Gaussian 16 GINC-CIBELES2-307 PAULAPLA Optimization penconazole CONF1 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:-.2262,-.2841,2.4304;4.0842,1.3882,-.2401;-1.1805,-2.154,-.7591;-.072,-2.41,-1.4583;-.1415,-3.6812,.3891;-1.8273,.1693,-.2218;-2.6956,1.3324,-.7033;-2.0652,-1.0616,-1.1038;-.3568,.504,-.1785;-2.6098,2.5604,.1929;.4446,.3088,.9424;.2776,.9853,-1.3228;-3.5208,3.6827,-.2788;1.807,.5772,.9395;1.6309,1.2639,-1.3625;-1.1999,-2.9082,.3389;2.3871,1.0536,-.2207;.5109,-3.3287,-.7335;-2.1636,-.0854,.7851;-2.4312,1.6037,-1.73;-3.7332,.9865,-.7417;-1.9003,-.8347,-2.1558;-3.0963,-1.3976,-.9961;-2.8708,2.2788,1.2172;-1.5786,2.9221,.229;-.3029,1.1457,-2.2224;-4.5662,3.3692,-.2913;-3.2617,4.0046,-1.289;-3.4463,4.5546,.372;2.3995,.415,1.8288;2.0853,1.6358,-2.2699;-2.0018,-2.877,1.0589;1.4466,-3.7728,-1.0345; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2589377/Gau-21082.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2589377/" chk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/water/CONF1/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 CONF1 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 1.7366 1.7299 1.3353 1.4474 1.3322 1.3074 1.3116 1.3453 1.5293 1.5329 1.5087 1.0916 1.5226 1.0944 1.0944 1.0888 1.0898 1.3917 1.3941 1.5205 1.0938 1.0934 1.3886 1.3823 1.0826 1.0915 1.0914 1.0905 1.3818 1.0809 1.3855 1.0808 1.0782 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 33 121.8339 109.5765 127.9272 102.3899 101.8278 109.9628 113.1834 107.0316 110.2429 107.1885 109.0023 113.3331 110.2858 107.9963 109.7976 109.2087 105.9309 111.9685 107.1407 108.7925 111.4164 109.7313 107.6445 123.5882 119.7766 116.581 112.2647 109.2732 109.8376 109.7297 109.3352 106.2187 121.0404 116.5364 122.4228 122.5974 119.2864 118.1155 111.4315 111.2644 111.3487 107.5419 107.5687 107.4816 118.7061 120.4714 120.8225 118.6882 120.3369 120.9747 110.6991 123.01 126.2806 119.2076 119.7881 121.0042 115.4998 121.424 123.0727 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 172.0294 0.6664 -99.4262 23.0158 139.1202 70.2402 -167.3178 -51.2133 -0.9042 -179.8009 -171.5959 9.5074 -0.2406 179.1011 0.6931 179.5453 -0.275 -179.6046 175.0223 -61.4254 53.8998 -61.197 62.3553 177.6805 58.912 -177.5357 -62.2105 175.0187 55.0462 -64.0698 49.5422 -70.4303 170.4537 -68.9697 171.0577 51.9417 127.8087 -54.9616 -108.5644 68.6653 8.8306 -173.9397 -177.8839 -55.9057 60.243 58.2965 -179.7253 -63.5765 -57.4466 64.5317 -179.3196 -2.7949 177.4443 179.8938 0.133 -177.5823 2.1033 -0.1627 179.5229 59.9956 -60.0181 -179.8995 -61.7224 178.264 58.3826 -177.8455 62.1409 -57.7405 -179.8691 0.1568 -0.0982 179.9277 0.1558 179.9916 -179.5334 0.3025 -179.8401 0.0861 0.1339 -179.9399 179.8119 -0.1139 -0.0229 -179.9486 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1586.5049766287 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= 1.10D-06 NBF= 502 NBsUse= 500 1.00D-06 EigRej= 6.29D-07 NBFU= 500 Berny optimization. local minimum Step number 23 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00336 0.00468 0.00492 0.00701 0.00926 0.01508 0.01640 0.01741 0.02101 0.02235 0.02267 0.02275 0.02309 0.02327 0.02349 0.02654 0.02676 0.03549 0.03639 0.04356 0.04802 0.04837 0.04908 0.05085 0.05339 0.05435 0.05561 0.05607 0.05796 0.06806 0.08375 0.08466 0.09427 0.12197 0.12246 0.12963 0.15551 0.15803 0.15980 0.16001 0.16004 0.16011 0.16025 0.16070 0.17437 0.18801 0.20333 0.21916 0.22236 0.22871 0.23205 0.23306 0.24237 0.24789 0.24885 0.25148 0.26410 0.28422 0.28814 0.29968 0.30343 0.30412 0.31846 0.31975 0.33387 0.33898 0.34367 0.34416 0.34467 0.34643 0.34687 0.34759 0.34884 0.35044 0.35221 0.35745 0.35860 0.35946 0.36181 0.36328 0.39272 0.43177 0.43681 0.47794 0.47971 0.48324 0.49092 0.51248 0.51532 0.54544 0.60053 0.61714 -2.99180362e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 3.34673 3.33367 2.57366 2.76648 2.53616 2.49898 2.51100 2.57260 2.91004 2.91060 2.86973 2.06143 2.89329 2.07068 2.07114 2.05808 2.06120 2.64214 2.64908 2.89009 2.07173 2.07016 2.63495 2.62437 2.04773 2.06922 2.06927 2.06730 2.62061 2.04341 2.62793 2.04507 2.03765 2.03854 2.13426 1.90959 2.23306 1.79245 1.78995 1.92042 1.97109 1.87193 1.93288 1.86578 1.89756 1.97598 1.91876 1.88440 1.91519 1.90711 1.85844 1.95575 1.86622 1.88625 1.94540 1.91395 1.89404 2.16121 2.09002 2.03176 1.96201 1.90323 1.91031 1.91606 1.91206 1.85720 2.11423 2.02648 2.14247 2.14007 2.07389 2.06920 1.93888 1.93702 1.94349 1.87923 1.88146 1.88106 2.06395 2.10689 2.11235 2.06777 2.10798 2.10743 1.92901 2.14339 2.21076 2.07596 2.08686 2.12036 2.00363 2.12484 2.15470 3.04508 0.01482 -1.82332 0.31314 2.34912 1.18500 -2.96173 -0.92575 -0.01704 3.13290 -3.03924 0.11070 -0.00825 3.12936 0.01110 -3.13924 -0.00147 -3.13901 3.04725 -1.08712 0.93359 -1.06631 1.08250 3.10321 1.02390 -3.11047 -1.08977 -3.10821 1.08423 -1.01355 0.98343 -1.10732 3.07810 -1.08099 3.11145 1.01368 2.15783 -1.00646 -1.96257 1.15632 0.08242 -3.08187 -3.11097 -0.98191 1.04326 1.02142 -3.13270 -1.10753 -1.01018 1.11888 -3.13913 -0.01841 3.12291 -3.13801 0.00332 -3.12448 0.00921 -0.00393 3.12975 1.04337 -1.04685 3.14073 -1.07839 3.11457 1.01897 -3.11186 1.08111 -1.01449 3.13996 -0.00053 -0.00138 3.14132 0.00258 3.14058 -3.13113 0.00687 -3.13997 -0.00015 0.00051 3.14034 3.13938 -0.00043 0.00138 -3.13843 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 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 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00004 0.00002 -0.00002 0.00005 -0.00002 0.00001 0.00000 -0.00002 -0.00003 -0.00002 -0.00004 0.00003 -0.00003 0.00003 0.00003 -0.00006 -0.00001 -0.00001 0.00002 0.00003 0.00002 -0.00001 0.00002 -0.00002 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00003 0.00005 -0.00001 -0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00006 0.00003 0.00003 -0.00002 0.00001 0.00001 0.00004 -0.00002 -0.00002 -0.00003 -0.00003 0.00006 -0.00000 0.00001 -0.00001 0.00012 0.00004 -0.00005 -0.00006 -0.00005 0.00004 0.00003 0.00004 -0.00003 -0.00004 -0.00011 -0.00012 -0.00004 0.00001 0.00001 0.00001 0.00002 -0.00003 0.00018 0.00010 0.00014 0.00021 0.00013 0.00017 0.00018 0.00010 0.00013 0.00036 0.00039 0.00034 0.00034 0.00038 0.00032 0.00039 0.00042 0.00037 -0.00004 0.00002 0.00002 0.00007 -0.00002 0.00003 -0.00009 -0.00009 -0.00008 0.00000 -0.00000 0.00001 -0.00004 -0.00004 -0.00003 0.00010 -0.00003 0.00005 -0.00008 0.00000 0.00004 0.00005 0.00009 -0.00001 -0.00000 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0.00002 -0.00003 0.00002 0.00003 -0.00000 0.00007 0.00000 0.00001 -0.00007 0.00001 -0.00003 -0.00003 -0.00000 0.00005 -0.00003 0.00002 0.00000 -0.00003 -0.00000 0.00002 -0.00002 0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00000 0.00009 0.00001 -0.00004 -0.00008 -0.00006 0.00005 0.00000 0.00002 -0.00002 0.00003 -0.00010 -0.00005 -0.00000 -0.00000 0.00002 -0.00003 -0.00001 -0.00001 0.00023 0.00016 0.00019 0.00020 0.00013 0.00016 0.00017 0.00010 0.00013 0.00034 0.00037 0.00036 0.00033 0.00036 0.00035 0.00039 0.00043 0.00041 0.00004 -0.00005 0.00009 -0.00000 0.00005 -0.00004 -0.00011 -0.00010 -0.00011 -0.00006 -0.00005 -0.00006 -0.00006 -0.00005 -0.00006 -0.00004 -0.00014 0.00005 -0.00005 0.00010 0.00013 0.00002 0.00004 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00004 -0.00004 -0.00004 -0.00005 -0.00004 0.00004 0.00006 0.00003 0.00000 0.00000 -0.00002 0.00004 0.00000 0.00002 -0.00001 -0.00007 -0.00004 -0.00004 -0.00001 3.34672 3.33369 2.57367 2.76649 2.53616 2.49898 2.51101 2.57261 2.91005 2.91061 2.86973 2.06144 2.89329 2.07067 2.07113 2.05808 2.06120 2.64212 2.64909 2.89009 2.07172 2.07017 2.63495 2.62437 2.04773 2.06921 2.06927 2.06729 2.62060 2.04341 2.62792 2.04507 2.03765 2.03854 2.13428 1.90956 2.23307 1.79248 1.78994 1.92049 1.97109 1.87194 1.93281 1.86580 1.89753 1.97594 1.91876 1.88444 1.91516 1.90713 1.85844 1.95572 1.86622 1.88627 1.94538 1.91397 1.89405 2.16119 2.09004 2.03175 1.96204 1.90322 1.91028 1.91606 1.91206 1.85721 2.11420 2.02650 2.14248 2.14007 2.07389 2.06921 1.93887 1.93703 1.94350 1.87923 1.88146 1.88106 2.06393 2.10690 2.11235 2.06776 2.10799 2.10743 1.92903 2.14337 2.21076 2.07596 2.08685 2.12038 2.00362 2.12486 2.15470 3.04516 0.01483 -1.82335 0.31306 2.34906 1.18505 -2.96172 -0.92572 -0.01706 3.13293 -3.03934 0.11065 -0.00825 3.12936 0.01112 -3.13927 -0.00148 -3.13902 3.04748 -1.08695 0.93378 -1.06612 1.08263 3.10337 1.02406 -3.11037 -1.08964 -3.10787 1.08460 -1.01319 0.98376 -1.10695 3.07844 -1.08059 3.11187 1.01409 2.15787 -1.00651 -1.96249 1.15632 0.08247 -3.08191 -3.11108 -0.98202 1.04314 1.02136 -3.13275 -1.10759 -1.01024 1.11883 -3.13919 -0.01845 3.12277 -3.13796 0.00326 -3.12438 0.00934 -0.00392 3.12980 1.04335 -1.04687 