497249 6.002671 5.150798 2.180516 5.875972 5.397459 1.093970 6.693395 6.268388 8.044447 6.851275 8.815675 4.870782 3.783385 3.766793 6.259519 6.087024 2.507689 2.500667 5.232041 1.768708 1.768406 0.000000 2.804662 2.864826 5.193726 5.685863 4.926590 4.730700 5.819985 5.543276 3.426846 5.770906 2.157018 3.857812 7.183758 1.081181 3.404342 4.702994 2.153247 5.494832 4.736880 6.175128 6.720388 5.835028 6.513993 5.691867 5.062140 4.941031 7.944165 7.498360 7.421585 0.000000 5.623358 2.880048 5.543776 6.767505 6.146602 4.681452 5.047921 5.143804 3.426094 5.342905 3.855647 2.153063 6.257099 3.403319 1.082235 5.112732 2.155549 7.011549 5.531620 4.565332 6.072393 4.620931 6.138159 6.048816 4.548191 2.458003 7.133261 5.900459 6.733997 4.299514 0.000000 4.353391 5.244721 2.129454 3.234454 2.154590 3.569533 4.837171 2.846516 3.123451 5.940785 3.451235 3.229138 7.243760 3.878809 3.672947 1.078213 3.962360 3.156271 4.117106 4.798281 5.372001 2.631233 3.775237 6.243575 5.783131 3.572976 7.643044 7.261756 8.057948 4.580090 4.270394 0.000000 4.368228 8.142298 3.136176 2.100535 2.152970 5.130786 6.546610 4.483918 5.425936 7.481955 5.140275 6.440477 8.863743 5.937270 7.106858 3.141168 6.866929 1.078835 4.715556 7.120122 6.588900 5.191558 4.692145 7.170585 7.688391 6.938097 8.919471 9.336944 9.582898 6.075044 8.001475 4.169663 0.000000 C13H15Cl2N3 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 0 269.06519999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2174,-.7075,2.2879;4.5302,-.2316,-.2336;-1.9414,-1.5285,-.8759;-2.7553,-2.1621,.0133;-1.0079,-3.4865,-.5393;-1.4697,.8198,-.1884;-1.8423,2.2802,-.5025;-2.1305,-.1212,-1.2175;.0298,.577,-.1474;-1.3044,3.2793,.5253;.6801,-.1014,.8885;.8321,.9871,-1.2218;-1.738,4.7148,.2241;2.0516,-.3529,.8822;2.2003,.7531,-1.2681;-.904,-2.3262,-1.1784;2.7947,.0822,-.2048;-2.1558,-3.3285,.1763;-1.8933,.5776,.7871;-1.4896,2.553,-1.5033;-2.9356,2.3468,-.5321;-1.71,.0346,-2.2116;-3.2033,.0636,-1.2618;-1.6526,2.988,1.5233;-.2107,3.2248,.5506;.368,1.5019,-2.0545;-2.8292,4.8049,.2235;-1.3774,5.0351,-.759;-1.345,5.414,.968;2.5201,-.879,1.7024;2.7894,1.0832,-2.1138;-.1203,-2.0321,-1.8579;-2.5614,-4.0903,.8237; 0.3523098 0.2894027 0.2002175 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= 517 517 517 517 517 MxSgAt= 33 MxSgA2= 33. 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= 502 RedAO= T EigKep= 1.30D-06 NBF= 502 NBsUse= 500 1.00D-06 EigRej= 6.95D-07 NBFU= 500 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= 517 517 517 517 517 MxSgAt= 33 MxSgA2= 33. 1 -5.35755952e-01 2.23636837e+00 -1.44269318e+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 17 17 7 7 7 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 -0.004696723 -0.007353322 0.012741091 0.015121739 0.003680027 0.000441124 -0.000623692 0.007654433 -0.008647943 -0.016168947 -0.003363509 0.009050090 0.012851629 -0.009226558 0.002888530 -0.001804952 0.000161476 0.001906372 -0.002770204 0.000164427 -0.002311455 -0.006313456 0.004065022 -0.006554470 -0.001399085 0.000722634 -0.000580731 0.000873934 0.001124482 0.001903245 0.002651430 0.004021176 -0.005375639 -0.001330824 0.002179170 -0.004597058 -0.001687264 0.002653983 -0.000253665 0.003322070 -0.001113094 0.004309786 0.000615992 0.002413508 -0.004269192 0.008308579 0.008949938 -0.013062036 -0.007757551 -0.002105178 -0.000157278 0.000697965 -0.014806695 0.011718259 0.000505211 -0.000082468 -0.000349217 0.000966016 0.000090448 -0.000697521 -0.001459918 -0.000530627 0.000230569 0.001473936 0.000454338 -0.000267884 -0.000971752 -0.000817238 0.000851446 -0.000428837 -0.000909901 0.001539748 0.001672361 0.000036656 -0.000270789 -0.000893911 -0.000385506 -0.000081703 -0.002234403 -0.001129193 -0.000068434 0.000763884 0.000528179 -0.002272487 0.000146929 0.002016683 0.001707855 0.000343387 -0.000172384 0.000201369 0.000940720 0.000501107 -0.000501951 -0.000659462 0.000952893 0.000413257 -0.000054802 -0.000374906 0.000416712 0.016168947 0.004800148 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1589.34455619118 -1589.34457131395 -0.000015122769 -1589.34457139804 -0.000000084095 -1589.34457148141 -0.000000083363 -1589.34457148583 -0.000000004420 -1589.34457148713 -0.000000001306 -1589.34457148734 -0.000000000203 -1589.34457148743 -0.000000000095 -1589.34457148742 0.000000000012 -1589.34457149 9 1.584201470991e+03 -6.873055252323e+03 2.133137672709e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830600328 LenY= 2830329408 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) PT26067.700S 2021-07-27T18:39:31.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl Cl N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.197110 0.363456 0.200756 -0.199427 -0.226204 0.176672 -0.685984 -0.715835 1.132685 -0.200805 -0.460013 -0.581176 -0.729057 -0.183027 -0.812604 -0.222457 0.434693 -0.072765 0.182859 0.162892 0.156666 0.218371 0.201959 0.149183 0.150501 0.176671 0.144861 0.144593 0.147420 0.194937 0.183458 0.199353 0.170260 -0.00000 -101.56263 -101.56039 -14.40378 -14.34473 -14.31424 -10.24974 -10.24825 -10.24049 -10.22305 -10.21713 -10.20202 -10.19840 -10.19196 -10.19023 -10.18841 -10.16382 -10.15842 -10.15019 -9.47720 -9.47534 -7.24169 -7.23977 -7.23211 -7.23174 -7.23025 -7.22981 -1.08711 -0.91716 -0.91068 -0.88033 -0.85501 -0.83617 -0.80983 -0.76618 -0.75488 -0.73477 -0.69350 -0.64194 -0.63398 -0.62395 -0.60571 -0.58917 -0.57425 -0.53590 -0.52181 -0.50165 -0.48877 -0.47285 -0.46326 -0.45837 -0.44437 -0.44168 -0.42725 -0.42689 -0.41810 -0.41000 -0.40525 -0.38775 -0.38168 -0.36927 -0.36416 -0.35274 -0.34470 -0.33619 -0.33058 -0.32843 -0.32702 -0.32453 -0.31621 -0.29785 -0.29597 -0.27588 -0.26562 -0.25234 -0.03639 -0.03112 -0.01072 -0.00759 0.00474 0.01298 0.01696 0.01870 0.02667 0.03081 0.03391 0.03880 0.04185 0.04328 0.04944 0.05558 0.05843 0.06312 0.06708 0.06943 0.07339 0.07847 0.08330 0.08607 0.08795 0.09774 0.10053 0.10200 0.10392 0.10971 0.11446 0.11854 0.12057 0.12264 0.13023 0.13242 0.13370 0.13994 0.14578 0.14827 0.15245 0.15549 0.16113 0.16316 0.16801 0.17071 0.17421 0.17541 0.18018 0.18218 0.18696 0.18911 0.19268 0.19631 0.19952 0.20213 0.20338 0.20638 0.20825 0.21522 0.21579 0.22297 0.22447 0.22825 0.23013 0.23369 0.23602 0.23938 0.24230 0.24355 0.24644 0.25105 0.25680 0.25795 0.26044 0.26171 0.26563 0.26821 0.27021 0.27302 0.28014 0.28306 0.28892 0.29413 0.29691 0.29894 0.30352 0.30937 0.31484 0.32015 0.32591 0.33147 0.33404 0.33679 0.33826 0.34594 0.35150 0.35607 0.36283 0.37109 0.37526 0.38239 0.40220 0.41787 0.42735 0.43185 0.43493 0.44463 0.44691 0.45953 0.47050 0.47705 0.48034 0.48511 0.49575 0.50209 0.51039 0.52474 0.52581 0.53749 0.54973 0.55690 0.56412 0.57382 0.57826 0.58708 0.59382 0.59951 0.60986 0.61489 0.61748 0.62302 0.63026 0.63700 0.64283 0.64694 0.65488 0.65932 0.66344 0.67124 0.67605 0.68172 0.68658 0.69500 0.70454 0.70861 0.71126 0.71825 0.72394 0.73175 0.73984 0.74296 0.75087 0.75781 0.76266 0.76663 0.77721 0.78590 0.79046 0.79968 0.80116 0.81537 0.82413 0.83482 0.84663 0.85298 0.86053 0.86200 0.86628 0.87342 0.87531 0.88159 0.88537 0.89003 0.89819 0.90662 0.91359 0.92677 0.93504 0.94336 0.95272 0.95763 0.96019 0.96526 0.98151 0.98615 0.99963 1.00962 1.01339 1.02220 1.02625 1.03827 1.05466 1.06075 1.08071 1.08772 1.09613 1.11276 1.12410 1.13364 1.14235 1.16826 1.17234 1.17765 1.20379 1.21404 1.22839 1.23767 1.25574 1.26422 1.27077 1.28686 1.29615 1.31917 1.33013 1.33234 1.34092 1.35363 1.37124 1.37703 1.39846 1.43025 1.47011 1.47980 1.48516 1.49677 1.52054 1.52752 1.53490 1.55078 1.55708 1.56048 1.56800 1.57343 1.59188 1.60392 1.61099 1.62200 1.62546 1.63421 1.64552 1.65654 1.67215 1.67677 1.68178 1.69126 1.70801 1.72106 1.73303 1.73834 1.74035 1.74233 1.74754 1.75255 1.77816 1.78358 1.80342 1.81425 1.82153 1.82989 1.84596 1.86154 1.87684 1.88120 1.89287 1.90502 1.92312 1.92909 1.93921 1.95523 1.96386 1.97338 1.99367 2.00875 2.01201 2.02732 2.04370 2.05720 2.09573 2.10886 2.11617 2.12516 2.14274 2.16826 2.18810 2.19786 2.21836 2.23922 2.25217 2.26002 2.27373 2.28581 2.29734 2.30080 2.30784 2.32496 2.34258 2.34775 2.35281 2.37626 2.38638 2.39759 2.40666 2.41604 2.44094 2.44620 2.46541 2.47523 2.48420 2.52156 2.52549 2.52811 2.53953 2.55354 2.56753 2.57383 2.57964 2.59595 2.60497 2.60931 2.62509 2.63737 2.64348 2.65875 2.67240 2.67908 2.69081 2.70322 2.71107 2.72482 2.72737 2.74432 2.75906 2.76127 2.77791 2.78390 2.80745 2.81315 2.82156 2.83731 2.84758 2.85648 2.86098 2.88407 2.89098 2.90465 2.91897 2.93992 2.95227 2.96302 2.96987 2.98512 3.00578 3.01683 3.05630 3.07849 3.10555 3.12087 3.12789 3.14074 3.16719 3.18332 3.22286 3.25208 3.27234 3.36759 3.40393 3.45928 3.51069 3.52887 3.55928 3.57345 3.64507 3.67168 3.68467 3.78914 3.79517 3.80178 3.82083 3.83593 3.84667 3.85587 3.88446 3.88653 3.95543 3.99408 4.05328 4.08210 4.13571 4.15427 4.17749 4.27847 4.32494 4.40493 4.46237 4.63949 4.80991 4.82771 5.08596 5.43774 9.77315 9.83478 23.51576 23.85688 23.87774 23.89092 23.91122 23.93879 23.95095 23.95515 23.95794 23.98566 24.04803 24.07324 24.15864 25.84240 26.05528 26.10849 26.33746 26.61467 26.86552 35.47729 35.53774 35.67289 215.76533 215.83953 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl Cl N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.163848 0.372174 0.215257 -0.216631 -0.239252 0.193708 -0.680267 -0.731073 1.157881 -0.207784 -0.485266 -0.597038 -0.735025 -0.154227 -0.841330 -0.224273 0.458672 -0.063317 0.177114 0.163219 0.157333 0.219173 0.203412 0.150822 0.151699 0.181344 0.145748 0.145590 0.148547 0.198952 0.186915 0.205680 0.178395 -0.00000 -4.21256192e-01 2.27266936e+00 -1.53796033e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0707 5.7765 -3.9091 7.0566 -131.2045 -135.7488 -114.5968 -5.1290 2.0643 -5.9020 -4.0211 -8.5654 12.5866 -5.1290 2.0643 -5.9020 -12.1747 48.8637 -16.7888 -0.4554 13.9980 -2.5846 4.4525 0.8312 18.8656 0.7608 -3850.0623 -3536.8305 -924.4881 -68.7168 19.0790 54.0890 -105.9074 -10.1710 -24.7620 -1141.0906 -733.0730 -684.1132 -35.0442 -43.4010 9.4474 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1589.3445715 6.432E-9 1.508E-5 -1.0636937,-8.9953917,10.0590854,-0.9320873,2.6151944,-2.3144337 C01 [X(C13H15Cl2N3)] -1.2132902 1.8030254 -1.7276664 0.000020133 0.000007561 0.000004214 -0.000016997 -0.000006496 -0.000002194 0.000005350 -0.000071721 -0.000013569 0.000008486 0.000022261 0.000024619 -0.000033949 0.000013894 -0.000052435 -0.000006373 -0.000002095 0.000018129 -0.000001742 0.000006029 0.000001513 -0.000008391 0.000014615 -0.000027141 -0.000003063 0.000004420 -0.000027927 0.000013129 -0.000000605 0.000003461 0.000003568 -0.000000296 0.000002509 0.000003071 -0.000006270 0.000027760 -0.000003986 0.000011561 -0.000003725 0.000005265 0.000000368 0.000005899 0.000011643 -0.000005863 0.000007539 0.000020060 0.000012439 0.000062583 -0.000019905 -0.000006437 -0.000005660 -0.000009739 0.000018788 -0.000002983 -0.000007084 0.000004606 -0.000020711 0.000007176 -0.000001503 0.000007941 0.000011485 -0.000003997 0.000007046 -0.000002681 -0.000012957 0.000009811 0.000005564 0.000001504 0.000001378 0.000001389 0.000000942 -0.000009062 -0.000005280 -0.000001208 -0.000000683 -0.000003312 0.000004903 -0.000010194 0.000012700 0.000004496 0.000001223 0.000000153 -0.000002372 0.000008962 0.000001835 -0.000006344 -0.000006422 -0.000002329 -0.000001842 -0.000009209 0.000001449 -0.000002802 0.000005293 -0.000002603 0.000000799 -0.000005084 -0.000005020 0.000003622 -0.000002882 269.06519999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1312,-.5508,2.2978;4.1579,1.6717,-.1079;-1.1785,-2.1964,-.8409;-1.7174,-3.0521,.0711;.4471,-3.5765,-.3198;-1.743,.1764,-.3302;-2.6565,1.3343,-.7718;-1.9013,-1.0133,-1.3;-.2796,.5715,-.2242;-2.6337,2.5267,.1884;.526,.283,.8822;.3508,1.2078,-1.3031;-3.5935,3.6377,-.2402;1.8792,.6149,.9379;1.6962,1.5518,-1.2887;.1097,-2.5165,-1.0466;2.4461,1.249,-.1573;-.7072,-3.8588,.3455;-2.0902,-.1581,.6483;-2.3849,1.6661,-1.7801;-3.6787,.9457,-.84;-1.5208,-.76,-2.2902;-2.952,-1.2868,-1.3917;-2.8936,2.1797,1.1954;-1.6158,2.9262,.2512;-.2309,1.4358,-2.1881;-4.6252,3.2732,-.2814;-3.3351,4.017,-1.2345;-3.5639,4.4804,.4567;2.4702,.3777,1.8116;2.1507,2.0418,-2.1399;.7462,-1.9694,-1.7234;-.8072,-4.6789,1.0393; Gaussian 16 GINC-CIBELES09 PAULAPLA Optimization penconazole CONF5 water EM64L-G16RevC.01 93 C1[X(C13H15Cl2N3)] 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 0 269.06519999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1312,-.5508,2.2978;4.1579,1.6717,-.1079;-1.1785,-2.1964,-.8409;-1.7174,-3.0521,.0711;.4471,-3.5765,-.3198;-1.743,.1764,-.3302;-2.6565,1.3343,-.7718;-1.9013,-1.0133,-1.3;-.2796,.5715,-.2242;-2.6337,2.5267,.1884;.526,.283,.8822;.3508,1.2078,-1.3031;-3.5935,3.6377,-.2402;1.8792,.6149,.9379;1.6962,1.5518,-1.2887;.1097,-2.5165,-1.0466;2.4461,1.249,-.1573;-.7072,-3.8588,.3455;-2.0902,-.1581,.6483;-2.3849,1.6661,-1.7801;-3.6787,.9457,-.84;-1.5208,-.76,-2.2902;-2.952,-1.2868,-1.3917;-2.8936,2.1797,1.1954;-1.6158,2.9262,.2512;-.2309,1.4358,-2.1881;-4.6252,3.2732,-.2814;-3.3351,4.017,-1.2345;-3.5639,4.4804,.4567;2.4702,.3777,1.8116;2.1507,2.0418,-2.1399;.7462,-1.9694,-1.7234;-.8072,-4.6789,1.0393; Optimization penconazole CONF5 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 35 35 14 14 14 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 34.9688527 34.9688527 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 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 2 2 2 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 14.2400000 14.2400000 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 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/penconazole/water/CONF5/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 1 2 3 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 18 11 17 4 8 16 18 16 18 7 8 9 19 10 20 21 22 23 11 12 13 24 25 14 15 26 27 28 29 17 30 17 31 32 33 1.7695 1.7639 1.3618 1.4604 1.3432 1.3216 1.3288 1.3618 1.5395 1.5431 1.5196 1.0908 1.531 1.0957 1.0958 1.0906 1.0895 1.3986 1.4022 1.5295 1.0964 1.0953 1.3944 1.3888 1.0833 1.095 1.0951 1.094 1.3867 1.0812 1.3907 1.0822 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 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 4 4 8 3 16 7 7 7 8 8 9 6 6 6 10 10 20 3 3 3 6 6 22 6 6 11 7 7 7 13 13 24 1 1 9 9 9 15 10 10 10 27 27 28 11 11 17 12 12 17 3 3 5 2 2 14 4 4 5 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 16 4 4 4 16 16 16 4 4 8 8 3 3 18 18 16 16 8 8 8 9 9 9 19 19 19 7 7 7 9 9 9 19 19 19 7 7 8 8 19 19 6 6 6 20 20 20 21 21 21 6 6 12 12 6 6 11 11 7 7 7 24 24 24 25 25 25 1 1 9 9 9 9 26 26 11 11 30 30 12 12 31 31 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 4 4 8 8 8 8 8 8 16 16 16 16 18 18 16 16 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 6 22 23 6 22 23 5 32 5 32 5 33 3 32 4 33 10 20 21 10 20 21 10 20 21 3 22 23 3 22 23 3 22 23 11 12 11 12 11 12 13 24 25 13 24 25 13 24 25 1 14 1 14 15 26 15 26 27 28 29 27 28 29 27 28 29 17 30 17 30 17 31 17 31 2 15 2 15 2 14 2 14 -171.9391 -0.9217 83.2456 -154.7039 -37.9979 -85.9406 36.1099 152.816 1.1543 -179.3674 171.3974 -9.1243 0.4179 -179.0932 -0.8317 179.7157 0.2421 179.7443 176.1838 -60.4045 55.1967 -60.2854 63.1263 178.7276 60.0114 -176.5769 -60.9757 -173.2218 66.6433 -53.555 61.3615 -58.7734 -178.9717 -56.8831 -177.018 62.7837 131.2859 -51.8578 -105.3292 71.5271 11.8345 -171.3093 -177.5473 -55.5917 60.4939 58.8076 -179.2368 -63.1512 -57.3946 64.561 -179.3534 -1.6402 177.7142 -178.5972 0.7572 -177.6611 1.9229 -0.5754 179.0086 59.8097 -59.9464 179.9931 -61.714 178.5299 58.4694 -178.2455 61.9984 -58.0621 178.9014 -0.7476 -0.4825 179.8684 0.1278 179.956 -179.4579 0.3704 -179.7854 -0.0097 -0.1374 179.6383 179.9541 0.1798 0.126 -179.6483 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00221 0.00224 0.00274 0.00305 0.00397 0.00550 0.00986 0.01323 0.01660 0.01722 0.02004 0.02218 0.02419 0.02468 0.02643 0.02881 0.03052 0.03467 0.03676 0.03785 0.03828 0.03904 0.04287 0.04408 0.04499 0.04532 0.04748 0.05000 0.05531 0.05841 0.07053 0.07293 0.07309 0.08276 0.10035 0.11140 0.11329 0.11890 0.11960 0.11987 0.12061 0.12380 0.12552 0.13712 0.14906 0.15300 0.15689 0.16158 0.16736 0.17221 0.18451 0.19080 0.19658 0.20021 0.21987 0.22374 0.23576 0.24154 0.24959 0.25189 0.25269 0.27146 0.28681 0.29146 0.31081 0.31299 0.32221 0.32387 0.32782 0.32805 0.32990 0.33127 0.33487 0.34034 0.34103 0.34566 0.35086 0.35540 0.36190 0.36219 0.36562 0.37058 0.37393 0.37692 0.39929 0.41390 0.41848 0.44358 0.46477 0.48542 0.48970 0.50671 0.54808 Angle between quadratic step and forces= 72.76 degrees. 1 2 0.00055225 0.00000017 0.00000013 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 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 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 3.34391 3.33331 2.57341 2.75985 2.53823 2.49742 2.51100 2.57346 2.90926 2.91601 2.87158 2.06130 2.89321 2.07053 2.07069 2.06092 2.05886 2.64305 2.64986 2.89027 2.07188 2.06988 2.63506 2.62448 2.04720 2.06922 2.06937 2.06730 2.62047 2.04314 2.62801 2.04513 2.03753 2.03870 2.12195 1.90956 2.23906 1.79267 1.78986 1.91641 1.97784 1.87452 1.92105 1.86992 1.90038 1.97910 1.92261 1.88039 1.91517 1.90613 1.85601 1.95650 1.87646 1.87598 1.93443 1.92338 1.89480 2.16071 2.09115 2.03011 1.96133 1.90293 1.91120 1.91616 1.91163 1.85768 2.11305 2.02712 2.14297 2.14110 2.07459 2.06748 1.93903 1.93691 1.94352 1.87915 1.88155 1.88099 2.06461 2.10661 2.11195 2.06790 2.10697 2.10831 1.92827 2.14281 2.21207 2.07621 2.08736 2.11961 2.00422 2.12547 2.15347 -3.00090 -0.01609 1.45291 -2.70009 -0.66319 -1.49995 0.63024 2.66714 0.02015 -3.13055 2.99145 -0.15925 0.00729 -3.12577 -0.01452 3.13663 0.00423 3.13713 3.07499 -1.05426 0.96336 -1.05218 1.10176 3.11939 1.04740 -3.08185 -1.06423 -3.02329 1.16314 -0.93471 1.07096 -1.02579 -3.12365 -0.99280 -3.08955 1.09578 2.29137 -0.90509 -1.83834 1.24838 0.20655 -2.98991 -3.09879 -0.97026 1.05582 1.02639 -3.12827 -1.10220 -1.00172 1.12680 -3.13031 -0.02863 3.10170 -3.11711 0.01321 -3.10077 0.03356 -0.01004 3.12429 1.04388 -1.04626 3.14147 -1.07711 3.11593 1.02048 -3.11097 1.08208 -1.01338 3.12242 -0.01305 -0.00842 3.13930 0.00223 3.14083 -3.13213 0.00646 -3.13785 -0.00017 -0.00240 3.13528 3.14079 0.00314 0.00220 -3.13545 -0.00001 -0.00002 -0.00002 -0.00000 -0.00002 -0.00002 -0.00005 0.00000 -0.00002 0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00002 -0.00000 0.00001 0.00002 0.00000 -0.00000 0.00003 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00004 -0.00003 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00003 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00002 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 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00028 -0.00002 -0.00006 -0.00004 0.00003 -0.00001 0.00001 -0.00010 -0.00014 -0.00012 0.00002 0.00015 -0.00024 -0.00011 -0.00018 -0.00014 0.00008 0.00012 -0.00007 -0.00007 -0.00009 -0.00001 -0.00000 -0.00002 -0.00004 -0.00003 -0.00005 0.00020 0.00020 0.00007 0.00008 -0.00001 0.00005 -0.00005 0.00001 -0.00004 0.00001 -0.00005 0.00000 0.00001 -0.00004 -0.00005 -0.00010 3.34388 3.33326 2.57336 2.75988 2.53821 2.49739 2.51090 2.57346 2.90922 2.91601 2.87156 2.06125 2.89319 2.07051 2.07066 2.06088 2.05885 2.64308 2.64982 2.89028 2.07186 2.06985 2.63504 2.62447 2.04723 2.06919 2.06933 2.06727 2.62043 2.04311 2.62794 2.04511 2.03754 2.03869 2.12191 1.90960 2.23895 1.79263 1.78987 1.91651 1.97773 1.87448 1.92109 1.86982 1.90049 1.97908 1.92258 1.88032 1.91518 1.90616 1.85611 1.95634 1.87638 1.87601 1.93461 1.92339 1.89481 2.16079 2.09110 2.03009 1.96132 1.90289 1.91123 1.91616 1.91164 1.85771 2.11316 2.02701 2.14296 2.14112 2.07461 2.06744 1.93900 1.93691 1.94353 1.87916 1.88155 1.88100 2.06460 2.10663 2.11194 2.06788 2.10700 2.10829 1.92824 2.14278 2.21212 2.07620 2.08733 2.11965 2.00422 2.12546 2.15347 -3.00064 -0.01644 1.45168 -2.70126 -0.66436 -1.50046 0.62979 2.66669 0.02063 -3.13047 2.99127 -0.15982 0.00741 -3.12561 -0.01489 3.13667 0.00438 3.13725 3.07492 -1.05435 0.96333 -1.05220 1.10172 3.11940 1.04742 -3.08185 -1.06417 -3.02302 1.16350 -0.93450 1.07127 -1.02539 -3.12339 -0.99258 -3.08925 1.09594 2.29076 -0.90542 -1.83887 1.24813 0.20599 -2.99020 -3.09880 -0.97031 1.05578 1.02642 -3.12828 -1.10219 -1.00182 1.12666 -3.13043 -0.02861 3.10185 -3.11735 0.01310 -3.10095 0.03343 -0.00996 3.12441 1.04380 -1.04633 3.14139 -1.07712 3.11593 1.02046 -3.11101 1.08204 -1.01343 3.12262 -0.01285 -0.00835 3.13937 0.00222 3.14087 -3.13218 0.00647 -3.13789 -0.00016 -0.00245 3.13528 3.14081 0.00310 0.00215 -3.13555 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000010 0.002071 0.000552 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.692916e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1566.4050243846 33 33 33 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 -0.0386629396 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.396629 0.000000 3.695415 6.631458 0.000000 3.705462 7.540920 1.361792 0.000000 4.042370 6.431047 2.195157 2.261154 0.000000 3.167518 6.091485 2.491927 3.253458 4.345219 0.000000 4.399180 6.854943 3.828202 4.564309 5.826867 1.539514 0.000000 4.036275 6.733865 1.460447 2.463812 3.611882 1.543087 2.522064 0.000000 2.764389 4.573280 2.974835 3.909612 4.212232 1.519572 2.555689 2.509864 0.000000 4.492537 6.851623 5.048186 5.654710 6.855491 2.566294 1.531021 3.909377 3.087859 0.000000 1.769522 4.012379 3.467281 4.100492 4.043136 2.574861 3.737525 3.512100 1.398641 3.936888 0.000000 4.036273 4.017208 3.760381 4.930748 4.885207 2.528678 3.056453 3.163121 1.402244 3.587640 2.379379 0.000000 5.997694 7.997901 6.342690 6.954858 8.269040 3.925918 2.542857 5.061503 4.514860 1.529467 5.429898 4.753047 0.000000 2.692613 2.720821 4.518558 5.209061 4.604450 3.862782 4.900302 4.685332 2.452054 4.958111 1.394412 2.776652 6.362015 0.000000 4.541309 2.732850 4.744833 5.890497 5.366435 3.826069 4.388675 4.418442 2.449061 4.677636 2.773427 1.388815 5.781955 2.422595 0.000000 3.886780 5.900056 1.343172 2.207779 1.328762 3.346290 4.749334 2.523482 3.219299 5.872394 3.425103 3.740905 7.227604 4.108030 4.373482 0.000000 3.988675 1.763914 5.047323 5.990520 5.225674 4.327706 5.140140 5.032309 2.809377 5.249413 2.387539 2.388497 6.495315 1.386692 1.390681 4.519845 0.000000 3.884071 7.379748 2.095982 1.321579 1.361816 4.220464 5.658290 3.497162 4.487174 6.671578 4.354728 5.432028 8.054261 5.201424 6.141772 2.099200 6.023730 0.000000 2.590899 6.554282 2.683939 2.974451 4.365815 1.090793 2.136447 2.136105 2.138191 2.777536 2.663446 3.410536 4.178191 4.054345 4.583938 3.643383 4.817342 3.962273 0.000000 5.159697 6.753069 4.154046 5.112106 6.134899 2.175582 1.095677 2.764705 2.837486 2.162686 4.180163 2.814476 2.778335 5.164754 4.112151 4.924942 5.113262 6.152778 3.051424 0.000000 4.966900 7.904174 4.015500 4.545276 6.143576 2.144463 1.095760 2.684919 3.474739 2.156127 4.591855 4.064505 2.759304 5.844759 5.427609 5.136347 6.170223 5.772243 2.440640 1.754084 0.000000 4.798357 6.551584 2.069034 3.296700 3.960810 2.183489 2.825115 1.090593 2.753544 4.264212 3.916824 2.889487 5.276145 4.885831 4.086167 2.700109 4.931684 4.148648 3.053007 2.625356 3.109513 0.000000 4.702200 7.807115 2.067872 2.603920 4.236213 2.174684 2.709567 1.089502 3.458067 4.140060 4.442018 4.139894 5.097840 5.690709 5.447383 3.317394 6.090405 3.830420 2.485571 3.031800 2.411774 1.770017 0.000000 4.037497 7.188872 5.122338 5.478969 6.825644 2.768483 2.154241 4.172212 3.381511 1.096394 3.922877 4.208699 2.162580 5.029322 5.256535 6.008389 5.586419 6.478119 2.531804 3.062051 2.506408 4.761879 4.325868 0.000000 4.299048 5.919301 5.255914 5.981847 6.845878 2.813442 2.159528 4.243552 2.748820 1.095332 3.460000 3.039125 2.158478 4.245969 3.902503 5.855312 4.413467 6.846175 3.145691 2.511064 3.060833 4.478321 4.715248 1.755413 0.000000 4.907153 4.862572 3.988196 5.239766 5.391984 2.706368 2.810655 3.094739 2.146295 3.551221 3.365824 1.083332 4.466496 3.859872 2.129856 4.127970 3.365328 5.888850 3.747342 2.204336 3.734341 2.548669 3.930770 4.369398 3.176406 0.000000 6.439789 8.929590 6.489182 6.970581 8.523371 4.230774 2.806361 5.179928 5.117335 2.178066 6.068769 5.483639 1.094986 7.131631 6.628581 7.518359 7.356349 8.161442 4.366256 3.138156 2.573910 5.471648 4.982570 2.524918 3.075806 5.130457 0.000000 6.603539 7.931883 6.588796 7.368429 8.532456 4.254713 2.805614 5.231104 4.714731 2.176600 5.773309 4.634900 1.095061 6.594112 5.603063 7.388439 6.499570 8.451644 4.746144 2.593735 3.115523 5.217813 5.319925 3.078165 2.520569 4.148269 1.768040 0.000000 6.362911 8.236197 7.207933 7.765142 9.033568 4.739163 3.497249 6.002671 5.150798 2.180516 5.875972 5.397459 1.093970 6.693395 6.268388 8.044447 6.851275 8.815675 4.870782 3.783385 3.766793 6.259519 6.087024 2.507689 2.500667 5.232041 1.768708 1.768406 0.000000 2.804662 2.864826 5.193726 5.685863 4.926590 4.730700 5.819985 5.543276 3.426846 5.770906 2.157018 3.857812 7.183758 1.081181 3.404342 4.702994 2.153247 5.494832 4.736880 6.175128 6.720388 5.835028 6.513993 5.691867 5.062140 4.941031 7.944165 7.498360 7.421585 0.000000 5.623358 2.880048 5.543776 6.767505 6.146602 4.681452 5.047921 5.143804 3.426094 5.342905 3.855647 2.153063 6.257099 3.403319 1.082235 5.112732 2.155549 7.011549 5.531620 4.565332 6.072393 4.620931 6.138159 6.048816 4.548191 2.458003 7.133261 5.900459 6.733997 4.299514 0.000000 4.353391 5.244721 2.129454 3.234454 2.154590 3.569533 4.837171 2.846516 3.123451 5.940785 3.451235 3.229138 7.243760 3.878809 3.672947 1.078213 3.962360 3.156271 4.117106 4.798281 5.372001 2.631233 3.775237 6.243575 5.783131 3.572976 7.643044 7.261756 8.057948 4.580090 4.270394 0.000000 4.368228 8.142298 3.136176 2.100535 2.152970 5.130786 6.546610 4.483918 5.425936 7.481955 5.140275 6.440477 8.863743 5.937270 7.106858 3.141168 6.866929 1.078835 4.715556 7.120122 6.588900 5.191558 4.692145 7.170585 7.688391 6.938097 8.919471 9.336944 9.582898 6.075044 8.001475 4.169663 0.000000 C13H15Cl2N3 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 0 269.06519999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2174,-.7075,2.2879;4.5302,-.2316,-.2336;-1.9414,-1.5285,-.8759;-2.7553,-2.1621,.0133;-1.0079,-3.4865,-.5393;-1.4697,.8198,-.1884;-1.8423,2.2802,-.5025;-2.1305,-.1212,-1.2175;.0298,.577,-.1474;-1.3044,3.2793,.5253;.6801,-.1014,.8885;.8321,.9871,-1.2218;-1.738,4.7148,.2241;2.0516,-.3529,.8822;2.2003,.7531,-1.2681;-.904,-2.3262,-1.1784;2.7947,.0822,-.2048;-2.1558,-3.3285,.1763;-1.8933,.5776,.7871;-1.4896,2.553,-1.5033;-2.9356,2.3468,-.5321;-1.71,.0346,-2.2116;-3.2033,.0636,-1.2618;-1.6526,2.988,1.5233;-.2107,3.2248,.5506;.368,1.5019,-2.0545;-2.8292,4.8049,.2235;-1.3774,5.0351,-.759;-1.345,5.414,.968;2.5201,-.879,1.7024;2.7894,1.0832,-2.1138;-.1203,-2.0321,-1.8579;-2.5614,-4.0903,.8237; 0.3523098 0.2894027 0.2002175 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= 502 RedAO= T EigKep= 1.30D-06 NBF= 502 NBsUse= 500 1.00D-06 EigRej= 6.95D-07 NBFU= 500 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= 517 517 517 517 517 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1589.34457148741 -1589.34457148732 0.000000000093 -1589.34457149 2 1.584201471863e+03 -6.873055255469e+03 2.133137674984e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830600328 LenY= 2830329408 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= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 10185 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 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= 840000000 NMat= 99 IRICut= 247 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 2.22D+02 6.41D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 4.01D+01 9.70D-01. 99 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.99D-01 5.03D-02. 99 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.70D-03 3.68D-03. 99 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 5.33D-06 2.40D-04. 89 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 1.17D-08 1.09D-05. 40 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.93D-11 3.64D-07. 3 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.58D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 627 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 275.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.510 -16.652 252.996 -22.142 -38.475 259.216 333.107 -20.559 260.122 -27.689 -46.091 283.640 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT30320.900S 2021-07-27T19:11:09.000 -101.56263 -101.56039 -14.40378 -14.34473 -14.31424 -10.24974 -10.24825 -10.24049 -10.22305 -10.21713 -10.20202 -10.19840 -10.19196 -10.19023 -10.18841 -10.16382 -10.15842 -10.15019 -9.47720 -9.47534 -7.24169 -7.23977 -7.23211 -7.23174 -7.23025 -7.22981 -1.08711 -0.91716 -0.91068 -0.88033 -0.85501 -0.83617 -0.80983 -0.76618 -0.75488 -0.73477 -0.69350 -0.64194 -0.63398 -0.62395 -0.60571 -0.58917 -0.57425 -0.53590 -0.52181 -0.50165 -0.48877 -0.47285 -0.46326 -0.45837 -0.44437 -0.44168 -0.42725 -0.42689 -0.41810 -0.41000 -0.40525 -0.38775 -0.38168 -0.36927 -0.36416 -0.35274 -0.34470 -0.33619 -0.33058 -0.32843 -0.32702 -0.32453 -0.31621 -0.29785 -0.29597 -0.27588 -0.26562 -0.25234 -0.03639 -0.03112 -0.01072 -0.00759 0.00474 0.01298 0.01696 0.01870 0.02667 0.03081 0.03391 0.03880 0.04185 0.04328 0.04944 0.05558 0.05843 0.06312 0.06708 0.06943 0.07339 0.07847 0.08330 0.08607 0.08795 0.09774 0.10053 0.10200 0.10392 0.10971 0.11446 0.11854 0.12057 0.12264 0.13023 0.13242 0.13370 0.13994 0.14578 0.14827 0.15245 0.15549 0.16113 0.16316 0.16801 0.17071 0.17421 0.17541 0.18018 0.18218 0.18696 0.18911 0.19268 0.19631 0.19952 0.20213 0.20338 0.20638 0.20825 0.21522 0.21579 0.22297 0.22447 0.22825 0.23013 0.23369 0.23602 0.23938 0.24230 0.24355 0.24644 0.25105 0.25680 0.25795 0.26044 0.26171 0.26563 0.26821 0.27021 0.27302 0.28014 0.28306 0.28892 0.29413 0.29691 0.29894 0.30352 0.30937 0.31484 0.32015 0.32591 0.33147 0.33404 0.33679 0.33826 0.34594 0.35150 0.35607 0.36283 0.37109 0.37526 0.38239 0.40220 0.41787 0.42735 0.43185 0.43493 0.44463 0.44691 0.45953 0.47050 0.47705 0.48034 0.48511 0.49575 0.50209 0.51039 0.52474 0.52581 0.53749 0.54973 0.55690 0.56412 0.57382 0.57826 0.58708 0.59382 0.59951 0.60986 0.61489 0.61748 0.62302 0.63026 0.63700 0.64283 0.64694 0.65488 0.65932 0.66344 0.67124 0.67605 0.68172 0.68658 0.69500 0.70454 0.70861 0.71126 0.71825 0.72394 0.73175 0.73984 0.74296 0.75087 0.75781 0.76266 0.76663 0.77721 0.78590 0.79046 0.79968 0.80116 0.81537 0.82413 0.83482 0.84663 0.85298 0.86053 0.86200 0.86628 0.87342 0.87531 0.88159 0.88537 0.89003 0.89819 0.90662 0.91359 0.92677 0.93504 0.94336 0.95272 0.95763 0.96019 0.96526 0.98151 0.98615 0.99963 1.00962 1.01339 1.02220 1.02625 1.03827 1.05466 1.06075 1.08071 1.08772 1.09613 1.11276 1.12410 1.13364 1.14235 1.16826 1.17234 1.17765 1.20379 1.21404 1.22839 1.23767 1.25574 1.26422 1.27077 1.28686 1.29615 1.31917 1.33013 1.33234 1.34092 1.35363 1.37124 1.37703 1.39846 1.43025 1.47011 1.47980 1.48516 1.49677 1.52054 1.52752 1.53490 1.55078 1.55708 1.56048 1.56800 1.57343 1.59188 1.60392 1.61099 1.62200 1.62546 1.63421 1.64552 1.65654 1.67215 1.67677 1.68178 1.69126 1.70801 1.72106 1.73303 1.73834 1.74035 1.74233 1.74754 1.75255 1.77816 1.78358 1.80342 1.81425 1.82153 1.82989 1.84596 1.86154 1.87684 1.88120 1.89287 1.90502 1.92312 1.92909 1.93921 1.95523 1.96386 1.97338 1.99367 2.00875 2.01201 2.02732 2.04370 2.05720 2.09573 2.10886 2.11617 2.12516 2.14274 2.16826 2.18810 2.19786 2.21836 2.23922 2.25217 2.26002 2.27373 2.28581 2.29734 2.30080 2.30784 2.32496 2.34258 2.34775 2.35281 2.37626 2.38638 2.39759 2.40666 2.41604 2.44094 2.44620 2.46541 2.47523 2.48420 2.52156 2.52549 2.52811 2.53953 2.55354 2.56753 2.57383 2.57964 2.59595 2.60497 2.60931 2.62509 2.63737 2.64348 2.65875 2.67240 2.67908 2.69081 2.70322 2.71107 2.72482 2.72737 2.74432 2.75906 2.76127 2.77791 2.78390 2.80745 2.81315 2.82156 2.83731 2.84758 2.85648 2.86098 2.88407 2.89098 2.90465 2.91897 2.93992 2.95227 2.96302 2.96987 2.98512 3.00578 3.01683 3.05630 3.07849 3.10555 3.12087 3.12789 3.14074 3.16719 3.18332 3.22286 3.25208 3.27234 3.36759 3.40393 3.45928 3.51069 3.52887 3.55928 3.57345 3.64507 3.67168 3.68467 3.78914 3.79517 3.80178 3.82083 3.83593 3.84667 3.85587 3.88446 3.88653 3.95543 3.99408 4.05328 4.08210 4.13571 4.15427 4.17749 4.27847 4.32494 4.40493 4.46237 4.63949 4.80991 4.82771 5.08596 5.43774 9.77315 9.83478 23.51576 23.85688 23.87774 23.89092 23.91122 23.93879 23.95095 23.95515 23.95794 23.98566 24.04803 24.07324 24.15864 25.84240 26.05528 26.10849 26.33746 26.61467 26.86552 35.47729 35.53774 35.67289 215.76533 215.83953 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl Cl N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.163848 0.372174 0.215257 -0.216631 -0.239252 0.193708 -0.680267 -0.731074 1.157881 -0.207784 -0.485266 -0.597038 -0.735025 -0.154227 -0.841330 -0.224273 0.458672 -0.063317 0.177114 0.163219 0.157333 0.219173 0.203412 0.150822 0.151699 0.181344 0.145748 0.145590 0.148547 0.198952 0.186916 0.205680 0.178395 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl N N N C C C C C C C C C C C C C 0.163848 0.372174 0.215257 -0.216631 -0.239252 0.370822 -0.359716 -0.308489 1.157881 0.094738 -0.485266 -0.415694 -0.295139 0.044725 -0.654414 -0.018594 0.458672 0.115078 0.00000 -4.21256159e-01 2.27266943e+00 -1.53796041e+00 3.13510083e+02 -1.66524164e+01 2.52995564e+02 -2.21418820e+01 -3.84749859e+01 2.59215942e+02 -11.3792 -5.5168 -0.0023 -0.0020 -0.0018 7.7821 19.2135 32.4731 44.0878 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.5671 32.4197 44.0450 66.6000 71.8598 83.3998 109.5209 127.9254 168.8622 172.7348 186.8694 209.3602 257.0548 275.8004 300.5672 336.2141 373.0743 390.7541 400.7858 413.4196 452.5260 518.9179 550.5091 593.6227 640.0176 665.2432 689.2547 693.9967 731.7487 742.5407 763.9178 811.2184 833.2489 881.9963 883.2600 887.4373 905.7652 909.5741 911.3854 967.7408 977.1101 1018.3708 1024.1447 1051.1884 1055.2634 1070.9002 1111.2780 1120.7595 1125.3629 1131.2611 1165.4903 1181.8903 1217.5049 1233.5071 1247.3454 1277.5119 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1589.3445715 2.447E-9 1.508E-5 0.2625292 0.2797306 -1589.0648409 -1589.0638967 -1589.1299291 -1.0636937,-8.9953917,10.0590854,-0.9320866,2.6151943,-2.3144344 C01 [X(C13H15Cl2N3)] -1.2132901 1.8030254 -1.7276665 -0.2729596 -0.1638597 0.2518941 -0.1733032 -0.3058537 0.3633695 0.3093605 0.3901999 -0.7802116 -1.1177338 -0.2788706 -0.0063266 -0.2527808 -0.1710368 0.0203982 -0.0328314 0.0139931 -0.1477545 -0.2946819 0.3247138 -0.1484144 0.3466498 -0.5666741 0.0701998 -0.3548533 0.1989716 -0.2594635 -0.7423725 0.1773476 0.053201 -0.0185858 -0.2042048 -0.0582502 0.1977876 -0.1947958 -0.2341627 -0.7131951 0.1021531 0.0541774 0.1188175 -0.8397068 0.1773336 0.0366128 0.3084862 -0.5797374 0.2075832 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C1[X(C13H15Cl2N3)] 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 0 269.06519999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1312,-.5508,2.2978;4.1579,1.6717,-.1079;-1.1785,-2.1964,-.8409;-1.7174,-3.0521,.0711;.4471,-3.5765,-.3198;-1.743,.1764,-.3302;-2.6565,1.3343,-.7718;-1.9013,-1.0133,-1.3;-.2796,.5715,-.2242;-2.6337,2.5267,.1884;.526,.283,.8822;.3508,1.2078,-1.3031;-3.5935,3.6377,-.2402;1.8792,.6149,.9379;1.6962,1.5518,-1.2887;.1097,-2.5165,-1.0466;2.4461,1.249,-.1573;-.7072,-3.8588,.3455;-2.0902,-.1581,.6483;-2.3849,1.6661,-1.7801;-3.6787,.9457,-.84;-1.5208,-.76,-2.2902;-2.952,-1.2868,-1.3917;-2.8936,2.1797,1.1954;-1.6158,2.9262,.2512;-.2309,1.4358,-2.1881;-4.6252,3.2732,-.2814;-3.3351,4.017,-1.2345;-3.5639,4.4804,.4567;2.4702,.3777,1.8116;2.1507,2.0418,-2.1399;.7462,-1.9694,-1.7234;-.8072,-4.6789,1.0393; oldchk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/water/CONF5/opt-b #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 penconazole CONF5 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 35 35 14 14 14 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 34.9688527 34.9688527 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 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 2 2 2 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 14.2400000 14.2400000 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 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 520 A 502 A 502 802 520 74 74 1566.4050243846 33 33 33 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 -0.0386629396 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.396629 0.000000 3.695415 6.631458 0.000000 3.705462 7.540920 1.361792 0.000000 4.042370 6.431047 2.195157 2.261154 0.000000 3.167518 6.091485 2.491927 3.253458 4.345219 0.000000 4.399180 6.854943 3.828202 4.564309 5.826867 1.539514 0.000000 4.036275 6.733865 1.460447 2.463812 3.611882 1.543087 2.522064 0.000000 2.764389 4.573280 2.974835 3.909612 4.212232 1.519572 2.555689 2.509864 0.000000 4.492537 6.851623 5.048186 5.654710 6.855491 2.566294 1.531021 3.909377 3.087859 0.000000 1.769522 4.012379 3.467281 4.100492 4.043136 2.574861 3.737525 3.512100 1.398641 3.936888 0.000000 4.036273 4.017208 3.760381 4.930748 4.885207 2.528678 3.056453 3.163121 1.402244 3.587640 2.379379 0.000000 5.997694 7.997901 6.342690 6.954858 8.269040 3.925918 2.542857 5.061503 4.514860 1.529467 5.429898 4.753047 0.000000 2.692613 2.720821 4.518558 5.209061 4.604450 3.862782 4.900302 4.685332 2.452054 4.958111 1.394412 2.776652 6.362015 0.000000 4.541309 2.732850 4.744833 5.890497 5.366435 3.826069 4.388675 4.418442 2.449061 4.677636 2.773427 1.388815 5.781955 2.422595 0.000000 3.886780 5.900056 1.343172 2.207779 1.328762 3.346290 4.749334 2.523482 3.219299 5.872394 3.425103 3.740905 7.227604 4.108030 4.373482 0.000000 3.988675 1.763914 5.047323 5.990520 5.225674 4.327706 5.140140 5.032309 2.809377 5.249413 2.387539 2.388497 6.495315 1.386692 1.390681 4.519845 0.000000 3.884071 7.379748 2.095982 1.321579 1.361816 4.220464 5.658290 3.497162 4.487174 6.671578 4.354728 5.432028 8.054261 5.201424 6.141772 2.099200 6.023730 0.000000 2.590899 6.554282 2.683939 2.974451 4.365815 1.090793 2.136447 2.136105 2.138191 2.777536 2.663446 3.410536 4.178191 4.054345 4.583938 3.643383 4.817342 3.962273 0.000000 5.159697 6.753069 4.154046 5.112106 6.134899 2.175582 1.095677 2.764705 2.837486 2.162686 4.180163 2.814476 2.778335 5.164754 4.112151 4.924942 5.113262 6.152778 3.051424 0.000000 4.966900 7.904174 4.015500 4.545276 6.143576 2.144463 1.095760 2.684919 3.474739 2.156127 4.591855 4.064505 2.759304 5.844759 5.427609 5.136347 6.170223 5.772243 2.440640 1.754084 0.000000 4.798357 6.551584 2.069034 3.296700 3.960810 2.183489 2.825115 1.090593 2.753544 4.264212 3.916824 2.889487 5.276145 4.885831 4.086167 2.700109 4.931684 4.148648 3.053007 2.625356 3.109513 0.000000 4.702200 7.807115 2.067872 2.603920 4.236213 2.174684 2.709567 1.089502 3.458067 4.140060 4.442018 4.139894 5.097840 5.690709 5.447383 3.317394 6.090405 3.830420 2.485571 3.031800 2.411774 1.770017 0.000000 4.037497 7.188872 5.122338 5.478969 6.825644 2.768483 2.154241 4.172212 3.381511 1.096394 3.922877 4.208699 2.162580 5.029322 5.256535 6.008389 5.586419 6.478119 2.531804 3.062051 2.506408 4.761879 4.325868 0.000000 4.299048 5.919301 5.255914 5.981847 6.845878 2.813442 2.159528 4.243552 2.748820 1.095332 3.460000 3.039125 2.158478 4.245969 3.902503 5.855312 4.413467 6.846175 3.145691 2.511064 3.060833 4.478321 4.715248 1.755413 0.000000 4.907153 4.862572 3.988196 5.239766 5.391984 2.706368 2.810655 3.094739 2.146295 3.551221 3.365824 1.083332 4.466496 3.859872 2.129856 4.127970 3.365328 5.888850 3.747342 2.204336 3.734341 2.548669 3.930770 4.369398 3.176406 0.000000 6.439789 8.929590 6.489182 6.970581 8.523371 4.230774 2.806361 5.179928 5.117335 2.178066 6.068769 5.483639 1.094986 7.131631 6.628581 7.518359 7.356349 8.161442 4.366256 3.138156 2.573910 5.471648 4.982570 2.524918 3.075806 5.130457 0.000000 6.603539 7.931883 6.588796 7.368429 8.532456 4.254713 2.805614 5.231104 4.714731 2.176600 5.773309 4.634900 1.095061 6.594112 5.603063 7.388439 6.499570 8.451644 4.746144 2.593735 3.115523 5.217813 5.319925 3.078165 2.520569 4.148269 1.768040 0.000000 6.362911 8.236197 7.207933 7.765142 9.033568 4.739163 3.497249 6.002671 5.150798 2.180516 5.875972 5.397459 1.093970 6.693395 6.268388 8.044447 6.851275 8.815675 4.870782 3.783385 3.766793 6.259519 6.087024 2.507689 2.500667 5.232041 1.768708 1.768406 0.000000 2.804662 2.864826 5.193726 5.685863 4.926590 4.730700 5.819985 5.543276 3.426846 5.770906 2.157018 3.857812 7.183758 1.081181 3.404342 4.702994 2.153247 5.494832 4.736880 6.175128 6.720388 5.835028 6.513993 5.691867 5.062140 4.941031 7.944165 7.498360 7.421585 0.000000 5.623358 2.880048 5.543776 6.767505 6.146602 4.681452 5.047921 5.143804 3.426094 5.342905 3.855647 2.153063 6.257099 3.403319 1.082235 5.112732 2.155549 7.011549 5.531620 4.565332 6.072393 4.620931 6.138159 6.048816 4.548191 2.458003 7.133261 5.900459 6.733997 4.299514 0.000000 4.353391 5.244721 2.129454 3.234454 2.154590 3.569533 4.837171 2.846516 3.123451 5.940785 3.451235 3.229138 7.243760 3.878809 3.672947 1.078213 3.962360 3.156271 4.117106 4.798281 5.372001 2.631233 3.775237 6.243575 5.783131 3.572976 7.643044 7.261756 8.057948 4.580090 4.270394 0.000000 4.368228 8.142298 3.136176 2.100535 2.152970 5.130786 6.546610 4.483918 5.425936 7.481955 5.140275 6.440477 8.863743 5.937270 7.106858 3.141168 6.866929 1.078835 4.715556 7.120122 6.588900 5.191558 4.692145 7.170585 7.688391 6.938097 8.919471 9.336944 9.582898 6.075044 8.001475 4.169663 0.000000 C13H15Cl2N3 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 0 