3.14071 -1.07842 3.11455 1.01894 -3.11189 1.08107 -1.01454 3.13990 -0.00056 -0.00134 3.14138 0.00261 3.14058 -3.13112 0.00685 -3.13994 -0.00014 0.00053 3.14032 3.13931 -0.00047 0.00134 -3.13844 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.001331 0.000269 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.292017e-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 1.771 1.7641 1.3619 1.464 1.3421 1.3224 1.3288 1.3614 1.5399 1.5402 1.5186 1.0909 1.5311 1.0958 1.096 1.0891 1.0907 1.3982 1.4018 1.5294 1.0963 1.0955 1.3944 1.3888 1.0836 1.095 1.095 1.094 1.3868 1.0813 1.3906 1.0822 1.0783 1.0787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 122.284 109.4116 127.9448 102.6999 102.5563 110.032 112.9349 107.2539 110.7457 106.9015 108.722 113.2151 109.9369 107.9679 109.7322 109.2695 106.4807 112.056 106.9266 108.0741 111.463 109.6614 108.5207 123.8279 119.7492 116.411 112.4151 109.0472 109.4524 109.7819 109.5528 106.41 121.1367 116.1088 122.7545 122.6168 118.8252 118.5565 111.0896 110.9832 111.3538 107.6721 107.7999 107.7768 118.2553 120.716 121.0286 118.4742 120.7785 120.7469 110.5239 122.8069 126.6672 118.944 119.5681 121.4878 114.7997 121.7446 123.4553 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 174.4701 0.8491 -104.4684 17.9416 134.5945 67.8956 -169.6944 -53.0415 -0.9762 179.502 -174.1356 6.3426 -0.4728 179.2991 0.6358 -179.8653 -0.0842 -179.8518 174.5947 -62.2871 53.4906 -61.0952 62.0229 177.8007 58.6649 -178.2169 -62.4391 -178.0873 62.1216 -58.072 56.3465 -63.4446 176.3619 -61.936 178.2729 58.0793 123.6343 -57.666 -112.4472 66.2525 4.7224 -176.5779 -178.2455 -56.2595 59.7743 58.5233 -179.4906 -63.4568 -57.879 64.1071 -179.8591 -1.055 178.9297 -179.7945 0.1901 -179.0193 0.5277 -0.2253 179.3217 59.7806 -59.9802 179.9507 -61.7874 178.4517 58.3827 -178.2963 61.9429 -58.1262 179.9063 -0.0303 -0.0791 179.9843 0.1479 179.9417 -179.4003 0.3936 -179.9071 -0.0085 0.0294 179.928 179.8731 -0.0249 0.0792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0389507767 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 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:-.2262,-.2841,2.4304;4.0842,1.3882,-.2401;-1.1805,-2.154,-.7591;-.072,-2.41,-1.4583;-.1415,-3.6812,.389;-1.8272,.1693,-.2218;-2.6956,1.3324,-.7033;-2.0653,-1.0616,-1.1038;-.3568,.504,-.1785;-2.6098,2.5604,.1929;.4445,.3088,.9424;.2776,.9853,-1.3228;-3.5207,3.6827,-.2788;1.807,.5772,.9394;1.6309,1.2639,-1.3625;-1.1999,-2.9082,.3389;2.3871,1.0536,-.2207;.5109,-3.3287,-.7335;-2.1636,-.0854,.7851;-2.4312,1.6037,-1.73;-3.7332,.9865,-.7417;-1.9003,-.8347,-2.1558;-3.0963,-1.3976,-.9961;-2.8708,2.2788,1.2172;-1.5786,2.9221,.229;-.3029,1.1457,-2.2224;-4.5662,3.3692,-.2913;-3.2617,4.0046,-1.289;-3.4463,4.5546,.372;2.3995,.415,1.8288;2.0853,1.6358,-2.2699;-2.0018,-2.877,1.0589;1.4466,-3.7728,-1.0345; 0.000000 5.339265 0.000000 3.818445 6.366591 0.000000 4.434596 5.760623 1.335329 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4.996759 3.750789 2.289084 3.781953 2.454932 3.901078 4.522617 3.386622 0.000000 6.249062 8.883636 6.515463 7.541219 8.353572 4.234318 2.806679 5.179595 5.112002 2.177867 5.973775 5.549341 1.094982 7.035362 6.666772 7.097639 7.319937 8.521175 4.370521 3.135072 2.579507 5.424288 5.009749 2.525033 3.076018 5.277564 0.000000 6.391339 7.856665 6.587278 7.356195 8.548708 4.251671 2.806632 5.239675 4.694058 2.176556 5.650054 4.703598 1.095011 6.463931 5.634718 7.405983 6.436793 8.453089 4.737620 2.592721 3.123517 5.198298 5.377218 3.077960 2.520632 4.331594 1.768051 0.000000 6.087035 8.177674 7.213243 8.114217 8.922572 4.737277 3.497616 6.002070 5.142483 2.180401 5.738758 5.495180 1.093966 6.553946 6.333323 7.772636 6.804947 9.043292 4.857761 3.782614 3.770998 6.241671 6.104499 2.506891 2.501391 5.437706 1.768646 1.768410 0.000000 2.804979 2.865155 5.290609 5.232253 5.427095 4.730113 5.756386 5.621333 3.426367 5.631764 2.157260 3.858659 7.014561 1.081327 3.405020 5.393076 2.153676 5.295672 4.724425 6.103891 6.677865 5.989883 6.551084 5.568829 4.878679 4.942188 7.804696 7.320804 7.216063 0.000000 5.625102 2.878568 5.379808 4.927413 6.668670 4.680165 5.084418 5.109066 3.425551 5.440147 3.855738 2.153595 6.356864 3.403357 1.082206 6.389232 2.154964 5.802072 5.531661 4.584300 6.093383 4.637213 6.137528 6.153551 4.674624 2.460646 7.213396 5.987983 6.862502 4.299511 0.000000 3.558828 7.791197 2.128847 3.234014 2.153951 3.273447 4.534252 2.839623 4.021520 5.435012 4.159772 5.157257 6.751327 5.337566 6.156316 1.078276 6.212040 3.155794 2.704666 5.253848 4.471176 3.832926 2.795402 5.086781 5.801661 5.487701 6.739224 7.292753 7.479773 5.773819 7.076943 0.000000 5.381176 6.437272 3.136495 2.100845 2.153185 5.301524 6.735133 4.495352 4.962443 7.793252 4.947611 5.230069 9.184525 5.222408 5.494183 3.141105 5.478371 1.078749 5.489533 6.880193 7.123740 4.631645 5.150260 7.876946 7.676288 5.612795 9.506668 9.333793 9.960965 5.602410 6.046046 4.169368 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:.1213,.2412,2.4832;-4.4704,-.4091,-.2783;1.6848,1.9031,-.7135;.7145,2.5625,-1.4053;1.2548,3.6983,.4736;1.6174,-.5346,-.2013;2.19,-1.8979,-.6313;2.1669,.5794,-1.1121;.0991,-.511,-.1787;1.7949,-3.0414,.3069;-.6574,-.172,.9471;-.6187,-.8161,-1.3435;2.408,-4.3782,-.1127;-2.0512,-.1366,.9368;-2.0063,-.7933,-1.3953;1.9806,2.5875,.4023;-2.7071,-.4506,-.2441;.4983,3.6306,-.6562;1.9857,-.3318,.8052;1.8717,-2.1312,-1.6535;3.2824,-1.8126,-.6577;1.8665,.4313,-2.1484;3.2566,.5878,-1.065;2.1103,-2.7925,1.327;.7034,-3.1309,.3335;-.071,-1.0733,-2.2425;3.5017,-4.3256,-.1185;2.0834,-4.6596,-1.1199;2.1155,-5.1821,.5693;-2.6036,.13,1.8273;-2.5303,-1.0333,-2.3112;2.718,2.2534,1.1145;-.2227,4.3829,-.935; 0.3402516 0.2910693 0.2054600 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= 1.17D-06 NBF= 502 NBsUse= 500 1.00D-06 EigRej= 6.72D-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 2.38172552e+00 -1.03129283e+00 -6.79199320e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 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 -0.004860381 -0.004763461 0.013567891 0.015014644 0.002968165 -0.000123279 -0.012303067 0.003694150 0.001650905 0.009162028 0.005062171 -0.015862667 0.005971819 -0.010996965 0.008977504 -0.002427372 0.000401310 0.002296916 -0.002669455 0.000174077 -0.002292011 -0.007467969 0.002892695 -0.004417909 -0.001594187 0.000753030 -0.000818467 0.000973832 0.000987554 0.001686903 0.002892370 0.002476102 -0.005462044 -0.001792651 0.001892176 -0.004753452 -0.001606814 0.002990789 -0.000060523 0.003215992 -0.000712201 0.004206458 0.000930959 0.001898616 -0.004497254 -0.013179030 0.001233538 0.009998256 -0.007583771 -0.001629943 0.000036178 0.016065573 -0.009697284 -0.003148437 0.000745232 -0.000489625 -0.000399501 0.000869619 0.000248019 -0.000862940 -0.001378072 -0.000452261 0.000191945 0.001213883 0.000607298 -0.000382754 -0.000679280 -0.000780461 0.000702486 -0.000467469 -0.000726293 0.001579713 0.001622510 -0.000087114 -0.000221895 -0.000894625 -0.000491685 -0.000138610 -0.002169872 -0.001074131 -0.000005272 0.000779332 0.000345550 -0.002352661 0.000104760 0.001973998 0.001498844 0.000336662 -0.000080815 0.000452208 0.001057414 0.000360409 -0.000688094 -0.000482874 0.001143929 -0.000214251 0.000600261 -0.000121338 -0.000144187 0.016065573 0.004735562 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1589.34324420793 -1589.34324489127 -0.000000683338 -1589.34324489214 -0.000000000878 -1589.34324489878 -0.000000006639 -1589.34324489885 -0.000000000062 -1589.34324489909 -0.000000000245 -1589.34324489900 0.000000000094 -1589.34324489911 -0.000000000114 -1589.34324490 8 1.584196969608e+03 -6.865426105878e+03 2.129466914187e+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) PT124757.200S 2021-07-27T20:24:47.000 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 0.096141 0.371718 0.219958 -0.231830 -0.246419 0.238682 -0.783717 -0.689267 1.551813 -0.216158 -0.428575 -0.874535 -0.739553 -0.345176 -0.794269 -0.085392 0.476141 -0.086417 0.168277 0.165311 0.154813 0.204666 0.208487 0.151420 0.150659 0.177875 0.144382 0.144538 0.147177 0.198598 0.183131 0.197226 0.170293 -0.00000 -101.56228 -101.56066 -14.40382 -14.34542 -14.31448 -10.24940 -10.24769 -10.23983 -10.22264 -10.21679 -10.20173 -10.19812 -10.19147 -10.18971 -10.18838 -10.16395 -10.15848 -10.15020 -9.47685 -9.47558 -7.24134 -7.24001 -7.23176 -7.23139 -7.23049 -7.23008 -1.08687 -0.91686 -0.91012 -0.88003 -0.85483 -0.83683 -0.80925 -0.76633 -0.75445 -0.73342 -0.69450 -0.64343 -0.63143 -0.62489 -0.60530 -0.58892 -0.57388 -0.53584 -0.51929 -0.50334 -0.48784 -0.47015 -0.46586 -0.45966 -0.44236 -0.44131 -0.43150 -0.42596 -0.41513 -0.40975 -0.40585 -0.38819 -0.38127 -0.36917 -0.36375 -0.35151 -0.34460 -0.33857 -0.33109 -0.32790 -0.32640 -0.32425 -0.31587 -0.29838 -0.29553 -0.27485 -0.26623 -0.25127 -0.03507 -0.03051 -0.01057 -0.00812 0.00462 0.01220 0.01739 0.02023 0.02650 0.02981 0.03141 0.03975 0.04194 0.04472 0.04852 0.05378 0.05746 0.06201 0.06791 0.07016 0.07169 0.07523 0.08185 0.08557 0.09269 0.09677 0.09828 0.10029 0.10398 0.10679 0.11282 0.11755 0.12409 0.12636 0.13057 0.13123 0.13454 0.13728 0.14240 0.14541 0.15069 0.15580 0.15893 0.16316 0.16744 0.16912 0.17020 0.17780 0.17915 0.18403 0.18501 0.18846 0.19025 0.19340 0.19706 0.20395 0.20502 0.20552 0.20878 0.21145 0.21697 0.22031 0.22415 0.22823 0.23011 0.23224 0.23540 0.23820 0.24169 0.24544 0.24686 0.24913 0.25317 0.25586 0.25785 0.26241 0.26551 0.26767 0.27428 0.27835 0.27984 0.28115 0.28526 0.29374 0.29785 0.30088 0.30452 0.31175 0.31423 0.31567 0.32167 0.32797 0.33297 0.33668 0.33842 0.34585 0.35208 0.35689 0.37029 0.37638 0.37670 0.39710 0.40262 0.41505 0.42532 0.43341 0.43567 0.44041 0.45250 0.46365 0.46501 0.46733 0.47593 0.48665 0.49302 0.49663 0.51261 0.52032 0.52238 0.53953 0.55322 0.55952 0.56964 0.57352 0.58309 0.59019 0.59486 0.60106 0.60547 0.60855 0.61868 0.62241 0.63317 0.63459 0.64018 0.64722 0.65424 0.66151 0.66374 0.67062 0.67672 0.68043 0.68420 0.70044 0.70636 0.70823 0.71433 0.72150 0.72273 0.72827 0.74115 0.74256 0.75181 0.75571 0.76213 0.76490 0.76829 0.77656 0.78362 0.80019 0.80782 0.81475 0.82047 0.83411 0.83920 0.85028 0.86162 0.86172 0.86736 0.87707 0.87810 0.88219 0.88800 0.89750 0.90481 0.91211 0.91460 0.92013 0.93265 0.94055 0.94994 0.95795 0.96416 0.97625 0.97770 0.98460 0.99627 1.00671 1.01593 1.02130 1.02389 1.04396 1.05091 1.06381 1.07254 1.09189 1.09842 1.11306 1.12541 1.13970 1.14247 1.15198 1.17420 1.18996 1.19982 1.20851 1.22326 1.23390 1.24516 1.26031 1.27173 1.28195 1.29876 1.31422 1.32768 1.33984 1.35225 1.35529 1.36735 1.38999 1.41651 1.43353 1.46799 1.46917 1.48066 1.49834 1.52118 1.52757 1.54001 1.54713 1.56122 1.56342 1.57132 1.57468 1.59403 1.59938 1.61459 1.62086 1.62756 1.63555 1.64475 1.66316 1.66966 1.67164 1.68044 1.68586 1.69681 1.71081 1.72831 1.73941 1.74739 1.75018 1.75411 1.75865 1.76395 1.78552 1.80130 1.80776 1.81438 1.83110 1.84081 1.86381 1.86846 1.87319 1.88109 1.90283 1.90801 1.92861 1.93999 1.94849 1.96332 1.98377 1.99289 1.99650 2.02294 2.02447 2.05834 2.06353 2.08292 2.10386 2.12628 2.13470 2.14230 2.16858 2.18524 2.20017 2.21968 2.24171 2.25402 2.26924 2.27674 2.28586 2.29291 2.30062 2.31116 2.32714 2.33406 2.34932 2.36176 2.37287 2.37939 2.39312 2.40316 2.42101 2.43320 2.44502 2.45953 2.47088 2.48226 2.51765 2.52903 2.53589 2.54153 2.55022 2.56581 2.57129 2.57968 2.60012 2.60706 2.61492 2.62269 2.63246 2.63944 2.65961 2.67128 2.68137 2.69478 2.70391 2.71742 2.72736 2.73449 2.74400 2.75216 2.76608 2.77740 2.78719 2.80551 2.81161 2.82233 2.82917 2.84371 2.85251 2.86055 2.87472 2.88567 2.90508 2.91842 2.93699 2.95344 2.96023 2.97429 2.97454 3.00354 3.02578 3.03745 3.08181 3.08746 3.11732 3.13024 3.14084 3.16434 3.18883 3.21718 3.24772 3.28188 3.36315 3.40575 3.45803 3.50066 3.53942 3.55605 3.57058 3.64246 3.66885 3.67126 3.79399 3.80010 3.80257 3.82110 3.83724 3.85159 3.85441 3.87936 3.90276 3.93900 3.99874 4.05798 4.08251 4.13619 4.15371 4.18173 4.27161 4.33110 4.39528 4.46442 4.64182 4.80686 4.82748 5.08913 5.43797 9.77377 9.83904 23.52226 23.85234 23.87923 23.89439 23.91113 23.93888 23.95193 23.95285 23.95747 23.98663 24.05174 24.07384 24.15960 25.83689 26.03246 26.10509 26.33153 26.60170 26.83320 35.47652 35.53616 35.67730 215.76590 215.84462 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 0.095633 0.370043 0.225033 -0.272836 -0.266247 0.310636 -0.830147 -0.773674 1.487932 -0.221249 -0.476963 -0.863564 -0.745381 -0.240926 -0.808307 -0.060254 0.543602 -0.070661 0.166126 0.165991 0.155011 0.205349 0.208525 0.153465 0.154199 0.183366 0.145126 0.145577 0.148384 0.201580 0.187285 0.199877 0.177469 -0.00000 1.74560044e+00 -1.94022380e+00 -8.26965229e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4369 -4.9316 -2.1019 6.9588 -116.1058 -139.1777 -122.0452 -5.7880 -1.3417 0.9779 9.6704 -13.4014 3.7310 -5.7880 -1.3417 0.9779 67.1467 -55.8139 -3.1358 -31.5941 7.9772 6.1673 -6.6532 -19.4707 -19.4770 -2.8021 -3505.4208 -3525.6392 -1071.2489 17.1409 -7.2094 -141.3812 -132.6829 17.9045 44.7948 -1164.6467 -726.1445 -760.6350 11.6445 0.0442 3.7836 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1589.3432449 4.627E-9 4.886E-6 8.148043,-10.9632683,2.8152253,0.5992224,1.2480267,-0.4481719 C01 [X(C13H15Cl2N3)] -2.1756791 1.4197672 -0.8637953 -0.000002918 0.000005479 -0.000009536 0.000000985 -0.000002391 -0.000001385 -0.000002032 0.000008676 -0.000007028 -0.000006744 -0.000005562 0.000021373 -0.000008134 -0.000003453 0.000002239 -0.000008060 0.000008206 0.000004684 -0.000005356 -0.000004276 0.000001007 0.000008007 -0.000012652 -0.000008386 -0.000002845 -0.000001151 -0.000000009 -0.000001091 0.000002707 -0.000002553 -0.000005251 0.000002483 0.000010930 0.000004353 -0.000004640 -0.000004456 0.000002377 0.000002842 -0.000005694 0.000000853 -0.000000233 -0.000001277 0.000002525 -0.000001148 -0.000001078 0.000008169 0.000001598 0.000013322 0.000000629 0.000000649 -0.000003261 0.000006218 -0.000002268 0.000002612 0.000003252 0.000001444 0.000005935 -0.000002858 0.000000398 0.000002002 0.000001539 0.000002717 -0.000002223 0.000001702 -0.000000152 0.000004122 0.000001290 0.000001189 -0.000000726 -0.000000391 0.000001880 -0.000005051 0.000002856 -0.000000916 -0.000005796 0.000001400 -0.000002116 -0.000001333 0.000001779 0.000000975 -0.000004541 0.000000326 -0.000000182 -0.000004801 -0.000000331 0.000001035 -0.000007433 0.000000420 0.000001948 -0.000001125 0.000000621 -0.000003035 -0.000000876 -0.000001790 0.000002074 0.000002563 -0.000001499 -0.000002126 0.000007779 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:-.1816,-.2021,2.4476;4.1305,1.6247,-.236;-1.2018,-2.2099,-.77;-.0812,-2.5931,-1.4425;-.3402,-3.8327,.4306;-1.7804,.1605,-.2651;-2.6805,1.3282,-.7097;-2.0047,-1.057,-1.1814;-.309,.533,-.2161;-2.6134,2.5341,.2314;.4897,.4014,.9239;.3251,1.016,-1.3693;-3.5459,3.6657,-.2034;1.8447,.7302,.9378;1.6715,1.3553,-1.3969;-1.3288,-2.9492,.3429;2.4169,1.2055,-.2325;.3924,-3.569,-.6861;-2.1009,-.1323,.7356;-2.4159,1.6376,-1.727;-3.7124,.9615,-.7547;-1.735,-.8346,-2.2129;-3.0553,-1.3489,-1.1532;-2.871,2.2104,1.2466;-1.5835,2.9047,.2766;-.2548,1.1228,-2.2785;-4.5879,3.3301,-.228;-3.288,4.023,-1.2058;-3.4849,4.5172,.4807;2.4316,.6156,1.8387;2.131,1.7246,-2.3044;-2.1402,-2.8194,1.041;1.2892,-4.1073,-.9499; Gaussian 16 GINC-CIBELES2-307 PAULAPLA Optimization penconazole CONF1 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:-.1816,-.2021,2.4476;4.1305,1.6247,-.236;-1.2018,-2.2099,-.77;-.0812,-2.5931,-1.4425;-.3402,-3.8327,.4306;-1.7804,.1605,-.2651;-2.6805,1.3282,-.7097;-2.0047,-1.057,-1.1814;-.309,.533,-.2161;-2.6134,2.5341,.2314;.4897,.4014,.9239;.3251,1.016,-1.3693;-3.5459,3.6657,-.2034;1.8447,.7302,.9378;1.6715,1.3553,-1.3969;-1.3288,-2.9492,.3429;2.4169,1.2055,-.2325;.3924,-3.569,-.6861;-2.1009,-.1323,.7356;-2.4159,1.6376,-1.727;-3.7124,.9615,-.7547;-1.735,-.8346,-2.2128;-3.0553,-1.3489,-1.1532;-2.871,2.2104,1.2466;-1.5835,2.9047,.2766;-.2548,1.1228,-2.2785;-4.5879,3.3301,-.228;-3.288,4.023,-1.2058;-3.4849,4.5172,.4807;2.4316,.6156,1.8387;2.131,1.7246,-2.3044;-2.1402,-2.8194,1.041;1.2892,-4.1073,-.9499; Optimization penconazole CONF1 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/CONF1/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 1.771 1.7641 1.3619 1.464 1.3421 1.3224 1.3288 1.3614 1.5399 1.5402 1.5186 1.0909 1.5311 1.0958 1.096 1.0891 1.0907 1.3982 1.4018 1.5294 1.0963 1.0955 1.3944 1.3888 1.0836 1.095 1.095 1.094 1.3868 1.0813 1.3906 1.0822 1.0783 1.0787 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 174.4701 0.8491 -104.4684 17.9416 134.5945 67.8956 -169.6944 -53.0415 -0.9762 179.502 -174.1356 6.3426 -0.4728 179.2991 0.6358 -179.8653 -0.0842 -179.8518 174.5947 -62.2871 53.4906 -61.0952 62.0229 177.8007 58.6649 -178.2169 -62.4391 -178.0873 62.1216 -58.072 56.3465 -63.4446 176.3619 -61.936 178.2729 58.0793 123.6343 -57.666 -112.4472 66.2525 4.7224 -176.5779 -178.2455 -56.2595 59.7743 58.5233 -179.4906 -63.4568 -57.879 64.1071 -179.8591 -1.055 178.9297 -179.7945 0.1901 -179.0193 0.5277 -0.2253 179.3217 59.7806 -59.9802 179.9507 -61.7874 178.4517 58.3827 -178.2963 61.9429 -58.1262 179.9063 -0.0303 -0.0791 179.9843 0.1479 179.9417 -179.4003 0.3936 -179.9071 -0.0085 0.0294 179.928 179.8731 -0.0249 0.0792 -179.8188 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00166 0.00217 0.00273 0.00354 0.00556 0.00617 0.00861 0.01412 0.01669 0.01740 0.02072 0.02242 0.02409 0.02487 0.02678 0.02878 0.03075 0.03510 0.03627 0.03791 0.03885 0.03940 0.04295 0.04485 0.04509 0.04528 0.04906 0.05287 0.05337 0.05898 0.07070 0.07295 0.07314 0.08223 0.10136 0.11126 0.11372 0.11921 0.11955 0.11974 0.12184 0.12556 0.12751 0.13649 0.14835 0.15287 0.15702 0.16255 0.16823 0.17533 0.18437 0.19080 0.19580 0.20537 0.21912 0.22275 0.23280 0.24111 0.24804 0.25218 0.25300 0.27105 0.27923 0.28853 0.30884 0.31292 0.32200 0.32413 0.32779 0.32789 0.32972 0.33113 0.33387 0.33712 0.34045 0.34157 0.34959 0.35597 0.36235 0.36435 0.36547 0.36678 0.37163 0.37519 0.39795 0.41807 0.41909 0.44349 0.46499 0.48709 0.49200 0.50742 0.54774 Angle between quadratic step and forces= 67.16 degrees. 