269.06519999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2174,-.7075,2.2879;4.5302,-.2316,-.2336;-1.9414,-1.5285,-.8759;-2.7553,-2.1621,.0133;-1.0079,-3.4865,-.5393;-1.4697,.8198,-.1884;-1.8423,2.2802,-.5025;-2.1305,-.1212,-1.2175;.0298,.577,-.1474;-1.3044,3.2793,.5253;.6801,-.1014,.8885;.8321,.9871,-1.2218;-1.738,4.7148,.2241;2.0516,-.3529,.8822;2.2003,.7531,-1.2681;-.904,-2.3262,-1.1784;2.7947,.0822,-.2048;-2.1558,-3.3285,.1763;-1.8933,.5776,.7871;-1.4896,2.553,-1.5033;-2.9356,2.3468,-.5321;-1.71,.0346,-2.2116;-3.2033,.0636,-1.2618;-1.6526,2.988,1.5233;-.2107,3.2248,.5506;.368,1.5019,-2.0545;-2.8292,4.8049,.2235;-1.3774,5.0351,-.759;-1.345,5.414,.968;2.5201,-.879,1.7024;2.7894,1.0832,-2.1138;-.1203,-2.0321,-1.8579;-2.5614,-4.0903,.8237; 0.3523098 0.2894027 0.2002175 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= 502 RedAO= T EigKep= 1.30D-06 NBF= 502 NBsUse= 500 1.00D-06 EigRej= 6.95D-07 NBFU= 500 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= 517 517 517 517 517 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1589.34457148736 -1589.34457148738 -0.000000000020 -1589.34457149 2 1.584201471708e+03 -6.873055253441e+03 2.133137673111e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830600328 LenY= 2830329408 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. PT506.400S 2021-07-27T19:11:43.000 -101.56263 -101.56039 -14.40378 -14.34473 -14.31424 -10.24974 -10.24825 -10.24049 -10.22305 -10.21713 -10.20202 -10.19840 -10.19196 -10.19023 -10.18841 -10.16382 -10.15842 -10.15019 -9.47720 -9.47534 -7.24169 -7.23977 -7.23211 -7.23174 -7.23025 -7.22981 -1.08711 -0.91716 -0.91068 -0.88033 -0.85501 -0.83617 -0.80983 -0.76618 -0.75488 -0.73477 -0.69350 -0.64194 -0.63398 -0.62395 -0.60571 -0.58917 -0.57425 -0.53590 -0.52181 -0.50165 -0.48877 -0.47285 -0.46326 -0.45837 -0.44437 -0.44168 -0.42725 -0.42689 -0.41810 -0.41000 -0.40525 -0.38775 -0.38168 -0.36927 -0.36416 -0.35274 -0.34470 -0.33619 -0.33058 -0.32843 -0.32702 -0.32453 -0.31621 -0.29785 -0.29597 -0.27588 -0.26562 -0.25234 -0.03639 -0.03112 -0.01072 -0.00759 0.00474 0.01298 0.01696 0.01870 0.02667 0.03081 0.03391 0.03880 0.04185 0.04328 0.04944 0.05558 0.05843 0.06312 0.06708 0.06943 0.07339 0.07847 0.08330 0.08607 0.08795 0.09774 0.10053 0.10200 0.10392 0.10971 0.11446 0.11854 0.12057 0.12264 0.13023 0.13242 0.13370 0.13994 0.14578 0.14827 0.15245 0.15549 0.16113 0.16316 0.16801 0.17071 0.17421 0.17541 0.18018 0.18218 0.18696 0.18911 0.19268 0.19631 0.19952 0.20213 0.20338 0.20638 0.20825 0.21522 0.21579 0.22297 0.22447 0.22825 0.23013 0.23369 0.23602 0.23938 0.24230 0.24355 0.24644 0.25105 0.25680 0.25795 0.26044 0.26171 0.26563 0.26821 0.27021 0.27302 0.28014 0.28306 0.28892 0.29413 0.29691 0.29894 0.30352 0.30937 0.31484 0.32015 0.32591 0.33147 0.33404 0.33679 0.33826 0.34594 0.35150 0.35607 0.36283 0.37109 0.37526 0.38239 0.40220 0.41787 0.42735 0.43185 0.43493 0.44463 0.44691 0.45953 0.47050 0.47705 0.48034 0.48511 0.49575 0.50209 0.51039 0.52474 0.52581 0.53749 0.54973 0.55690 0.56412 0.57382 0.57826 0.58708 0.59382 0.59951 0.60986 0.61489 0.61748 0.62302 0.63026 0.63700 0.64283 0.64694 0.65488 0.65932 0.66344 0.67124 0.67605 0.68172 0.68658 0.69500 0.70454 0.70861 0.71126 0.71825 0.72394 0.73175 0.73984 0.74296 0.75087 0.75781 0.76266 0.76663 0.77721 0.78590 0.79046 0.79968 0.80116 0.81537 0.82413 0.83482 0.84663 0.85298 0.86053 0.86200 0.86628 0.87342 0.87531 0.88159 0.88537 0.89003 0.89819 0.90662 0.91359 0.92677 0.93504 0.94336 0.95272 0.95763 0.96019 0.96526 0.98151 0.98615 0.99963 1.00962 1.01339 1.02220 1.02625 1.03827 1.05466 1.06075 1.08071 1.08772 1.09613 1.11276 1.12410 1.13364 1.14235 1.16826 1.17234 1.17765 1.20379 1.21404 1.22839 1.23767 1.25574 1.26422 1.27077 1.28686 1.29615 1.31917 1.33013 1.33234 1.34092 1.35363 1.37124 1.37703 1.39846 1.43025 1.47011 1.47980 1.48516 1.49677 1.52054 1.52752 1.53490 1.55078 1.55708 1.56048 1.56800 1.57343 1.59188 1.60392 1.61099 1.62200 1.62546 1.63421 1.64552 1.65654 1.67215 1.67677 1.68178 1.69126 1.70801 1.72106 1.73303 1.73834 1.74035 1.74233 1.74754 1.75255 1.77816 1.78358 1.80342 1.81425 1.82153 1.82989 1.84596 1.86154 1.87684 1.88120 1.89287 1.90502 1.92312 1.92909 1.93921 1.95523 1.96386 1.97338 1.99367 2.00875 2.01201 2.02732 2.04370 2.05720 2.09573 2.10886 2.11617 2.12516 2.14274 2.16826 2.18810 2.19786 2.21836 2.23922 2.25217 2.26002 2.27373 2.28581 2.29734 2.30080 2.30784 2.32496 2.34258 2.34775 2.35281 2.37626 2.38638 2.39759 2.40666 2.41604 2.44094 2.44620 2.46541 2.47523 2.48420 2.52156 2.52549 2.52811 2.53953 2.55354 2.56753 2.57383 2.57964 2.59595 2.60497 2.60931 2.62509 2.63737 2.64348 2.65875 2.67240 2.67908 2.69081 2.70322 2.71107 2.72482 2.72737 2.74432 2.75906 2.76127 2.77791 2.78390 2.80745 2.81315 2.82156 2.83731 2.84758 2.85648 2.86098 2.88407 2.89098 2.90465 2.91897 2.93992 2.95227 2.96302 2.96987 2.98512 3.00578 3.01683 3.05630 3.07849 3.10555 3.12087 3.12789 3.14074 3.16719 3.18332 3.22286 3.25208 3.27234 3.36759 3.40393 3.45928 3.51069 3.52887 3.55928 3.57345 3.64507 3.67168 3.68467 3.78914 3.79517 3.80178 3.82083 3.83593 3.84667 3.85587 3.88446 3.88653 3.95543 3.99408 4.05328 4.08210 4.13571 4.15427 4.17749 4.27847 4.32494 4.40493 4.46237 4.63949 4.80991 4.82771 5.08596 5.43774 9.77315 9.83478 23.51576 23.85688 23.87774 23.89092 23.91122 23.93879 23.95095 23.95515 23.95794 23.98566 24.04803 24.07324 24.15864 25.84240 26.05528 26.10849 26.33746 26.61467 26.86552 35.47729 35.53774 35.67289 215.76533 215.83953 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl Cl N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.163848 0.372174 0.215257 -0.216631 -0.239252 0.193708 -0.680267 -0.731074 1.157881 -0.207784 -0.485266 -0.597038 -0.735025 -0.154227 -0.841330 -0.224273 0.458672 -0.063317 0.177114 0.163219 0.157333 0.219173 0.203412 0.150822 0.151699 0.181344 0.145748 0.145590 0.148547 0.198952 0.186915 0.205680 0.178395 -0.00000 -1.0707 5.7765 -3.9091 7.0566 -131.2045 -135.7488 -114.5968 -5.1290 2.0643 -5.9020 -4.0211 -8.5654 12.5866 -5.1290 2.0643 -5.9020 -12.1747 48.8638 -16.7888 -0.4554 13.9980 -2.5846 4.4525 0.8312 18.8656 0.7608 -3850.0623 -3536.8305 -924.4881 -68.7168 19.0790 54.0890 -105.9074 -10.1710 -24.7620 -1141.0906 -733.0730 -684.1132 -35.0442 -43.4010 9.4474 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES09 PAULAPLA 2021-07-27T00:00:00.000 0 Wavefunction penconazole CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1589.3445715 RMSD=4.156e-10 Dipole=-1.2132901,1.8030255,-1.7276665 Quadrupole=-1.0636936,-8.9953918,10.0590855,-0.9320865,2.6151942,-2.3144344 PG=C01 [X(C13H15Cl2N3)] 0 -0.1312490284 -0.5508228999 2.2978003076 0 4.1579020962 1.6716696929 -0.107883095 0 -1.1784853589 -2.1963889916 -0.8409092649 0 -1.7174247747 -3.0520962468 0.0711148042 0 0.4470712485 -3.5764920901 -0.3197610314 0 -1.7430266387 0.1764121123 -0.3302167948 0 -2.6564718899 1.3343205784 -0.7717715763 0 -1.9013413348 -1.0133440663 -1.3000276229 0 -0.2795506035 0.5714931594 -0.2241554672 0 -2.6337087707 2.5266514006 0.1883612424 0 0.5260159207 0.2830383701 0.8822138345 0 0.3507803898 1.2077526626 -1.3031104586 0 -3.5934559352 3.6377185053 -0.2402248958 0 1.8792042018 0.6149458001 0.937937161 0 1.6962266751 1.5518076717 -1.2886687654 0 0.1096540565 -2.5165492786 -1.0465893132 0 2.4460949199 1.248979817 -0.1573033276 0 -0.7071984279 -3.8587881374 0.3454550286 0 -2.0902066002 -0.1580847462 0.6482552271 0 -2.3848575864 1.6660903593 -1.7800687147 0 -3.6787432228 0.94573569 -0.8399837537 0 -1.5208293714 -0.7599636601 -2.2901797571 0 -2.9519835107 -1.2867665355 -1.3917158463 0 -2.8935638916 2.1797031513 1.1954269607 0 -1.6157782255 2.9261743828 0.2512236877 0 -0.2308962993 1.435798578 -2.1881282617 0 -4.6251772011 3.2732287676 -0.2813691597 0 -3.3350881266 4.0170159323 -1.2344775628 0 -3.5639486874 4.4804400148 0.4567113748 0 2.470229451 0.3776574087 1.8116274298 0 2.1507383129 2.0418217399 -2.1398663005 0 0.7461806018 -1.9694132689 -1.7233599649 0 -0.8071631682 -4.678855821 1.0392709514 Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C13H15Cl2N3)] 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 0 269.06519999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1312,-.5508,2.2978;4.1579,1.6717,-.1079;-1.1785,-2.1964,-.8409;-1.7174,-3.0521,.0711;.4471,-3.5765,-.3198;-1.743,.1764,-.3302;-2.6565,1.3343,-.7718;-1.9013,-1.0133,-1.3;-.2796,.5715,-.2242;-2.6337,2.5267,.1884;.526,.283,.8822;.3508,1.2078,-1.3031;-3.5935,3.6377,-.2402;1.8792,.6149,.9379;1.6962,1.5518,-1.2887;.1097,-2.5165,-1.0466;2.4461,1.249,-.1573;-.7072,-3.8588,.3455;-2.0902,-.1581,.6483;-2.3849,1.6661,-1.7801;-3.6787,.9457,-.84;-1.5208,-.76,-2.2902;-2.952,-1.2868,-1.3917;-2.8936,2.1797,1.1954;-1.6158,2.9262,.2512;-.2309,1.4358,-2.1881;-4.6252,3.2732,-.2814;-3.3351,4.017,-1.2345;-3.5639,4.4804,.4567;2.4702,.3777,1.8116;2.1507,2.0418,-2.1399;.7462,-1.9694,-1.7234;-.8072,-4.6789,1.0393; oldchk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/water/CONF5/opt-b #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 penconazole CONF5 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 35 35 14 14 14 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 34.9688527 34.9688527 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 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 2 2 2 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 14.2400000 14.2400000 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 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 520 A 502 A 502 802 520 74 74 1566.4050243846 33 33 33 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 -0.0386629396 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.396629 0.000000 3.695415 6.631458 0.000000 3.705462 7.540920 1.361792 0.000000 4.042370 6.431047 2.195157 2.261154 0.000000 3.167518 6.091485 2.491927 3.253458 4.345219 0.000000 4.399180 6.854943 3.828202 4.564309 5.826867 1.539514 0.000000 4.036275 6.733865 1.460447 2.463812 3.611882 1.543087 2.522064 0.000000 2.764389 4.573280 2.974835 3.909612 4.212232 1.519572 2.555689 2.509864 0.000000 4.492537 6.851623 5.048186 5.654710 6.855491 2.566294 1.531021 3.909377 3.087859 0.000000 1.769522 4.012379 3.467281 4.100492 4.043136 2.574861 3.737525 3.512100 1.398641 3.936888 0.000000 4.036273 4.017208 3.760381 4.930748 4.885207 2.528678 3.056453 3.163121 1.402244 3.587640 2.379379 0.000000 5.997694 7.997901 6.342690 