1 2 0.00063171 0.00000024 0.00000014 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 3.34673 3.33367 2.57366 2.76648 2.53616 2.49898 2.51100 2.57260 2.91004 2.91060 2.86973 2.06143 2.89329 2.07068 2.07114 2.05808 2.06120 2.64214 2.64908 2.89009 2.07173 2.07016 2.63495 2.62437 2.04773 2.06922 2.06927 2.06730 2.62061 2.04341 2.62793 2.04507 2.03765 2.03854 2.13426 1.90959 2.23306 1.79245 1.78995 1.92042 1.97109 1.87193 1.93288 1.86578 1.89756 1.97598 1.91876 1.88440 1.91519 1.90711 1.85844 1.95575 1.86622 1.88625 1.94540 1.91395 1.89404 2.16121 2.09002 2.03176 1.96201 1.90323 1.91031 1.91606 1.91206 1.85720 2.11423 2.02648 2.14247 2.14007 2.07389 2.06920 1.93888 1.93702 1.94349 1.87923 1.88146 1.88106 2.06395 2.10689 2.11235 2.06777 2.10798 2.10743 1.92901 2.14339 2.21076 2.07596 2.08686 2.12036 2.00363 2.12484 2.15470 3.04508 0.01482 -1.82332 0.31314 2.34912 1.18500 -2.96173 -0.92575 -0.01704 3.13290 -3.03924 0.11070 -0.00825 3.12936 0.01110 -3.13924 -0.00147 -3.13901 3.04725 -1.08712 0.93359 -1.06631 1.08250 3.10321 1.02390 -3.11047 -1.08977 -3.10821 1.08423 -1.01355 0.98343 -1.10732 3.07810 -1.08099 3.11145 1.01368 2.15783 -1.00646 -1.96257 1.15632 0.08242 -3.08187 -3.11097 -0.98191 1.04326 1.02142 -3.13270 -1.10753 -1.01018 1.11888 -3.13913 -0.01841 3.12291 -3.13801 0.00332 -3.12448 0.00921 -0.00393 3.12975 1.04337 -1.04685 3.14073 -1.07839 3.11457 1.01897 -3.11186 1.08111 -1.01449 3.13996 -0.00053 -0.00138 3.14132 0.00258 3.14058 -3.13113 0.00687 -3.13997 -0.00015 0.00051 3.14034 3.13938 -0.00043 0.00138 -3.13843 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 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 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 -0.00002 -0.00000 0.00002 -0.00000 -0.00001 0.00001 -0.00001 0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00005 -0.00002 -0.00001 0.00003 0.00000 0.00009 0.00006 -0.00001 -0.00015 0.00002 -0.00002 -0.00004 0.00005 0.00002 -0.00003 0.00002 -0.00001 -0.00002 0.00004 -0.00001 -0.00003 0.00003 -0.00000 -0.00003 0.00002 0.00000 0.00002 -0.00001 -0.00003 -0.00000 0.00001 0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00002 0.00000 0.00021 0.00002 0.00015 0.00013 0.00014 0.00037 0.00035 0.00036 -0.00005 0.00004 -0.00025 -0.00017 0.00001 -0.00000 0.00005 -0.00004 -0.00004 -0.00002 0.00028 0.00025 0.00028 0.00021 0.00017 0.00020 0.00022 0.00018 0.00021 0.00071 0.00070 0.00070 0.00067 0.00066 0.00066 0.00076 0.00075 0.00075 0.00021 0.00004 0.00027 0.00009 0.00020 0.00002 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 -0.00004 -0.00002 -0.00001 -0.00002 -0.00016 -0.00026 0.00001 -0.00009 0.00020 0.00020 0.00004 0.00004 -0.00005 -0.00005 -0.00006 -0.00004 -0.00005 -0.00006 -0.00007 -0.00007 -0.00008 -0.00003 -0.00000 0.00007 0.00009 0.00004 0.00001 0.00004 0.00001 0.00005 0.00001 0.00002 -0.00001 -0.00010 -0.00007 -0.00007 -0.00003 -0.00004 0.00000 -0.00002 -0.00000 0.00002 -0.00000 -0.00001 0.00001 -0.00001 0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00005 -0.00002 -0.00001 0.00003 0.00000 0.00009 0.00006 -0.00001 -0.00015 0.00002 -0.00002 -0.00004 0.00005 0.00002 -0.00003 0.00002 -0.00001 -0.00002 0.00004 -0.00001 -0.00003 0.00003 -0.00000 -0.00003 0.00002 0.00000 0.00002 -0.00001 -0.00003 -0.00000 0.00001 0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00002 0.00000 0.00021 0.00002 0.00015 0.00013 0.00014 0.00037 0.00035 0.00036 -0.00005 0.00004 -0.00025 -0.00017 0.00001 -0.00000 0.00005 -0.00004 -0.00004 -0.00002 0.00028 0.00025 0.00028 0.00021 0.00017 0.00020 0.00022 0.00018 0.00021 0.00071 0.00070 0.00070 0.00067 0.00066 0.00066 0.00076 0.00075 0.00075 0.00021 0.00004 0.00027 0.00009 0.00020 0.00002 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 -0.00004 -0.00002 -0.00001 -0.00002 -0.00016 -0.00026 0.00001 -0.00009 0.00020 0.00020 0.00004 0.00004 -0.00005 -0.00005 -0.00006 -0.00004 -0.00005 -0.00006 -0.00007 -0.00007 -0.00008 -0.00003 -0.00000 0.00007 0.00009 0.00004 0.00001 0.00004 0.00001 0.00005 0.00001 0.00002 -0.00001 -0.00010 -0.00007 -0.00007 -0.00003 3.34668 3.33367 2.57364 2.76648 2.53618 2.49897 2.51099 2.57261 2.91003 2.91063 2.86975 2.06144 2.89330 2.07067 2.07113 2.05808 2.06120 2.64214 2.64909 2.89008 2.07172 2.07016 2.63496 2.62437 2.04773 2.06921 2.06927 2.06729 2.62061 2.04341 2.62793 2.04507 2.03765 2.03854 2.13431 1.90957 2.23305 1.79248 1.78995 1.92051 1.97115 1.87192 1.93273 1.86581 1.89754 1.97594 1.91881 1.88441 1.91516 1.90713 1.85843 1.95572 1.86626 1.88624 1.94537 1.91398 1.89404 2.16118 2.09004 2.03176 1.96204 1.90322 1.91027 1.91606 1.91207 1.85722 2.11420 2.02652 2.14246 2.14007 2.07390 2.06919 1.93887 1.93704 1.94349 1.87923 1.88145 1.88106 2.06395 2.10690 2.11234 2.06776 2.10798 2.10743 1.92902 2.14336 2.21077 2.07596 2.08686 2.12036 2.00361 2.12486 2.15470 3.04528 0.01484 -1.82317 0.31327 2.34925 1.18537 -2.96138 -0.92539 -0.01709 3.13294 -3.03949 0.11053 -0.00824 3.12936 0.01115 -3.13928 -0.00151 -3.13903 3.04754 -1.08687 0.93387 -1.06610 1.08268 3.10341 1.02411 -3.11029 -1.08956 -3.10750 1.08492 -1.01285 0.98410 -1.10666 3.07875 -1.08023 3.11220 1.01442 2.15804 -1.00642 -1.96230 1.15642 0.08262 -3.08184 -3.11100 -0.98193 1.04323 1.02139 -3.13273 -1.10757 -1.01020 1.11887 -3.13916 -0.01857 3.12265 -3.13800 0.00323 -3.12428 0.00941 -0.00390 3.12979 1.04332 -1.04690 3.14067 -1.07844 3.11452 1.01891 -3.11192 1.08104 -1.01457 3.13993 -0.00053 -0.00131 3.14141 0.00262 3.14058 -3.13109 0.00687 -3.13992 -0.00013 0.00053 3.14032 3.13928 -0.00050 0.00132 -3.13846 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.003202 0.000632 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.338071e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1562.4512169793 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 -0.0378653553 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.397481 0.000000 3.927542 6.589595 0.000000 4.567322 6.081448 1.361924 0.000000 4.156350 7.086280 2.194821 2.261037 0.000000 3.169645 6.089584 2.491764 3.443300 4.301667 0.000000 4.307557 6.833909 3.835224 4.761386 5.780373 1.539925 0.000000 4.150233 6.762093 1.463960 2.475451 3.615757 1.540222 2.523601 0.000000 2.766239 4.571778 2.937323 3.365862 4.413535 1.518598 2.549527 2.517033 0.000000 4.279315 6.820999 5.049900 5.958422 6.763420 2.564034 1.531062 3.906716 3.084624 0.000000 1.771012 4.012143 3.542534 3.859157 4.342814 2.573909 3.684811 3.575078 1.398158 3.828507 0.000000 4.038472 4.016982 3.618954 3.632624 5.214609 2.526643 3.092950 3.124154 1.401831 3.674474 2.379833 0.000000 5.771153 7.943175 6.351286 7.260340 8.179516 3.925157 2.543394 5.063143 4.504574 1.529368 5.311538 4.833736 0.000000 2.693360 2.720857 4.565299 4.518792 5.084432 3.861666 4.852745 4.743704 2.451250 4.860837 1.394357 2.777346 6.243209 0.000000 4.543046 2.732595 4.621606 4.320165 5.856802 3.824067 4.406001 4.402239 2.447958 4.732982 2.773537 1.388757 5.829531 2.423135 0.000000 3.645879 7.145555 1.342078 2.207025 1.328765 3.200608 4.607727 2.522024 3.671270 5.632852 3.856249 4.624829 6.997867 4.895135 5.527791 0.000000 3.989562 1.764101 5.004921 4.704717 5.781489 4.325550 5.121207 5.056689 2.807687 5.223490 2.387077 2.388314 6.450486 1.386766 1.390643 5.623407 0.000000 4.635301 6.414897 2.096537 1.322403 1.361361 4.336790 5.781550 3.507354 4.188055 6.864751 4.285543 4.636088 8.251299 4.819716 5.137121 2.098914 5.205839 0.000000 2.572916 6.546909 2.718824 3.857385 4.109302 1.090862 2.134913 2.130541 2.135315 2.761642 2.651741 3.410984 4.170642 4.043838 4.581651 2.947059 4.810222 4.477610 0.000000 5.079789 6.714087 4.146548 4.840617 6.236089 2.173201 1.095758 2.779909 2.818171 2.162795 4.122882 2.833303 2.776876 5.106592 4.110418 5.148312 5.077077 6.006615 3.048978 0.000000 4.906657 7.887939 4.044945 5.127813 5.980071 2.147994 1.096000 2.678195 3.472279 2.157062 4.559471 4.084345 2.764774 5.813667 5.436294 4.709536 6.156347 6.113888 2.452366 1.755933 0.000000 4.953094 6.660323 2.063418 2.533986 4.233460 2.187682 2.798444 1.089090 2.809064 4.253673 4.039313 2.894807 5.250667 5.018881 4.131004 3.341906 5.032106 3.786006 3.052947 2.609907 3.043408 0.000000 4.747571 7.830641 2.079351 3.236840 4.006173 2.166217 2.739371 1.090741 3.458611 4.146077 4.465958 4.131109 5.127254 5.718784 5.451059 2.789267 6.108824 4.127162 2.441000 3.107637 2.434890 1.769325 0.000000 3.807325 7.180700 5.137398 6.171623 6.602319 2.770719 2.154438 4.161949 3.393692 1.096310 3.830288 4.299408 2.162351 4.952170 5.324803 5.460457 5.582119 6.912831 2.518439 3.062264 2.504554 4.746628 4.296737 0.000000 4.041138 5.878029 5.234556 5.953028 6.852913 2.804024 2.159019 4.242417 2.737131 1.095483 3.314167 3.149467 2.158813 4.113155 3.974444 5.859766 4.376076 6.836663 3.114761 2.512496 3.061276 4.494704 4.722649 1.755152 0.000000 4.908835 4.863549 3.778811 3.812761 5.648341 2.703158 2.896160 3.002900 2.145724 3.722145 3.365988 1.083614 4.648001 3.860869 2.131104 4.960441 3.366112 4.996759 3.750789 2.289084 3.781953 2.454932 3.901078 4.522617 3.386622 0.000000 6.249062 8.883636 6.515463 7.541219 8.353572 4.234318 2.806679 5.179595 5.112002 2.177867 5.973775 5.549341 1.094982 7.035362 6.666772 7.097639 7.319937 8.521175 4.370521 3.135072 2.579507 5.424288 5.009749 2.525033 3.076018 5.277564 0.000000 6.391339 7.856665 6.587278 7.356195 8.548708 4.251671 2.806632 5.239675 4.694058 2.176556 5.650054 4.703598 1.095011 6.463931 5.634718 7.405983 6.436793 8.453089 4.737620 2.592721 3.123517 5.198298 5.377218 3.077960 2.520632 4.331594 1.768051 0.000000 6.087035 8.177674 7.213243 8.114217 8.922572 4.737277 3.497616 6.002070 5.142483 2.180401 5.738758 5.495180 1.093966 6.553946 6.333323 7.772636 6.804947 9.043292 4.857761 3.782614 3.770998 6.241671 6.104499 2.506891 2.501391 5.437706 1.768646 1.768410 0.000000 2.804979 2.865155 5.290609 5.232253 5.427095 4.730113 5.756386 5.621333 3.426367 5.631764 2.157260 3.858659 7.014561 1.081327 3.405020 5.393076 2.153676 5.295672 4.724425 6.103891 6.677865 5.989883 6.551084 5.568829 4.878679 4.942188 7.804696 7.320804 7.216063 0.000000 5.625102 2.878568 5.379808 4.927413 6.668670 4.680165 5.084418 5.109066 3.425551 5.440147 3.855738 2.153595 6.356864 3.403357 1.082206 6.389232 2.154964 5.802072 5.531661 4.584300 6.093383 4.637213 6.137528 6.153551 4.674624 2.460646 7.213396 5.987983 6.862502 4.299511 0.000000 3.558828 7.791197 2.128847 3.234014 2.153951 3.273447 4.534252 2.839623 4.021520 5.435012 4.159772 5.157257 6.751327 5.337566 6.156316 1.078276 6.212040 3.155794 2.704666 5.253848 4.471176 3.832926 2.795402 5.086781 5.801661 5.487701 6.739224 7.292753 7.479773 5.773819 7.076943 0.000000 5.381176 6.437272 3.136495 2.100845 2.153185 5.301524 6.735133 4.495352 4.962443 7.793252 4.947611 5.230069 9.184525 5.222408 5.494183 3.141105 5.478371 1.078749 5.489533 6.880193 7.123740 4.631645 5.150260 7.876946 7.676288 5.612795 9.506668 9.333793 9.960965 5.602410 6.046046 4.169368 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:.1213,.2412,2.4832;-4.4704,-.4091,-.2783;1.6848,1.9031,-.7135;.7145,2.5625,-1.4053;1.2548,3.6983,.4736;1.6174,-.5346,-.2013;2.19,-1.8979,-.6313;2.1669,.5794,-1.1121;.0991,-.511,-.1787;1.7949,-3.0414,.3069;-.6574,-.172,.9471;-.6187,-.8161,-1.3435;2.408,-4.3782,-.1127;-2.0512,-.1366,.9368;-2.0063,-.7933,-1.3953;1.9806,2.5875,.4023;-2.7071,-.4506,-.2441;.4983,3.6306,-.6562;1.9857,-.3318,.8052;1.8717,-2.1312,-1.6535;3.2824,-1.8126,-.6577;1.8665,.4313,-2.1484;3.2566,.5878,-1.065;2.1103,-2.7925,1.327;.7034,-3.1309,.3335;-.071,-1.0733,-2.2425;3.5017,-4.3256,-.1185;2.0834,-4.6596,-1.1199;2.1155,-5.1821,.5693;-2.6036,.13,1.8273;-2.5303,-1.0333,-2.3112;2.718,2.2534,1.1145;-.2227,4.3829,-.935; 0.3402516 0.2910693 0.2054600 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= 1.17D-06 NBF= 502 NBsUse= 500 1.00D-06 EigRej= 6.72D-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 -1589.34324489914 -1589.34324490 1 1.584196969377e+03 -6.865426106770e+03 2.129466915310e+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= 2.15D+02 5.52D+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= 3.09D+01 8.50D-01. 99 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.56D-01 4.44D-02. 99 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.17D-03 2.45D-03. 99 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.99D-06 2.50D-04. 88 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 6.93D-09 1.06D-05. 38 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.04D-11 3.20D-07. 3 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.19D-14 9.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 624 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 274.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.772 -14.839 235.681 16.205 27.795 278.843 325.538 -15.327 239.868 20.437 34.577 309.024 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT57376.700S 2021-07-27T21:24:39.000 -101.56228 -101.56066 -14.40382 -14.34542 -14.31448 -10.24940 -10.24769 -10.23983 -10.22264 -10.21679 -10.20173 -10.19812 -10.19146 -10.18971 -10.18838 -10.16395 -10.15848 -10.15020 -9.47685 -9.47558 -7.24134 -7.24001 -7.23176 -7.23139 -7.23049 -7.23008 -1.08687 -0.91686 -0.91012 -0.88003 -0.85483 -0.83683 -0.80925 -0.76633 -0.75445 -0.73342 -0.69450 -0.64343 -0.63143 -0.62489 -0.60530 -0.58892 -0.57388 -0.53584 -0.51929 -0.50334 -0.48784 -0.47015 -0.46586 -0.45966 -0.44236 -0.44131 -0.43150 -0.42596 -0.41513 -0.40975 -0.40585 -0.38819 -0.38127 -0.36917 -0.36375 -0.35151 -0.34460 -0.33857 -0.33109 -0.32790 -0.32640 -0.32425 -0.31587 -0.29838 -0.29553 -0.27485 -0.26623 -0.25127 -0.03507 -0.03051 -0.01057 -0.00812 0.00462 0.01220 0.01739 0.02023 0.02650 0.02981 0.03141 0.03975 0.04194 0.04472 0.04852 0.05378 0.05746 0.06201 0.06791 0.07016 0.07169 0.07523 0.08185 0.08557 0.09269 0.09677 0.09828 0.10029 0.10398 0.10679 0.11282 0.11755 0.12409 0.12636 0.13057 0.13123 0.13454 0.13728 0.14240 0.14541 0.15069 0.15580 0.15893 0.16316 0.16744 0.16912 0.17020 0.17780 0.17915 0.18403 0.18501 0.18846 0.19025 0.19340 0.19706 0.20395 0.20502 0.20552 0.20878 0.21145 0.21697 0.22031 0.22415 0.22823 0.23011 0.23224 0.23540 0.23820 0.24169 0.24544 0.24686 0.24913 0.25317 0.25586 0.25785 0.26241 0.26551 0.26767 0.27428 0.27835 0.27984 0.28115 0.28526 0.29374 0.29785 0.30088 0.30452 0.31175 0.31423 0.31567 0.32167 0.32797 0.33297 0.33668 0.33842 0.34585 0.35208 0.35689 0.37029 0.37638 0.37670 0.39710 0.40262 0.41505 0.42532 0.43341 0.43567 0.44041 0.45250 0.46365 0.46501 0.46733 0.47593 0.48665 0.49302 0.49663 0.51261 0.52032 0.52238 0.53953 0.55322 0.55952 0.56964 0.57352 0.58309 0.59019 0.59486 0.60106 0.60547 0.60855 0.61868 0.62241 0.63317 0.63459 0.64018 0.64722 0.65424 0.66151 0.66374 0.67062 0.67672 0.68043 0.68420 0.70044 0.70636 0.70823 0.71433 0.72150 0.72273 0.72827 0.74115 0.74256 0.75181 0.75571 0.76213 0.76490 0.76829 0.77656 0.78362 0.80019 0.80782 0.81475 0.82047 0.83411 0.83920 0.85028 0.86162 0.86172 0.86736 0.87707 0.87810 0.88219 0.88800 0.89750 0.90481 0.91211 0.91460 0.92013 0.93265 0.94055 0.94994 0.95795 0.96416 0.97625 0.97770 0.98460 0.99627 1.00671 1.01593 1.02130 1.02389 1.04396 1.05091 1.06381 1.07254 1.09189 1.09842 1.11306 1.12541 1.13970 1.14247 1.15198 1.17420 1.18996 1.19982 1.20851 1.22326 1.23390 1.24516 1.26031 1.27173 1.28195 1.29876 1.31422 1.32768 1.33984 1.35225 1.35529 1.36735 1.38999 1.41651 1.43353 1.46799 1.46917 1.48066 1.49834 1.52118 1.52757 1.54001 1.54713 1.56122 1.56342 1.57132 1.57468 1.59403 1.59938 1.61459 1.62086 1.62756 1.63555 1.64475 1.66316 1.66966 1.67164 1.68044 1.68586 1.69681 1.71081 1.72831 1.73941 1.74739 1.75018 1.75411 1.75865 1.76395 1.78552 1.80130 1.80776 1.81438 1.83110 1.84081 1.86381 1.86846 1.87319 1.88109 1.90283 1.90801 1.92861 1.93999 1.94849 1.96332 1.98377 1.99289 1.99650 2.02294 2.02447 2.05834 2.06353 2.08292 2.10386 2.12628 2.13470 2.14230 2.16858 2.18524 2.20017 2.21968 2.24171 2.25402 2.26924 2.27674 2.28586 2.29291 2.30062 2.31116 2.32714 2.33406 2.34932 2.36176 2.37287 2.37939 2.39312 2.40316 2.42101 2.43320 2.44502 2.45953 2.47088 2.48226 2.51765 2.52903 2.53589 2.54153 2.55022 2.56581 2.57129 2.57968 2.60012 2.60706 2.61492 2.62269 2.63246 2.63944 2.65961 2.67128 2.68137 2.69478 2.70391 2.71742 2.72736 2.73449 2.74400 2.75216 2.76608 2.77740 2.78719 2.80551 2.81161 2.82233 2.82917 2.84371 2.85251 2.86055 2.87472 2.88567 2.90508 2.91842 2.93699 2.95344 2.96023 2.97429 2.97454 3.00354 3.02578 3.03745 3.08181 3.08746 3.11732 3.13024 3.14084 3.16434 3.18883 3.21718 3.24772 3.28188 3.36315 3.40575 3.45803 3.50066 3.53942 3.55605 3.57058 3.64246 3.66885 3.67126 3.79399 3.80010 3.80257 3.82110 3.83724 3.85159 3.85441 3.87936 3.90276 3.93900 3.99874 4.05798 4.08251 4.13619 4.15371 