6.954858 8.269040 3.925918 2.542857 5.061503 4.514860 1.529467 5.429898 4.753047 0.000000 2.692613 2.720821 4.518558 5.209061 4.604450 3.862782 4.900302 4.685332 2.452054 4.958111 1.394412 2.776652 6.362015 0.000000 4.541309 2.732850 4.744833 5.890497 5.366435 3.826069 4.388675 4.418442 2.449061 4.677636 2.773427 1.388815 5.781955 2.422595 0.000000 3.886780 5.900056 1.343172 2.207779 1.328762 3.346290 4.749334 2.523482 3.219299 5.872394 3.425103 3.740905 7.227604 4.108030 4.373482 0.000000 3.988675 1.763914 5.047323 5.990520 5.225674 4.327706 5.140140 5.032309 2.809377 5.249413 2.387539 2.388497 6.495315 1.386692 1.390681 4.519845 0.000000 3.884071 7.379748 2.095982 1.321579 1.361816 4.220464 5.658290 3.497162 4.487174 6.671578 4.354728 5.432028 8.054261 5.201424 6.141772 2.099200 6.023730 0.000000 2.590899 6.554282 2.683939 2.974451 4.365815 1.090793 2.136447 2.136105 2.138191 2.777536 2.663446 3.410536 4.178191 4.054345 4.583938 3.643383 4.817342 3.962273 0.000000 5.159697 6.753069 4.154046 5.112106 6.134899 2.175582 1.095677 2.764705 2.837486 2.162686 4.180163 2.814476 2.778335 5.164754 4.112151 4.924942 5.113262 6.152778 3.051424 0.000000 4.966900 7.904174 4.015500 4.545276 6.143576 2.144463 1.095760 2.684919 3.474739 2.156127 4.591855 4.064505 2.759304 5.844759 5.427609 5.136347 6.170223 5.772243 2.440640 1.754084 0.000000 4.798357 6.551584 2.069034 3.296700 3.960810 2.183489 2.825115 1.090593 2.753544 4.264212 3.916824 2.889487 5.276145 4.885831 4.086167 2.700109 4.931684 4.148648 3.053007 2.625356 3.109513 0.000000 4.702200 7.807115 2.067872 2.603920 4.236213 2.174684 2.709567 1.089502 3.458067 4.140060 4.442018 4.139894 5.097840 5.690709 5.447383 3.317394 6.090405 3.830420 2.485571 3.031800 2.411774 1.770017 0.000000 4.037497 7.188872 5.122338 5.478969 6.825644 2.768483 2.154241 4.172212 3.381511 1.096394 3.922877 4.208699 2.162580 5.029322 5.256535 6.008389 5.586419 6.478119 2.531804 3.062051 2.506408 4.761879 4.325868 0.000000 4.299048 5.919301 5.255914 5.981847 6.845878 2.813442 2.159528 4.243552 2.748820 1.095332 3.460000 3.039125 2.158478 4.245969 3.902503 5.855312 4.413467 6.846175 3.145691 2.511064 3.060833 4.478321 4.715248 1.755413 0.000000 4.907153 4.862572 3.988196 5.239766 5.391984 2.706368 2.810655 3.094739 2.146295 3.551221 3.365824 1.083332 4.466496 3.859872 2.129856 4.127970 3.365328 5.888850 3.747342 2.204336 3.734341 2.548669 3.930770 4.369398 3.176406 0.000000 6.439789 8.929590 6.489182 6.970581 8.523371 4.230774 2.806361 5.179928 5.117335 2.178066 6.068769 5.483639 1.094986 7.131631 6.628581 7.518359 7.356349 8.161442 4.366256 3.138156 2.573910 5.471648 4.982570 2.524918 3.075806 5.130457 0.000000 6.603539 7.931883 6.588796 7.368429 8.532456 4.254713 2.805614 5.231104 4.714731 2.176600 5.773309 4.634900 1.095061 6.594112 5.603063 7.388439 6.499570 8.451644 4.746144 2.593735 3.115523 5.217813 5.319925 3.078165 2.520569 4.148269 1.768040 0.000000 6.362911 8.236197 7.207933 7.765142 9.033568 4.739163 3.497249 6.002671 5.150798 2.180516 5.875972 5.397459 1.093970 6.693395 6.268388 8.044447 6.851275 8.815675 4.870782 3.783385 3.766793 6.259519 6.087024 2.507689 2.500667 5.232041 1.768708 1.768406 0.000000 2.804662 2.864826 5.193726 5.685863 4.926590 4.730700 5.819985 5.543276 3.426846 5.770906 2.157018 3.857812 7.183758 1.081181 3.404342 4.702994 2.153247 5.494832 4.736880 6.175128 6.720388 5.835028 6.513993 5.691867 5.062140 4.941031 7.944165 7.498360 7.421585 0.000000 5.623358 2.880048 5.543776 6.767505 6.146602 4.681452 5.047921 5.143804 3.426094 5.342905 3.855647 2.153063 6.257099 3.403319 1.082235 5.112732 2.155549 7.011549 5.531620 4.565332 6.072393 4.620931 6.138159 6.048816 4.548191 2.458003 7.133261 5.900459 6.733997 4.299514 0.000000 4.353391 5.244721 2.129454 3.234454 2.154590 3.569533 4.837171 2.846516 3.123451 5.940785 3.451235 3.229138 7.243760 3.878809 3.672947 1.078213 3.962360 3.156271 4.117106 4.798281 5.372001 2.631233 3.775237 6.243575 5.783131 3.572976 7.643044 7.261756 8.057948 4.580090 4.270394 0.000000 4.368228 8.142298 3.136176 2.100535 2.152970 5.130786 6.546610 4.483918 5.425936 7.481955 5.140275 6.440477 8.863743 5.937270 7.106858 3.141168 6.866929 1.078835 4.715556 7.120122 6.588900 5.191558 4.692145 7.170585 7.688391 6.938097 8.919471 9.336944 9.582898 6.075044 8.001475 4.169663 0.000000 C13H15Cl2N3 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 0 269.06519999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2174,-.7075,2.2879;4.5302,-.2316,-.2336;-1.9414,-1.5285,-.8759;-2.7553,-2.1621,.0133;-1.0079,-3.4865,-.5393;-1.4697,.8198,-.1884;-1.8423,2.2802,-.5025;-2.1305,-.1212,-1.2175;.0298,.577,-.1474;-1.3044,3.2793,.5253;.6801,-.1014,.8885;.8321,.9871,-1.2218;-1.738,4.7148,.2241;2.0516,-.3529,.8822;2.2003,.7531,-1.2681;-.904,-2.3262,-1.1784;2.7947,.0822,-.2048;-2.1558,-3.3285,.1763;-1.8933,.5776,.7871;-1.4896,2.553,-1.5033;-2.9356,2.3468,-.5321;-1.71,.0346,-2.2116;-3.2033,.0636,-1.2618;-1.6526,2.988,1.5233;-.2107,3.2248,.5506;.368,1.5019,-2.0545;-2.8292,4.8049,.2235;-1.3774,5.0351,-.759;-1.345,5.414,.968;2.5201,-.879,1.7024;2.7894,1.0832,-2.1138;-.1203,-2.0321,-1.8579;-2.5614,-4.0903,.8237; 0.3523098 0.2894027 0.2002175 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= 502 RedAO= T EigKep= 1.30D-06 NBF= 502 NBsUse= 500 1.00D-06 EigRej= 6.95D-07 NBFU= 500 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= 517 517 517 517 517 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1589.34457148736 -1589.34457149 1 1.584201471644e+03 -6.873055253637e+03 2.133137673371e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830600328 LenY= 2830329408 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 4.9623 249.85 0.0149 0.000 73 75 0.16318 73 76 0.33408 74 75 0.55514 74 76 -0.19877 -1589.16220886 2 Singlet-A 5.4882 225.91 0.1021 0.000 73 75 -0.35855 74 75 0.25972 74 76 0.53759 3 Singlet-A 5.6216 220.55 0.0005 0.000 74 77 0.55020 74 78 0.42130 4 Singlet-A 5.8095 213.42 0.0305 0.000 72 75 0.59862 73 75 -0.31347 74 76 -0.18194 5 Singlet-A 5.8924 210.41 0.1765 0.000 72 76 -0.35195 73 76 0.42029 74 75 -0.16550 74 77 0.23826 74 78 -0.31141 6 Singlet-A 5.9459 208.52 0.0057 0.000 72 75 0.12065 72 76 -0.40683 73 76 0.14527 74 77 -0.31838 74 78 0.41542 7 Singlet-A 5.9612 207.98 0.0012 0.000 72 76 -0.10277 72 77 0.10530 73 77 0.52514 73 78 0.40783 8 Singlet-A 6.0881 203.65 0.2569 0.000 72 75 0.33545 72 76 0.10670 73 75 0.45528 74 76 0.33886 9 Singlet-A 6.1749 200.79 0.4802 0.000 70 75 0.15198 72 76 0.40759 73 76 0.38990 74 75 -0.26421 74 77 -0.14210 74 78 0.14707 10 Singlet-A 6.2633 197.95 0.0078 0.000 74 78 -0.11652 74 79 0.67272 PT14737.700S 2021-07-27T19:27:09.000 -101.56263 -101.56039 -14.40378 -14.34473 -14.31424 -10.24974 -10.24825 -10.24049 -10.22305 -10.21713 -10.20202 -10.19840 -10.19196 -10.19023 -10.18841 -10.16382 -10.15842 -10.15019 -9.47720 -9.47534 -7.24169 -7.23977 -7.23211 -7.23174 -7.23025 -7.22981 -1.08711 -0.91716 -0.91068 -0.88033 -0.85501 -0.83617 -0.80983 -0.76618 -0.75488 -0.73477 -0.69350 -0.64194 -0.63398 -0.62395 -0.60571 -0.58917 -0.57425 -0.53590 -0.52181 -0.50165 -0.48877 -0.47285 -0.46326 -0.45837 -0.44437 -0.44168 -0.42725 -0.42689 -0.41810 -0.41000 -0.40525 -0.38775 -0.38168 -0.36927 -0.36416 -0.35274 -0.34470 -0.33619 -0.33058 -0.32843 -0.32702 -0.32453 -0.31621 -0.29785 -0.29597 -0.27588 -0.26562 -0.25234 -0.03639 -0.03112 -0.01072 -0.00759 0.00474 0.01298 0.01696 0.01870 0.02667 0.03081 0.03391 0.03880 0.04185 0.04328 0.04944 0.05558 0.05843 0.06312 0.06708 0.06943 0.07339 0.07847 0.08330 0.08607 0.08795 0.09774 0.10053 0.10200 0.10392 0.10971 0.11446 0.11854 0.12057 0.12264 0.13023 0.13242 0.13370 0.13994 0.14578 0.14827 0.15245 0.15549 0.16113 0.16316 0.16801 0.17071 0.17421 0.17541 0.18018 0.18218 0.18696 0.18911 0.19268 0.19631 0.19952 0.20213 0.20338 0.20638 0.20825 0.21522 0.21579 0.22297 0.22447 0.22825 0.23013 0.23369 0.23602 0.23938 0.24230 0.24355 0.24644 0.25105 0.25680 0.25795 0.26044 0.26171 0.26563 0.26821 0.27021 0.27302 0.28014 0.28306 0.28892 0.29413 0.29691 0.29894 0.30352 0.30937 0.31484 0.32015 0.32591 0.33147 0.33404 0.33679 0.33826 0.34594 0.35150 0.35607 0.36283 0.37109 0.37526 0.38239 0.40220 0.41787 0.42735 0.43185 0.43493 0.44463 0.44691 0.45953 0.47050 0.47705 0.48034 0.48511 0.49575 0.50209 0.51039 0.52474 0.52581 0.53749 0.54973 0.55690 0.56412 0.57382 0.57826 0.58708 0.59382 0.59951 0.60986 0.61489 0.61748 0.62302 0.63026 0.63700 0.64283 0.64694 0.65488 0.65932 0.66344 0.67124 0.67605 0.68172 0.68658 0.69500 0.70454 0.70861 0.71126 0.71825 0.72394 0.73175 0.73984 0.74296 0.75087 0.75781 0.76266 0.76663 0.77721 0.78590 0.79046 0.79968 0.80116 0.81537 0.82413 0.83482 0.84663 0.85298 0.86053 0.86200 0.86628 0.87342 0.87531 0.88159 0.88537 0.89003 0.89819 0.90662 0.91359 0.92677 0.93504 0.94336 0.95272 0.95763 0.96019 0.96526 0.98151 0.98615 0.99963 1.00962 1.01339 1.02220 1.02625 1.03827 1.05466 1.06075 1.08071 1.08772 1.09613 1.11276 1.12410 1.13364 1.14235 1.16826 1.17234 1.17765 1.20379 1.21404 1.22839 1.23767 1.25574 1.26422 1.27077 1.28686 1.29615 1.31917 1.33013 1.33234 1.34092 1.35363 1.37124 1.37703 1.39846 1.43025 1.47011 1.47980 1.48516 1.49677 1.52054 1.52752 1.53490 1.55078 1.55708 1.56048 1.56800 1.57343 1.59188 1.60392 1.61099 1.62200 1.62546 1.63421 1.64552 1.65654 1.67215 1.67677 1.68178 1.69126 1.70801 1.72106 1.73303 1.73834 1.74035 1.74233 1.74754 1.75255 1.77816 1.78358 1.80342 1.81425 1.82153 1.82989 1.84596 1.86154 1.87684 1.88120 1.89287 1.90502 1.92312 1.92909 1.93921 1.95523 1.96386 1.97338 1.99367 2.00875 2.01201 2.02732 2.04370 2.05720 2.09573 2.10886 2.11617 2.12516 2.14274 2.16826 2.18810 2.19786 2.21836 2.23922 2.25217 2.26002 2.27373 2.28581 2.29734 2.30080 2.30784 2.32496 2.34258 2.34775 2.35281 2.37626 2.38638 2.39759 2.40666 2.41604 2.44094 2.44620 2.46541 2.47523 2.48420 2.52156 2.52549 2.52811 2.53953 2.55354 2.56753 2.57383 2.57964 2.59595 2.60497 2.60931 2.62509 2.63737 2.64348 2.65875 2.67240 2.67908 2.69081 2.70322 2.71107 2.72482 2.72737 2.74432 2.75906 2.76127 2.77791 2.78390 2.80745 2.81315 2.82156 2.83731 2.84758 2.85648 2.86098 2.88407 2.89098 2.90465 2.91897 2.93992 2.95227 2.96302 2.96987 2.98512 3.00578 3.01683 3.05630 3.07849 3.10555 3.12087 3.12789 3.14074 3.16719 3.18332 3.22286 3.25208 3.27234 3.36759 3.40393 3.45928 3.51069 3.52887 3.55928 3.57345 3.64507 3.67168 3.68467 3.78914 3.79517 3.80178 