4.18173 4.27161 4.33110 4.39528 4.46442 4.64182 4.80686 4.82748 5.08913 5.43797 9.77377 9.83904 23.52226 23.85234 23.87923 23.89439 23.91113 23.93888 23.95193 23.95285 23.95747 23.98663 24.05174 24.07384 24.15960 25.83689 26.03246 26.10509 26.33153 26.60170 26.83320 35.47652 35.53616 35.67730 215.76590 215.84462 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 0.095633 0.370043 0.225033 -0.272836 -0.266247 0.310636 -0.830147 -0.773674 1.487932 -0.221249 -0.476963 -0.863564 -0.745381 -0.240926 -0.808307 -0.060254 0.543602 -0.070661 0.166126 0.165991 0.155011 0.205349 0.208525 0.153465 0.154199 0.183366 0.145126 0.145577 0.148384 0.201580 0.187285 0.199877 0.177469 -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 0.095633 0.370043 0.225033 -0.272836 -0.266247 0.476761 -0.509145 -0.359800 1.487932 0.086416 -0.476963 -0.680197 -0.306295 -0.039346 -0.621021 0.139622 0.543602 0.106809 -0.00000 1.74560021e+00 -1.94022359e+00 -8.26965303e-01 3.08772147e+02 -1.48390208e+01 2.35680621e+02 1.62047019e+01 2.77950656e+01 2.78842581e+02 -0.0017 -0.0014 -0.0009 3.7426 5.5281 11.7488 24.7654 29.4170 47.8847 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 24.5915 29.1503 47.6247 58.0137 71.8028 82.4437 104.7872 140.7576 164.4028 169.3662 195.1163 209.2858 253.9166 273.7638 297.3000 338.9403 378.7681 391.4425 398.0627 412.1582 455.7611 524.0695 547.7757 594.2136 638.9952 662.0059 687.8618 692.7422 731.1658 745.8737 764.9141 810.6278 842.6854 881.9079 886.8288 888.2167 900.1210 908.4694 911.8664 972.1166 986.0441 1017.6006 1031.5699 1051.2149 1052.5932 1068.9444 1112.8903 1122.0905 1127.3471 1134.0872 1167.0676 1189.0586 1220.1721 1231.4064 1250.7567 1276.1088 1296.7057 1299.6118 1308.5508 1321.8654 1333.0859 1352.9918 1377.5079 1389.6019 1396.5534 1402.9316 1403.6093 1419.1390 1462.6587 1471.0202 1480.5307 1484.9596 1490.6564 1498.0218 1503.5842 1536.5385 1594.2518 1622.8228 3010.9230 3014.2304 3018.3000 3035.5294 3055.3872 3075.4998 3079.6375 3083.6494 3088.3286 3143.2399 3187.5364 3208.4009 3215.1536 3261.2367 3271.5780 7.7665 9.6499 4.4431 4.2166 6.2782 1.6444 4.3765 5.4927 5.5575 7.2137 3.5375 7.1106 1.2604 2.9044 5.1128 5.2993 2.6013 6.9484 3.9856 7.5259 3.3221 5.1336 3.7492 3.1888 3.9851 3.8013 3.4998 5.2263 4.0099 2.7824 1.3086 5.6708 1.4145 1.4373 1.4049 1.3924 1.4258 3.0891 2.9804 1.7563 1.3516 4.2803 4.0720 3.7147 3.1326 2.4426 2.5175 2.2283 1.9328 2.0953 1.6396 1.7821 2.1902 1.7647 1.4574 2.3947 1.7855 2.3764 1.3674 2.2064 1.2762 1.2594 2.0957 1.5188 1.5919 1.4510 1.4783 1.9686 1.9596 1.0592 1.0399 1.1009 1.4750 1.1043 2.2676 3.3569 6.7849 6.1203 1.0530 1.0427 1.0592 1.0991 1.1033 1.1031 1.1015 1.0614 1.0850 1.1061 1.0892 1.0953 1.0935 1.0951 1.0983 0.0028 0.0048 0.0059 0.0084 0.0191 0.0066 0.0283 0.0641 0.0885 0.1219 0.0793 0.1835 0.0479 0.1283 0.2663 0.3587 0.2199 0.6273 0.3721 0.7532 0.4066 0.8307 0.6628 0.6634 0.9587 0.9815 0.9757 1.4777 1.2630 0.9120 0.4511 2.1955 0.5918 0.6586 0.6510 0.6472 0.6806 1.5021 1.4601 0.9779 0.7742 2.6115 2.5530 2.4186 2.0449 1.6444 1.8371 1.6530 1.4473 1.5878 1.3158 1.4845 1.9212 1.5766 1.3433 2.2976 1.7688 2.3648 1.3795 2.2715 1.3363 1.3583 2.3430 1.7279 1.8293 1.6827 1.7159 2.3359 2.4700 1.3504 1.3430 1.4303 1.9310 1.4600 3.0204 4.6696 10.1603 9.4966 5.6242 5.5817 5.6855 5.9672 6.0682 6.1472 6.1552 5.9463 6.0969 6.4389 6.5200 6.6429 6.6603 6.8623 6.9262 0.5281 0.6116 1.4541 2.6120 0.3691 0.0120 0.8294 1.2363 0.2706 0.0951 0.1108 1.5117 0.0562 0.2057 0.7762 1.7985 3.3058 11.4479 3.3388 10.8993 7.1095 2.4342 0.2360 31.1012 29.0588 24.8403 41.2143 33.5252 7.8006 4.5289 1.6713 109.9318 48.0149 31.7297 18.8180 8.4736 7.4388 7.9481 3.2329 7.6637 0.7272 8.9496 28.4699 36.4079 20.3107 22.7120 23.1210 77.0197 30.1540 8.9408 4.4615 6.4884 3.0890 56.3882 4.5933 32.7880 12.8621 2.2180 2.0423 15.3567 1.4175 1.7316 6.1955 19.4645 8.7910 18.6783 19.6138 9.0517 14.7360 2.2530 12.7537 1.3502 3.6424 23.9565 140.7639 100.3768 37.5692 49.8939 29.6305 22.8602 120.8957 4.1352 39.9870 126.5698 74.1891 39.3340 34.3527 12.4965 2.6278 0.2830 2.9631 1.9599 5.2813 -0.00 0.28 -0.10 -0.00 -0.00 -0.03 -0.01 -0.03 0.06 -0.15 -0.10 0.21 0.09 -0.03 0.10 -0.00 -0.05 -0.00 0.02 -0.03 -0.03 -0.01 -0.02 0.02 -0.00 -0.06 -0.00 0.01 -0.07 -0.09 -0.00 0.09 -0.05 -0.01 -0.18 0.03 0.04 -0.05 -0.12 -0.00 0.11 -0.06 -0.01 -0.17 0.03 0.14 0.00 0.01 -0.00 -0.02 -0.02 -0.09 -0.10 0.23 -0.01 -0.07 0.01 0.06 -0.00 -0.05 0.02 -0.02 -0.00 -0.03 -0.00 0.02 -0.01 -0.02 0.01 -0.02 -0.10 -0.07 0.01 -0.09 -0.12 -0.01 -0.29 0.06 0.04 -0.03 -0.09 0.07 -0.01 -0.14 0.04 -0.08 -0.16 -0.00 0.23 -0.09 -0.01 -0.27 0.05 0.27 0.05 -0.11 -0.18 -0.14 0.33 0.06 -0.07 0.03 0.05 0.30 -0.05 -0.10 -0.06 -0.01 -0.16 -0.16 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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:-.1816,-.2021,2.4476;4.1305,1.6247,-.236;-1.2018,-2.2099,-.77;-.0812,-2.5931,-1.4425;-.3402,-3.8327,.4306;-1.7804,.1605,-.2651;-2.6805,1.3282,-.7097;-2.0047,-1.057,-1.1814;-.309,.533,-.2161;-2.6134,2.5341,.2314;.4897,.4014,.9239;.3251,1.016,-1.3693;-3.5459,3.6657,-.2034;1.8447,.7302,.9378;1.6715,1.3553,-1.3969;-1.3288,-2.9492,.3429;2.4169,1.2055,-.2325;.3924,-3.569,-.6861;-2.1009,-.1323,.7356;-2.4159,1.6376,-1.727;-3.7124,.9615,-.7547;-1.735,-.8346,-2.2129;-3.0553,-1.3489,-1.1532;-2.871,2.2104,1.2466;-1.5835,2.9047,.2766;-.2548,1.1228,-2.2785;-4.5879,3.3301,-.228;-3.288,4.023,-1.2058;-3.4849,4.5172,.4807;2.4316,.6156,1.8387;2.131,1.7246,-2.3044;-2.1402,-2.8194,1.041;1.2892,-4.1073,-.9499; Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 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 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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 CONF1 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 1562.4512169793 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 -0.0378653553 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.397481 0.000000 3.927542 6.589595 0.000000 4.567322 6.081448 1.361924 0.000000 4.156350 7.086280 2.194821 2.261037 0.000000 3.169645 6.089584 2.491764 3.443300 4.301667 0.000000 4.307557 6.833909 3.835224 4.761386 5.780373 1.539925 0.000000 4.150233 6.762093 1.463960 2.475451 3.615757 1.540222 2.523601 0.000000 2.766239 4.571778 2.937323 3.365862 4.413535 1.518598 2.549527 2.517033 0.000000 4.279315 6.820999 5.049900 5.958422 6.763420 2.564034 1.531062 3.906716 3.084624 0.000000 1.771012 4.012143 3.542534 3.859157 4.342814 2.573909 3.684811 3.575078 1.398158 3.828507 0.000000 4.038472 4.016982 3.618954 3.632624 5.214609 2.526643 3.092950 3.124154 1.401831 3.674474 2.379833 0.000000 5.771153 7.943175 6.351286 7.260340 8.179516 3.925157 2.543394 5.063143 4.504574 1.529368 5.311538 4.833736 0.000000 2.693360 2.720857 4.565299 4.518792 5.084432 3.861666 4.852745 4.743704 2.451250 4.860837 1.394357 2.777346 6.243209 0.000000 4.543046 2.732595 4.621606 4.320165 5.856802 3.824067 4.406001 4.402239 2.447958 4.732982 2.773537 1.388757 5.829531 2.423135 0.000000 3.645879 7.145555 1.342078 2.207025 1.328765 3.200608 4.607727 2.522024 3.671270 5.632852 3.856249 4.624829 6.997867 4.895135 5.527791 0.000000 3.989562 1.764101 5.004921 4.704717 5.781489 4.325550 5.121207 5.056689 2.807687 5.223490 2.387077 2.388314 6.450486 1.386766 1.390643 5.623407 0.000000 4.635301 6.414897 2.096537 1.322403 1.361361 4.336790 5.781550 3.507354 4.188055 6.864751 4.285543 4.636088 8.251299 4.819716 5.137121 2.098914 5.205839 0.000000 2.572916 6.546909 2.718824 3.857385 4.109302 1.090862 2.134913 2.130541 2.135315 2.761642 2.651741 3.410984 4.170642 4.043838 4.581651 2.947059 4.810222 4.477610 0.000000 5.079789 6.714087 4.146548 4.840617 6.236089 2.173201 1.095758 2.779909 2.818171 2.162795 4.122882 2.833303 2.776876 5.106592 4.110418 5.148312 5.077077 6.006615 3.048978 0.000000 4.906657 7.887939 4.044945 5.127813 5.980071 2.147994 1.096000 2.678195 3.472279 2.157062 4.559471 4.084345 2.764774 5.813667 5.436294 4.709536 6.156347 6.113888 2.452366 1.755933 0.000000 4.953094 6.660323 2.063418 2.533986 4.233460 2.187682 2.798444 1.089090 2.809064 4.253673 4.039313 2.894807 5.250667 5.018881 4.131004 3.341906 5.032106 3.786006 3.052947 2.609907 3.043408 0.000000 4.747571 7.830641 2.079351 3.236840 4.006173 2.166217 2.739371 1.090741 3.458611 4.146077 4.465958 4.131109 5.127254 5.718784 5.451059 2.789267 6.108824 4.127162 2.441000 3.107637 2.434890 1.769325 0.000000 3.807325 7.180700 5.137398 6.171623 6.602319 2.770719 2.154438 4.161949 3.393692 1.096310 3.830288 4.299408 2.162351 4.952170 5.324803 5.460457 5.582119 6.912831 2.518439 3.062264 2.504554 4.746628 4.296737 0.000000 4.041138 5.878029 5.234556 5.953028 6.852913 2.804024 2.159019 4.242417 2.737131 1.095483 3.314167 3.149467 2.158813 4.113155 3.974444 5.859766 4.376076 6.836663 3.114761 2.512496 3.061276 4.494704 4.722649 1.755152 0.000000 4.908835 4.863549 3.778811 3.812761 5.648341 2.703158 2.896160 3.002900 2.145724 3.722145 3.365988 1.083614 4.648001 3.860869 2.131104 4.960441 3.366112 4.996759 3.750789 2.289084 3.781953 2.454932 3.901078 4.522617 3.386622 0.000000 6.249062 8.883636 6.515463 7.541219 8.353572 4.234318 2.806679 5.179595 5.112002 2.177867 5.973775 5.549341 1.094982 7.035362 6.666772 7.097639 7.319937 8.521175 4.370521 3.135072 2.579507 5.424288 5.009749 2.525033 3.076018 5.277564 0.000000 6.391339 7.856665 6.587278 7.356195 8.548708 4.251671 2.806632 5.239675 4.694058 2.176556 5.650054 4.703598 1.095011 6.463931 5.634718 7.405983 6.436793 8.453089 4.737620 2.592721 3.123517 5.198298 5.377218 3.077960 2.520632 4.331594 1.768051 0.000000 6.087035 8.177674 7.213243 8.114217 8.922572 4.737277 3.497616 6.002070 5.142483 2.180401 5.738758 5.495180 1.093966 6.553946 6.333323 7.772636 6.804947 9.043292 4.857761 3.782614 3.770998 6.241671 6.104499 2.506891 2.501391 5.437706 1.768646 1.768410 0.000000 2.804979 2.865155 5.290609 5.232253 5.427095 4.730113 5.756386 5.621333 3.426367 5.631764 2.157260 3.858659 7.014561 1.081327 3.405020 5.393076 2.153676 5.295672 4.724425 6.103891 6.677865 5.989883 6.551084 5.568829 4.878679 4.942188 7.804696 7.320804 7.216063 0.000000 5.625102 2.878568 5.379808 4.927413 6.668670 4.680165 5.084418 5.109066 3.425551 5.440147 3.855738 2.153595 6.356864 3.403357 1.082206 6.389232 2.154964 5.802072 5.531661 4.584300 6.093383 4.637213 6.137528 6.153551 4.674624 2.460646 7.213396 5.987983 6.862502 4.299511 0.000000 3.558828 7.791197 2.128847 3.234014 2.153951 3.273447 4.534252 2.839623 4.021520 5.435012 4.159772 5.157257 6.751327 5.337566 6.156316 1.078276 6.212040 3.155794 2.704666 5.253848 4.471176 3.832926 2.795402 5.086781 5.801661 5.487701 6.739224 7.292753 7.479773 5.773819 7.076943 0.000000 5.381176 6.437272 3.136495 2.100845 2.153185 5.301524 6.735133 4.495352 4.962443 7.793252 4.947611 5.230069 9.184525 5.222408 5.494183 3.141105 5.478371 1.078749 5.489533 6.880193 7.123740 4.631645 5.150260 7.876946 7.676288 5.612795 9.506668 9.333793 9.960965 5.602410 6.046046 4.169368 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:.1213,.2412,2.4832;-4.4704,-.4091,-.2783;1.6848,1.9031,-.7135;.7145,2.5625,-1.4053;1.2548,3.6983,.4736;1.6174,-.5346,-.2013;2.19,-1.8979,-.6313;2.1669,.5794,-1.1121;.0991,-.511,-.1787;1.7949,-3.0414,.3069;-.6574,-.172,.9471;-.6187,-.8161,-1.3435;2.408,-4.3782,-.1127;-2.0512,-.1366,.9368;-2.0063,-.7933,-1.3953;1.9806,2.5875,.4023;-2.7071,-.4506,-.2441;.4983,3.6306,-.6562;1.9857,-.3318,.8052;1.8717,-2.1312,-1.6535;3.2824,-1.8126,-.6577;1.8665,.4313,-2.1484;3.2566,.5878,-1.065;2.1103,-2.7925,1.327;.7034,-3.1309,.3335;-.071,-1.0733,-2.2425;3.5017,-4.3256,-.1185;2.0834,-4.6596,-1.1199;2.1155,-5.1821,.5693;-2.6036,.13,1.8273;-2.5303,-1.0333,-2.3112;2.718,2.2534,1.1145;-.2227,4.3829,-.935; 0.3402516 0.2910693 0.2054600 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= 1.17D-06 NBF= 502 NBsUse= 500 1.00D-06 EigRej= 6.72D-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 -1589.34324489911 -1589.34324490 1 1.584196969705e+03 -6.865426106901e+03 2.129466915113e+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. PT577.700S 2021-07-27T21:25:17.000 -101.56228 -101.56066 -14.40382 -14.34542 -14.31448 -10.24940 -10.24769 -10.23983 -10.22264 -10.21679 -10.20173 -10.19812 -10.19147 -10.18971 -10.18838 -10.16395 -10.15848 -10.15020 -9.47685 -9.47558 -7.24134 -7.24001 -7.23176 -7.23139 -7.23049 -7.23008 -1.08687 -0.91686 -0.91012 -0.88003 -0.85483 -0.83683 -0.80925 -0.76633 -0.75445 -0.73342 -0.69450 -0.64343 -0.63143 -0.62489 -0.60530 -0.58892 -0.57388 -0.53584 -0.51929 -0.50334 -0.48784 -0.47015 -0.46586 -0.45966 -0.44236 -0.44131 -0.43150 -0.42596 -0.41513 -0.40975 -0.40585 -0.38819 -0.38127 -0.36917 -0.36375 -0.35151 -0.34460 -0.33857 -0.33109 -0.32790 -0.32640 -0.32425 -0.31587 -0.29838 -0.29553 -0.27485 -0.26623 -0.25127 -0.03507 -0.03051 -0.01057 -0.00812 0.00462 0.01220 0.01739 0.02023 0.02650 0.02981 0.03141 0.03975 0.04194 0.04472 0.04852 0.05378 0.05746 0.06201 0.06791 0.07016 0.07169 0.07523 0.08185 0.08557 0.09269 0.09677 0.09828 0.10029 0.10398 0.10679 0.11282 0.11755 0.12409 0.12636 0.13057 0.13123 0.13454 0.13728 0.14240 0.14541 0.15069 0.15580 0.15893 0.16316 0.16744 0.16912 0.17020 0.17780 0.17915 0.18403 0.18501 0.18846 0.19025 0.19340 0.19706 0.20395 0.20502 0.20552 0.20878 0.21145 0.21697 0.22031 0.22415 0.22823 0.23011 0.23224 0.23540 0.23820 0.24169 0.24544 0.24686 0.24913 0.25317 0.25586 0.25785 0.26241 0.26551 0.26767 0.27428 0.27835 0.27984 0.28115 0.28526 0.29374 0.29785 0.30088 0.30452 0.31175 0.31423 0.31567 0.32167 0.32797 0.33297 0.33668 0.33842 0.34585 0.35208 0.35689 0.37029 0.37638 0.37670 0.39710 0.40262 0.41505 0.42532 0.43341 0.43567 0.44041 0.45250 0.46365 0.46501 0.46733 0.47593 0.48665 0.49302 0.49663 0.51261 0.52032 0.52238 0.53953 0.55322 0.55952 0.56964 0.57352 0.58309 0.59019 0.59486 0.60106 0.60547 0.60855 0.61868 0.62241 0.63317 0.63459 0.64018 0.64722 0.65424 0.66151 0.66374 0.67062 0.67672 0.68043 0.68420 0.70044 0.70636 0.70823 0.71433 0.72150 0.72273 0.72827 0.74115 0.74256 0.75181 0.75571 0.76213 0.76490 0.76829 0.77656 0.78362 0.80019 0.80782 0.81475 0.82047 0.83411 0.83920 0.85028 0.86162 0.86172 0.86736 0.87707 0.87810 0.88219 0.88800 0.89750 0.90481 0.91211 0.91460 0.92013 0.93265 0.94055 0.94994 0.95795 0.96416 0.97625 0.97770 0.98460 0.99627 1.00671 1.01593 1.02130 1.02389 1.04396 1.05091 1.06381 1.07254 1.09189 1.09842 1.11306 1.12541 1.13970 1.14247 1.15198 1.17420 1.18996 1.19982 1.20851 1.22326 1.23390 1.24516 1.26031 1.27173 1.28195 1.29876 1.31422 1.32768 1.33984 1.35225 1.35529 1.36735 1.38999 1.41651 1.43353 1.46799 1.46917 1.48066 1.49834 1.52118 1.52757 1.54001 1.54713 1.56122 1.56342 1.57132 1.57468 1.59403 1.59938 1.61459 1.62086 1.62756 1.63555 1.64475 1.66316 1.66966 1.67164 1.68044 1.68586 1.69681 1.71081 1.72831 1.73941 1.74739 1.75018 1.75411 1.75865 1.76395 1.78552 1.80130 1.80776 1.81438 1.83110 1.84081 1.86381 1.86846 1.87319 1.88109 1.90283 1.90801 1.92861 1.93999 1.94849 1.96332 1.98377 1.99289 1.99650 2.02294 2.02447 2.05834 2.06353 2.08292 2.10386 2.12628 2.13470 2.14230 2.16858 2.18524 2.20017 2.21968 2.24171 2.25402 2.26924 2.27674 2.28586 2.29291 2.30062 2.31116 2.32714 2.33406 2.34932 2.36176 2.37287 2.37939 2.39312 2.40316 2.42101 2.43320 2.44502 2.45953 2.47088 2.48226 2.51765 2.52903 2.53589 2.54153 2.55022 2.56581 2.57129 2.57968 2.60012 2.60706 2.61492 2.62269 2.63246 2.63944 2.65961 2.67128 2.68137 2.69478 2.70391 2.71742 2.72736 2.73449 2.74400 2.75216 2.76608 2.77740 2.78719 2.80551 2.81161 2.82233 2.82917 2.84371 2.85251 2.86055 2.87472 2.88567 2.90508 2.91842 2.93699 2.95344 2.96023 2.97429 2.97454 3.00354 3.02578 3.03745 3.08181 3.08746 3.11732 3.13024 3.14084 3.16434 3.18883 3.21718 3.24772 3.28188 3.36315 3.40575 3.45803 3.50066 3.53942 3.55605 3.57058 3.64246 3.66885 3.67126 3.79399 3.80010 3.80257 3.82110 3.83724 3.85159 3.85441 3.87936 3.90276 3.93900 3.99874 4.05798 4.08251 4.13619 4.15371 4.18173 4.27161 4.33110 4.39528 4.46442 4.64182 4.80686 4.82748 5.08913 5.43797 9.77377 9.83904 23.52226 23.85234 23.87923 23.89439 23.91113 23.93888 23.95193 23.95285 23.95747 23.98663 24.05174 24.07384 24.15960 25.83689 26.03246 26.10509 26.33153 26.60170 26.83320 35.47652 35.53616 35.67730 215.76590 215.84462 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 0.095633 0.370043 0.225033 -0.272836 -0.266248 0.310636 -0.830147 -0.773674 1.487932 -0.221249 -0.476963 -0.863564 -0.745381 -0.240926 -0.808307 -0.060254 0.543601 -0.070661 0.166126 0.165991 0.155011 0.205349 0.208525 0.153465 0.154199 0.183366 0.145126 0.145577 0.148384 0.201580 0.187285 0.199877 0.177469 -0.00000 4.4369 -4.9316 -2.1019 6.9588 -116.1058 -139.1777 -122.0452 -5.7880 -1.3417 0.9779 9.6704 -13.4014 3.7310 -5.7880 -1.3417 0.9779 67.1467 -55.8139 -3.1358 -31.5941 7.9772 6.1673 -6.6532 -19.4707 -19.4770 -2.8021 -3505.4208 -3525.6393 -1071.2489 17.1409 -7.2094 -141.3812 -132.6829 17.9045 44.7948 -1164.6467 -726.1445 -760.6350 11.6445 0.0442 3.7836 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-307 PAULAPLA 2021-07-27T00:00:00.000 0 Wavefunction penconazoleCONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1589.3432449 RMSD=4.701e-09 Dipole=-2.1756795,1.4197672,-0.8637952 Quadrupole=8.1480435,-10.9632695,2.8152259,0.5992228,1.2480274,-0.4481715 PG=C01 [X(C13H15Cl2N3)] 0 -0.1815542803 -0.2020928282 2.447617108 0 4.130504384 1.6246899348 -0.2360029641 0 -1.2017717531 -2.2099424555 -0.7700339751 