3.82083 3.83593 3.84667 3.85587 3.88446 3.88653 3.95543 3.99408 4.05328 4.08210 4.13571 4.15427 4.17749 4.27847 4.32494 4.40493 4.46237 4.63949 4.80991 4.82771 5.08596 5.43774 9.77315 9.83478 23.51576 23.85688 23.87774 23.89092 23.91122 23.93879 23.95095 23.95515 23.95794 23.98566 24.04803 24.07324 24.15864 25.84240 26.05528 26.10849 26.33746 26.61467 26.86552 35.47729 35.53774 35.67289 215.76533 215.83953 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl Cl N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.163848 0.372174 0.215257 -0.216631 -0.239252 0.193708 -0.680267 -0.731073 1.157881 -0.207784 -0.485266 -0.597038 -0.735025 -0.154227 -0.841330 -0.224273 0.458672 -0.063317 0.177114 0.163219 0.157333 0.219173 0.203412 0.150822 0.151699 0.181344 0.145748 0.145590 0.148547 0.198952 0.186915 0.205680 0.178395 -0.00000 -1.0707 5.7765 -3.9091 7.0566 -131.2045 -135.7488 -114.5968 -5.1290 2.0643 -5.9020 -4.0211 -8.5654 12.5866 -5.1290 2.0643 -5.9020 -12.1747 48.8638 -16.7888 -0.4554 13.9980 -2.5846 4.4525 0.8312 18.8656 0.7608 -3850.0623 -3536.8305 -924.4881 -68.7168 19.0790 54.0890 -105.9074 -10.1710 -24.7620 -1141.0906 -733.0730 -684.1132 -35.0442 -43.4010 9.4474 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES09 PAULAPLA 2021-07-27T00:00:00.000 0 Electronic spectrum penconazole CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1589.3445715 RMSD=1.972e-09 PG=C01 [X(C13H15Cl2N3)] 0 -0.1312490284 -0.5508228999 2.2978003076 0 4.1579020962 1.6716696929 -0.107883095 0 -1.1784853589 -2.1963889916 -0.8409092649 0 -1.7174247747 -3.0520962468 0.0711148042 0 0.4470712485 -3.5764920901 -0.3197610314 0 -1.7430266387 0.1764121123 -0.3302167948 0 -2.6564718899 1.3343205784 -0.7717715763 0 -1.9013413348 -1.0133440663 -1.3000276229 0 -0.2795506035 0.5714931594 -0.2241554672 0 -2.6337087707 2.5266514006 0.1883612424 0 0.5260159207 0.2830383701 0.8822138345 0 0.3507803898 1.2077526626 -1.3031104586 0 -3.5934559352 3.6377185053 -0.2402248958 0 1.8792042018 0.6149458001 0.937937161 0 1.6962266751 1.5518076717 -1.2886687654 0 0.1096540565 -2.5165492786 -1.0465893132 0 2.4460949199 1.248979817 -0.1573033276 0 -0.7071984279 -3.8587881374 0.3454550286 0 -2.0902066002 -0.1580847462 0.6482552271 0 -2.3848575864 1.6660903593 -1.7800687147 0 -3.6787432228 0.94573569 -0.8399837537 0 -1.5208293714 -0.7599636601 -2.2901797571 0 -2.9519835107 -1.2867665355 -1.3917158463 0 -2.8935638916 2.1797031513 1.1954269607 0 -1.6157782255 2.9261743828 0.2512236877 0 -0.2308962993 1.435798578 -2.1881282617 0 -4.6251772011 3.2732287676 -0.2813691597 0 -3.3350881266 4.0170159323 -1.2344775628 0 -3.5639486874 4.4804400148 0.4567113748 0 2.470229451 0.3776574087 1.8116274298 0 2.1507383129 2.0418217399 -2.1398663005 0 0.7461806018 -1.9694132689 -1.7233599649 0 -0.8071631682 -4.678855821 1.0392709514 Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C13H15Cl2N3)] 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 0 269.06519999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1312,-.5508,2.2978;4.1579,1.6717,-.1079;-1.1785,-2.1964,-.8409;-1.7174,-3.0521,.0711;.4471,-3.5765,-.3198;-1.743,.1764,-.3302;-2.6565,1.3343,-.7718;-1.9013,-1.0133,-1.3;-.2796,.5715,-.2242;-2.6337,2.5267,.1884;.526,.283,.8822;.3508,1.2078,-1.3031;-3.5935,3.6377,-.2402;1.8792,.6149,.9379;1.6962,1.5518,-1.2887;.1097,-2.5165,-1.0466;2.4461,1.249,-.1573;-.7072,-3.8588,.3455;-2.0902,-.1581,.6483;-2.3849,1.6661,-1.7801;-3.6787,.9457,-.84;-1.5208,-.76,-2.2902;-2.952,-1.2868,-1.3917;-2.8936,2.1797,1.1954;-1.6158,2.9262,.2512;-.2309,1.4358,-2.1881;-4.6252,3.2732,-.2814;-3.3351,4.017,-1.2345;-3.5639,4.4804,.4567;2.4702,.3777,1.8116;2.1507,2.0418,-2.1399;.7462,-1.9694,-1.7234;-.8072,-4.6789,1.0393; oldchk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/water/CONF5/opt-b #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 penconazole CONF5 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 35 35 14 14 14 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 34.9688527 34.9688527 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 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 2 2 2 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 14.2400000 14.2400000 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 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 961 A 853 A 853 1243 961 74 74 1566.4050243846 33 33 33 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 -0.0386629396 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.396629 0.000000 3.695415 6.631458 0.000000 3.705462 7.540920 1.361792 0.000000 4.042370 6.431047 2.195157 2.261154 0.000000 3.167518 6.091485 2.491927 3.253458 4.345219 0.000000 4.399180 6.854943 3.828202 4.564309 5.826867 1.539514 0.000000 4.036275 6.733865 1.460447 2.463812 3.611882 1.543087 2.522064 0.000000 2.764389 4.573280 2.974835 3.909612 4.212232 1.519572 2.555689 2.509864 0.000000 4.492537 6.851623 5.048186 5.654710 6.855491 2.566294 1.531021 3.909377 3.087859 0.000000 1.769522 4.012379 3.467281 4.100492 4.043136 2.574861 3.737525 3.512100 1.398641 3.936888 0.000000 4.036273 4.017208 3.760381 4.930748 4.885207 2.528678 3.056453 3.163121 1.402244 3.587640 2.379379 0.000000 5.997694 7.997901 6.342690 6.954858 8.269040 3.925918 2.542857 5.061503 4.514860 1.529467 5.429898 4.753047 0.000000 2.692613 2.720821 4.518558 5.209061 4.604450 3.862782 4.900302 4.685332 2.452054 4.958111 1.394412 2.776652 6.362015 0.000000 4.541309 2.732850 4.744833 5.890497 5.366435 3.826069 4.388675 4.418442 2.449061 4.677636 2.773427 1.388815 5.781955 2.422595 0.000000 3.886780 5.900056 1.343172 2.207779 1.328762 3.346290 4.749334 2.523482 3.219299 5.872394 3.425103 3.740905 7.227604 4.108030 4.373482 0.000000 3.988675 1.763914 5.047323 5.990520 5.225674 4.327706 5.140140 5.032309 2.809377 5.249413 2.387539 2.388497 6.495315 1.386692 1.390681 4.519845 0.000000 3.884071 7.379748 2.095982 1.321579 1.361816 4.220464 5.658290 3.497162 4.487174 6.671578 4.354728 5.432028 8.054261 5.201424 6.141772 2.099200 6.023730 0.000000 2.590899 6.554282 2.683939 2.974451 4.365815 1.090793 2.136447 2.136105 2.138191 2.777536 2.663446 3.410536 4.178191 4.054345 4.583938 3.643383 4.817342 3.962273 0.000000 5.159697 6.753069 4.154046 5.112106 6.134899 2.175582 1.095677 2.764705 2.837486 2.162686 4.180163 2.814476 2.778335 5.164754 4.112151 4.924942 5.113262 6.152778 3.051424 0.000000 4.966900 7.904174 4.015500 4.545276 6.143576 2.144463 1.095760 2.684919 3.474739 2.156127 4.591855 4.064505 2.759304 5.844759 5.427609 5.136347 6.170223 5.772243 2.440640 1.754084 0.000000 4.798357 6.551584 2.069034 3.296700 3.960810 2.183489 2.825115 1.090593 2.753544 4.264212 3.916824 2.889487 5.276145 4.885831 4.086167 2.700109 4.931684 4.148648 3.053007 2.625356 3.109513 0.000000 4.702200 7.807115 2.067872 2.603920 4.236213 2.174684 2.709567 1.089502 3.458067 4.140060 4.442018 4.139894 5.097840 5.690709 5.447383 3.317394 6.090405 3.830420 2.485571 3.031800 2.411774 1.770017 0.000000 4.037497 7.188872 5.122338 5.478969 6.825644 2.768483 2.154241 4.172212 3.381511 1.096394 3.922877 4.208699 2.162580 5.029322 5.256535 6.008389 5.586419 6.478119 2.531804 3.062051 2.506408 4.761879 4.325868 0.000000 4.299048 5.919301 5.255914 5.981847 6.845878 2.813442 2.159528 4.243552 2.748820 1.095332 3.460000 3.039125 2.158478 4.245969 3.902503 5.855312 4.413467 6.846175 3.145691 2.511064 3.060833 4.478321 4.715248 1.755413 0.000000 4.907153 4.862572 3.988196 5.239766 5.391984 2.706368 2.810655 3.094739 2.146295 3.551221 3.365824 1.083332 4.466496 3.859872 2.129856 4.127970 3.365328 5.888850 3.747342 2.204336 3.734341 2.548669 3.930770 4.369398 3.176406 0.000000 6.439789 8.929590 6.489182 6.970581 8.523371 4.230774 2.806361 5.179928 5.117335 2.178066 6.068769 5.483639 1.094986 7.131631 6.628581 7.518359 7.356349 8.161442 4.366256 3.138156 2.573910 5.471648 4.982570 2.524918 3.075806 5.130457 0.000000 6.603539 7.931883 6.588796 7.368429 8.532456 4.254713 2.805614 5.231104 4.714731 2.176600 5.773309 4.634900 1.095061 6.594112 5.603063 7.388439 6.499570 8.451644 4.746144 2.593735 3.115523 5.217813 5.319925 3.078165 2.520569 4.148269 1.768040 0.000000 6.362911 8.236197 7.207933 7.765142 9.033568 4.739163 3.497249 6.002671 5.150798 2.180516 5.875972 5.397459 1.093970 6.693395 6.268388 8.044447 6.851275 8.815675 4.870782 3.783385 3.766793 6.259519 6.087024 2.507689 2.500667 5.232041 1.768708 1.768406 0.000000 2.804662 2.864826 5.193726 5.685863 4.926590 4.730700 5.819985 5.543276 3.426846 5.770906 2.157018 3.857812 7.183758 1.081181 3.404342 4.702994 2.153247 5.494832 4.736880 6.175128 6.720388 5.835028 6.513993 5.691867 5.062140 4.941031 7.944165 7.498360 7.421585 0.000000 5.623358 2.880048 5.543776 6.767505 6.146602 4.681452 5.047921 5.143804 3.426094 5.342905 3.855647 2.153063 6.257099 3.403319 1.082235 5.112732 2.155549 7.011549 5.531620 4.565332 6.072393 4.620931 6.138159 6.048816 4.548191 2.458003 7.133261 5.900459 6.733997 4.299514 0.000000 4.353391 5.244721 2.129454 3.234454 2.154590 3.569533 4.837171 2.846516 3.123451 5.940785 3.451235 3.229138 7.243760 3.878809 3.672947 1.078213 3.962360 3.156271 4.117106 4.798281 5.372001 2.631233 3.775237 6.243575 5.783131 3.572976 7.643044 7.261756 8.057948 4.580090 4.270394 0.000000 4.368228 8.142298 3.136176 2.100535 2.152970 5.130786 6.546610 4.483918 5.425936 7.481955 5.140275 6.440477 8.863743 5.937270 7.106858 3.141168 6.866929 1.078835 4.715556 7.120122 6.588900 5.191558 4.692145 7.170585 7.688391 6.938097 8.919471 9.336944 9.582898 6.075044 8.001475 4.169663 0.000000 C13H15Cl2N3 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 0 269.06519999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2174,-.7075,2.2879;4.5302,-.2316,-.2336;-1.9414,-1.5285,-.8759;-2.7553,-2.1621,.0133;-1.0079,-3.4865,-.5393;-1.4697,.8198,-.1884;-1.8423,2.2802,-.5025;-2.1305,-.1212,-1.2175;.0298,.577,-.1474;-1.3044,3.2793,.5253;.6801,-.1014,.8885;.8321,.9871,-1.2218;-1.738,4.7148,.2241;2.0516,-.3529,.8822;2.2003,.7531,-1.2681;-.904,-2.3262,-1.1784;2.7947,.0822,-.2048;-2.1558,-3.3285,.1763;-1.8933,.5776,.7871;-1.4896,2.553,-1.5033;-2.9356,2.3468,-.5321;-1.71,.0346,-2.2116;-3.2033,.0636,-1.2618;-1.6526,2.988,1.5233;-.2107,3.2248,.5506;.368,1.5019,-2.0545;-2.8292,4.8049,.2235;-1.3774,5.0351,-.759;-1.345,5.414,.968;2.5201,-.879,1.7024;2.7894,1.0832,-2.1138;-.1203,-2.0321,-1.8579;-2.5614,-4.0903,.8237; 0.3523098 0.2894027 0.2002175 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= 853 RedAO= T EigKep= 1.05D-06 NBF= 853 NBsUse= 850 1.00D-06 EigRej= 6.21D-07 NBFU= 850 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= 951 951 951 951 951 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1589.34862460882 -1589.39910345015 -0.050478841327 -1589.39900560353 0.000097846621 -1589.39943113168 -0.000425528154 -1589.39946186209 -0.000030730412 -1589.39946454731 -0.000002685216 -1589.39946499019 -0.000000442880 -1589.39946500727 -0.000000017082 -1589.39946501234 -0.000000005071 -1589.39946501228 0.000000000065 -1589.39946501254 -0.000000000269 -1589.39946501251 0.000000000037 -1589.39946501 12 1.583970052871e+03 -6.873168829008e+03 2.133427773990e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2829283964 LenY= 2828359482 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. PT12564.200S 2021-07-27T19:40:17.000 -101.56053 -101.55821 -14.40222 -14.34321 -14.31280 -10.24750 -10.24604 -10.23801 -10.22091 -10.21522 -10.20026 -10.19627 -10.19011 -10.18845 -10.18680 -10.16267 -10.15752 -10.14914 -9.47526 -9.47328 -7.23903 -7.23700 -7.23055 -7.23018 -7.22858 -7.22812 -1.08273 -0.91406 -0.90745 -0.87702 -0.85212 -0.83357 -0.80808 -0.76488 -0.75283 -0.73261 -0.69204 -0.64027 -0.63148 -0.62209 -0.60385 -0.58763 -0.57309 -0.53423 -0.52002 -0.49935 -0.48755 -0.47112 -0.46186 -0.45652 -0.44321 -0.43962 -0.42613 -0.42531 -0.41706 -0.40921 -0.40378 -0.38644 -0.38055 -0.36870 -0.36315 -0.35183 -0.34375 -0.33527 -0.33005 -0.32783 -0.32623 -0.32410 -0.31529 -0.29692 -0.29493 -0.27473 -0.26483 -0.25146 -0.03689 -0.03203 -0.01148 -0.00765 0.00333 0.01197 0.01578 0.01785 0.02452 0.02994 0.03286 0.03741 0.04061 0.04143 0.04786 0.05328 0.05686 0.06105 0.06557 0.06755 0.07164 0.07670 0.08092 0.08440 0.08645 0.09556 0.09850 0.09936 0.10151 0.10724 0.11100 0.11601 0.11768 0.11935 0.12751 0.12844 0.13029 0.13811 0.14398 0.14504 0.14838 0.15223 0.15688 0.15805 0.16387 0.16679 0.16833 0.16975 0.17386 0.17625 0.18228 0.18510 0.18701 0.19052 0.19319 0.19517 0.19764 0.19979 0.20216 0.20777 0.20903 0.21602 0.21742 0.21991 0.22307 0.22793 0.23009 0.23171 0.23309 0.23611 0.23705 0.24116 0.24599 0.24929 0.25234 0.25322 0.25531 0.25790 0.25954 0.26435 0.26693 0.26972 0.27511 0.27608 0.27832 0.28854 0.29021 0.29554 0.29744 0.29910 0.30234 0.30801 0.31435 0.31648 0.31986 0.32620 0.32710 0.33242 0.33610 0.34039 0.34590 0.34993 0.35419 0.35809 0.36150 0.36739 0.38064 0.38108 0.38424 0.38674 0.39600 0.39764 0.40245 0.40408 0.41513 0.42134 0.42246 0.42991 0.43240 0.43683 0.43954 0.44295 0.44608 0.45137 0.45502 0.46312 0.46770 0.47124 0.47340 0.47964 0.48662 0.49048 0.49501 0.50204 0.50548 0.51149 0.51798 0.52066 0.52275 0.53799 0.54001 0.54341 0.54632 0.54996 0.55360 0.55954 0.56678 0.56752 0.56843 0.57328 0.57953 0.58490 0.58593 0.58832 0.59219 0.59481 0.59848 0.60195 0.60825 0.61515 0.61695 0.62003 0.62504 0.62925 0.63573 0.63749 0.63885 0.64852 0.65450 0.65751 0.66110 0.66193 0.66918 0.67393 0.67982 0.68448 0.68846 0.69324 0.69478 0.70000 0.70726 0.71289 0.72100 0.72733 0.72836 0.73587 0.73754 0.75133 0.75512 0.76084 0.76149 0.76972 0.77670 0.77809 0.78774 0.78799 0.79642 0.80480 0.81279 0.81543 0.82461 0.83450 0.83981 0.84630 0.84968 0.85800 0.86968 0.87451 0.87998 0.89116 0.89607 0.89993 0.90212 0.91300 0.91905 0.92768 0.93325 0.94085 0.95175 0.95406 0.96321 0.97390 0.97827 0.98899 0.99584 0.99971 1.01075 1.01655 1.02775 1.02921 1.03343 1.03936 1.04302 1.04910 1.05789 1.06717 1.07601 1.07911 1.09034 1.09144 1.10126 1.10486 1.11145 1.11427 1.12507 1.12767 1.13277 1.14175 1.14525 1.14938 1.15229 1.15475 1.16004 1.16186 1.16858 1.16935 1.17564 1.18389 1.18788 1.19618 1.19949 1.20542 1.20994 1.21626 1.22074 1.23224 1.23675 1.24355 1.24855 1.25229 1.25697 1.25949 1.26843 1.27004 1.27383 1.27856 1.28698 1.28757 1.29109 1.29582 1.30446 1.30474 1.31265 1.31809 1.33116 1.33301 1.34118 1.34723 1.35365 1.35791 1.36111 1.37254 1.37315 1.38017 1.38830 1.39746 1.40027 1.41357 1.41889 1.42504 1.42635 1.43373 1.44534 1.45006 1.45384 1.45537 1.46893 1.47169 1.48291 1.48996 1.50229 1.51183 1.52003 1.52450 1.53464 1.53836 1.54508 1.54625 1.55367 1.55999 1.56964 1.57233 1.57758 1.59066 1.59963 1.62896 1.63567 1.64105 1.64937 1.65175 1.66591 1.66999 1.68276 1.69029 1.69106 1.70560 1.71355 1.72008 1.72858 1.73716 1.74749 1.76691 1.77332 1.78431 1.79472 1.79911 1.80980 1.82437 1.83544 1.83652 1.84813 1.85977 1.87401 1.88549 1.89291 1.90358 1.91020 1.92077 1.93481 1.94808 1.95297 1.96298 1.97062 1.98124 1.99497 2.00041 2.01070 2.02554 2.02708 2.04847 2.05933 2.06632 2.07538 2.07854 2.08371 2.09066 2.10016 2.11192 2.12946 2.13182 2.13850 2.14869 2.16475 2.16929 2.17470 2.18437 2.19737 2.20339 2.21110 2.21908 2.22999 2.23737 2.25030 2.25289 2.26337 2.28021 2.28972 2.29762 2.31482 2.31905 2.32933 2.33570 2.34638 2.35194 2.36901 2.38032 2.39500 2.40148 2.41037 2.41682 2.43598 2.44090 2.45479 2.45970 2.48817 2.50098 2.51336 2.52737 2.54612 2.56705 2.57441 2.58206 2.60622 2.61899 2.64773 2.65338 2.67967 2.68313 2.70370 2.72664 2.73461 2.75040 2.75527 2.77322 2.78478 2.79849 2.81057 2.81832 2.82091 2.83284 2.83557 2.84552 2.84602 2.86492 2.86981 2.87545 2.88611 2.89541 2.89991 2.90632 2.91203 2.91852 2.92662 2.93148 2.94967 2.95515 2.95771 2.97900 2.98554 2.98777 2.99726 3.00669 3.02341 3.03860 3.05046 3.06751 3.07990 3.09821 3.10418 3.12269 3.12695 3.13568 3.15302 3.15563 3.16770 3.17712 3.18044 3.18500 3.20076 3.20609 3.21141 3.22545 3.22756 3.24275 3.25379 3.25475 3.26462 3.27740 3.28056 3.28958 3.29512 3.30804 3.31733 3.32042 3.32943 3.34013 3.35199 3.36171 3.36956 3.38054 3.39368 3.39660 3.40591 3.41562 3.42113 3.43216 3.44543 3.45469 3.46549 3.47876 3.48448 3.49402 3.50992 3.51703 3.53600 3.54409 3.57211 3.57519 3.59242 3.60135 3.61017 3.62300 3.63112 3.64564 3.66091 3.66702 3.67361 3.68294 3.69036 3.69571 3.70940 3.72907 3.73798 3.76100 3.77698 3.79314 3.80137 3.84151 3.84480 3.86286 3.87446 3.88747 3.89622 3.90698 3.91077 3.91558 3.94271 3.94726 3.98551 3.99342 4.00665 4.02858 4.04656 4.05098 4.06664 4.08213 4.09610 4.10281 4.12993 4.14163 4.15653 4.17069 4.17302 4.18801 4.19539 4.19922 4.21568 4.22164 4.23951 4.26413 4.27291 4.27550 4.29196 4.30351 4.31975 4.33009 4.33241 4.33895 4.35522 4.36388 4.38152 4.38509 4.40186 4.40802 4.41748 4.43230 4.44269 4.44499 4.45635 4.47632 4.48734 4.50252 4.51153 4.51762 4.53359 4.54512 4.55400 4.56215 4.57776 4.59816 4.61023 4.62614 4.63835 4.65443 4.66933 4.67194 4.67849 4.69652 4.71166 4.72342 4.76306 4.77506 4.78530 4.80616 4.82862 4.84854 4.86510 4.87737 4.89764 4.91234 4.92167 4.94864 4.95968 4.97457 4.98797 5.02090 5.06099 5.10914 5.11627 5.13604 5.15394 5.18543 5.20073 5.23157 5.23759 5.25823 5.26291 5.27073 5.28670 5.30934 5.33431 5.38241 5.39038 5.45582 5.46488 5.47449 5.51250 5.54632 5.57724 5.60971 5.71757 5.73899 5.76967 5.79618 5.80713 5.83058 5.84149 5.85802 5.86882 5.88754 5.89559 5.93057 5.99222 6.07268 6.14039 6.16748 6.22772 6.40001 6.55499 6.67780 7.10280 7.12910 7.15415 7.17637 7.18814 7.19927 7.21028 7.22895 7.25185 7.27160 7.27714 7.30132 7.30837 7.31944 7.34541 7.35924 7.36410 7.39684 7.39993 7.41107 7.41810 7.43793 7.44299 7.46397 7.47505 7.52927 7.55079 7.57555 7.60220 7.62603 7.64515 7.67658 7.70529 7.71902 7.78205 7.83105 7.84485 7.85099 7.85794 7.89892 7.91547 7.94149 7.95285 7.96945 7.98482 7.98995 8.01127 8.02728 8.06695 8.11869 8.14536 8.20924 8.22120 8.27607 8.30222 8.32991 8.34563 8.37878 8.41730 8.44183 8.47722 8.64528 8.80020 8.86742 9.34630 10.03131 10.12224 10.18743 10.44801 10.48968 10.53412 10.55552 10.57983 10.66668 10.71041 10.79177 10.90713 10.98047 11.08719 11.27816 11.48855 12.28987 24.04880 24.28594 24.42816 24.47926 24.54117 24.54898 24.92755 24.95809 24.98935 25.14842 25.34196 25.40114 25.77378 26.04291 26.37764 27.04399 27.25069 28.13124 28.53227 36.18141 36.21709 36.32106 216.04262 216.15775 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl Cl N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.885244 -0.405821 -0.071701 -0.747055 -0.929554 0.082325 -0.249460 0.050276 1.228392 -0.267617 0.955674 -0.434894 -0.708477 -1.356986 -0.947434 0.273962 1.379674 0.486297 0.130175 0.188743 0.143981 0.187753 0.162702 0.156138 0.171480 0.157216 0.158229 0.158228 0.146457 0.168508 0.171125 0.244196 0.202715 -0.00000 -1.0884 5.7196 -3.8542 6.9824 -130.9812 -135.3457 -114.4267 -5.0094 2.0629 -5.6676 -4.0634 -8.4278 12.4912 -5.0094 2.0629 -5.6676 -13.2554 46.9379 -16.4759 0.2680 13.9256 -2.3597 4.4520 0.6685 18.6807 0.7993 -3847.6364 -3533.6764 -923.7871 -65.8693 19.4099 55.6750 -104.3793 -9.1807 -23.3054 -1139.6776 -731.7505 -683.4537 -33.9676 -42.9344 9.2862 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES09 PAULAPLA 2021-07-27T00:00:00.000 0 Single Point penconazole CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1589.399465 RMSD=4.756e-09 Dipole=-1.2118517,1.7811112,-1.7045634 Quadrupole=-1.130311,-8.8306115,9.9609225,-0.9362529,2.5437486,-2.170239 PG=C01 [X(C13H15Cl2N3)] 0 -0.1312490284 -0.5508228999 2.2978003076 0 4.1579020962 1.6716696929 -0.107883095 0 -1.1784853589 -2.1963889916 -0.8409092649 0 -1.7174247747 -3.0520962468 0.0711148042 0 0.4470712485 -3.5764920901 -0.3197610314 0 -1.7430266387 0.1764121123 -0.3302167948 0 -2.6564718899 1.3343205784 -0.7717715763 0 -1.9013413348 -1.0133440663 -1.3000276229 0 -0.2795506035 0.5714931594 -0.2241554672 0 -2.6337087707 2.5266514006 0.1883612424 0 0.5260159207 0.2830383701 0.8822138345 0 0.3507803898 1.2077526626 -1.3031104586 0 -3.5934559352 3.6377185053 -0.2402248958 0 1.8792042018 0.6149458001 0.937937161 0 1.6962266751 1.5518076717 -1.2886687654 0 0.1096540565 -2.5165492786 -1.0465893132 0 2.4460949199 1.248979817 -0.1573033276 0 -0.7071984279 -3.8587881374 0.3454550286 0 -2.0902066002 -0.1580847462 0.6482552271 0 -2.3848575864 1.6660903593 -1.7800687147 0 -3.6787432228 0.94573569 -0.8399837537 0 -1.5208293714 -0.7599636601 -2.2901797571 0 -2.9519835107 -1.2867665355 -1.3917158463 0 -2.8935638916 2.1797031513 1.1954269607 0 -1.6157782255 2.9261743828 0.2512236877 0 -0.2308962993 1.435798578 -2.1881282617 0 -4.6251772011 3.2732287676 -0.2813691597 0 -3.3350881266 4.0170159323 -1.2344775628 0 -3.5639486874 4.4804400148 0.4567113748 0 2.470229451 0.3776574087 1.8116274298 0 2.1507383129 2.0418217399 -2.1398663005 0 0.7461806018 -1.9694132689 -1.7233599649 0 -0.8071631682 -4.678855821 1.0392709514