0 -0.0811716418 -2.5931397447 -1.4425299981 0 -0.3402248691 -3.8327465128 0.4305839974 0 -1.7803707023 0.1605370747 -0.2651181379 0 -2.6805214442 1.3282207927 -0.7096529865 0 -2.0046954197 -1.0570008949 -1.1813944153 0 -0.3089843419 0.5330416492 -0.2161049944 0 -2.6134245934 2.5340994567 0.2313604628 0 0.4897017833 0.4013880578 0.9239011917 0 0.3250867334 1.0159531824 -1.3693098124 0 -3.5459141846 3.6656618447 -0.2033757794 0 1.8446647172 0.7301929063 0.9378255479 0 1.6714695781 1.3552762621 -1.3968814698 0 -1.3287682615 -2.9491699669 0.3428844849 0 2.4169336255 1.205505756 -0.2325193792 0 0.3923787562 -3.56902801 -0.6861295749 0 -2.1009424349 -0.1323144885 0.7356076499 0 -2.4159315344 1.6376474368 -1.7269690318 0 -3.7123769265 0.9615251807 -0.7546580384 0 -1.734990474 -0.8345683804 -2.2128501554 0 -3.0552751739 -1.3488981891 -1.1532160961 0 -2.8710071974 2.2104164064 1.2466317701 0 -1.5835199796 2.9046805763 0.2766159315 0 -0.2547565425 1.1227999615 -2.2784767153 0 -4.5879054015 3.3300511151 -0.2279772294 0 -3.2880322725 4.023023012 -1.205792732 0 -3.4848942806 4.5171535347 0.4807291143 0 2.4316061198 0.6155606359 1.838729198 0 2.1310263612 1.7245863317 -2.3043984077 0 -2.1402296139 -2.8193967347 1.0410025636 0 1.289244383 -4.1073358894 -0.9498641405 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:-.1816,-.2021,2.4476;4.1305,1.6247,-.236;-1.2018,-2.2099,-.77;-.0812,-2.5931,-1.4425;-.3402,-3.8327,.4306;-1.7804,.1605,-.2651;-2.6805,1.3282,-.7097;-2.0047,-1.057,-1.1814;-.309,.533,-.2161;-2.6134,2.5341,.2314;.4897,.4014,.9239;.3251,1.016,-1.3693;-3.5459,3.6657,-.2034;1.8447,.7302,.9378;1.6715,1.3553,-1.3969;-1.3288,-2.9492,.3429;2.4169,1.2055,-.2325;.3924,-3.569,-.6861;-2.1009,-.1323,.7356;-2.4159,1.6376,-1.727;-3.7124,.9615,-.7547;-1.735,-.8346,-2.2128;-3.0553,-1.3489,-1.1532;-2.871,2.2104,1.2466;-1.5835,2.9047,.2766;-.2548,1.1228,-2.2785;-4.5879,3.3301,-.228;-3.288,4.023,-1.2058;-3.4849,4.5172,.4807;2.4316,.6156,1.8387;2.131,1.7246,-2.3044;-2.1402,-2.8194,1.041;1.2892,-4.1073,-.9499; oldchk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/water/CONF1/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 CONF1 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 1562.4512169793 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 -0.0378653553 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.397481 0.000000 3.927542 6.589595 0.000000 4.567322 6.081448 1.361924 0.000000 4.156350 7.086280 2.194821 2.261037 0.000000 3.169645 6.089584 2.491764 3.443300 4.301667 0.000000 4.307557 6.833909 3.835224 4.761386 5.780373 1.539925 0.000000 4.150233 6.762093 1.463960 2.475451 3.615757 1.540222 2.523601 0.000000 2.766239 4.571778 2.937323 3.365862 4.413535 1.518598 2.549527 2.517033 0.000000 4.279315 6.820999 5.049900 5.958422 6.763420 2.564034 1.531062 3.906716 3.084624 0.000000 1.771012 4.012143 3.542534 3.859157 4.342814 2.573909 3.684811 3.575078 1.398158 3.828507 0.000000 4.038472 4.016982 3.618954 3.632624 5.214609 2.526643 3.092950 3.124154 1.401831 3.674474 2.379833 0.000000 5.771153 7.943175 6.351286 7.260340 8.179516 3.925157 2.543394 5.063143 4.504574 1.529368 5.311538 4.833736 0.000000 2.693360 2.720857 4.565299 4.518792 5.084432 3.861666 4.852745 4.743704 2.451250 4.860837 1.394357 2.777346 6.243209 0.000000 4.543046 2.732595 4.621606 4.320165 5.856802 3.824067 4.406001 4.402239 2.447958 4.732982 2.773537 1.388757 5.829531 2.423135 0.000000 3.645879 7.145555 1.342078 2.207025 1.328765 3.200608 4.607727 2.522024 3.671270 5.632852 3.856249 4.624829 6.997867 4.895135 5.527791 0.000000 3.989562 1.764101 5.004921 4.704717 5.781489 4.325550 5.121207 5.056689 2.807687 5.223490 2.387077 2.388314 6.450486 1.386766 1.390643 5.623407 0.000000 4.635301 6.414897 2.096537 1.322403 1.361361 4.336790 5.781550 3.507354 4.188055 6.864751 4.285543 4.636088 8.251299 4.819716 5.137121 2.098914 5.205839 0.000000 2.572916 6.546909 2.718824 3.857385 4.109302 1.090862 2.134913 2.130541 2.135315 2.761642 2.651741 3.410984 4.170642 4.043838 4.581651 2.947059 4.810222 4.477610 0.000000 5.079789 6.714087 4.146548 4.840617 6.236089 2.173201 1.095758 2.779909 2.818171 2.162795 4.122882 2.833303 2.776876 5.106592 4.110418 5.148312 5.077077 6.006615 3.048978 0.000000 4.906657 7.887939 4.044945 5.127813 5.980071 2.147994 1.096000 2.678195 3.472279 2.157062 4.559471 4.084345 2.764774 5.813667 5.436294 4.709536 6.156347 6.113888 2.452366 1.755933 0.000000 4.953094 6.660323 2.063418 2.533986 4.233460 2.187682 2.798444 1.089090 2.809064 4.253673 4.039313 2.894807 5.250667 5.018881 4.131004 3.341906 5.032106 3.786006 3.052947 2.609907 3.043408 0.000000 4.747571 7.830641 2.079351 3.236840 4.006173 2.166217 2.739371 1.090741 3.458611 4.146077 4.465958 4.131109 5.127254 5.718784 5.451059 2.789267 6.108824 4.127162 2.441000 3.107637 2.434890 1.769325 0.000000 3.807325 7.180700 5.137398 6.171623 6.602319 2.770719 2.154438 4.161949 3.393692 1.096310 3.830288 4.299408 2.162351 4.952170 5.324803 5.460457 5.582119 6.912831 2.518439 3.062264 2.504554 4.746628 4.296737 0.000000 4.041138 5.878029 5.234556 5.953028 6.852913 2.804024 2.159019 4.242417 2.737131 1.095483 3.314167 3.149467 2.158813 4.113155 3.974444 5.859766 4.376076 6.836663 3.114761 2.512496 3.061276 4.494704 4.722649 1.755152 0.000000 4.908835 4.863549 3.778811 3.812761 5.648341 2.703158 2.896160 3.002900 2.145724 3.722145 3.365988 1.083614 4.648001 3.860869 2.131104 4.960441 3.366112 4.996759 3.750789 2.289084 3.781953 2.454932 3.901078 4.522617 3.386622 0.000000 6.249062 8.883636 6.515463 7.541219 8.353572 4.234318 2.806679 5.179595 5.112002 2.177867 5.973775 5.549341 1.094982 7.035362 6.666772 7.097639 7.319937 8.521175 4.370521 3.135072 2.579507 5.424288 5.009749 2.525033 3.076018 5.277564 0.000000 6.391339 7.856665 6.587278 7.356195 8.548708 4.251671 2.806632 5.239675 4.694058 2.176556 5.650054 4.703598 1.095011 6.463931 5.634718 7.405983 6.436793 8.453089 4.737620 2.592721 3.123517 5.198298 5.377218 3.077960 2.520632 4.331594 1.768051 0.000000 6.087035 8.177674 7.213243 8.114217 8.922572 4.737277 3.497616 6.002070 5.142483 2.180401 5.738758 5.495180 1.093966 6.553946 6.333323 7.772636 6.804947 9.043292 4.857761 3.782614 3.770998 6.241671 6.104499 2.506891 2.501391 5.437706 1.768646 1.768410 0.000000 2.804979 2.865155 5.290609 5.232253 5.427095 4.730113 5.756386 5.621333 3.426367 5.631764 2.157260 3.858659 7.014561 1.081327 3.405020 5.393076 2.153676 5.295672 4.724425 6.103891 6.677865 5.989883 6.551084 5.568829 4.878679 4.942188 7.804696 7.320804 7.216063 0.000000 5.625102 2.878568 5.379808 4.927413 6.668670 4.680165 5.084418 5.109066 3.425551 5.440147 3.855738 2.153595 6.356864 3.403357 1.082206 6.389232 2.154964 5.802072 5.531661 4.584300 6.093383 4.637213 6.137528 6.153551 4.674624 2.460646 7.213396 5.987983 6.862502 4.299511 0.000000 3.558828 7.791197 2.128847 3.234014 2.153951 3.273447 4.534252 2.839623 4.021520 5.435012 4.159772 5.157257 6.751327 5.337566 6.156316 1.078276 6.212040 3.155794 2.704666 5.253848 4.471176 3.832926 2.795402 5.086781 5.801661 5.487701 6.739224 7.292753 7.479773 5.773819 7.076943 0.000000 5.381176 6.437272 3.136495 2.100845 2.153185 5.301524 6.735133 4.495352 4.962443 7.793252 4.947611 5.230069 9.184525 5.222408 5.494183 3.141105 5.478371 1.078749 5.489533 6.880193 7.123740 4.631645 5.150260 7.876946 7.676288 5.612795 9.506668 9.333793 9.960965 5.602410 6.046046 4.169368 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:.1213,.2412,2.4832;-4.4704,-.4091,-.2783;1.6848,1.9031,-.7135;.7145,2.5625,-1.4053;1.2548,3.6983,.4736;1.6174,-.5346,-.2013;2.19,-1.8979,-.6313;2.1669,.5794,-1.1121;.0991,-.511,-.1787;1.7949,-3.0414,.3069;-.6574,-.172,.9471;-.6187,-.8161,-1.3435;2.408,-4.3782,-.1127;-2.0512,-.1366,.9368;-2.0063,-.7933,-1.3953;1.9806,2.5875,.4023;-2.7071,-.4506,-.2441;.4983,3.6306,-.6562;1.9857,-.3318,.8052;1.8717,-2.1312,-1.6535;3.2824,-1.8126,-.6577;1.8665,.4313,-2.1484;3.2566,.5878,-1.065;2.1103,-2.7925,1.327;.7034,-3.1309,.3335;-.071,-1.0733,-2.2425;3.5017,-4.3256,-.1185;2.0834,-4.6596,-1.1199;2.1155,-5.1821,.5693;-2.6036,.13,1.8273;-2.5303,-1.0333,-2.3112;2.718,2.2534,1.1145;-.2227,4.3829,-.935; 0.3402516 0.2910693 0.2054600 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= 1.17D-06 NBF= 502 NBsUse= 500 1.00D-06 EigRej= 6.72D-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 -1589.34324489911 -1589.34324490 1 1.584196969705e+03 -6.865426106901e+03 2.129466915113e+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 4.9716 249.38 0.0117 0.000 73 75 0.15964 73 76 -0.34558 74 75 0.56136 74 76 0.18323 -1589.16054065 2 Singlet-A 5.4763 226.40 0.1097 0.000 73 75 0.30211 74 75 -0.24286 74 76 0.57458 3 Singlet-A 5.6046 221.22 0.0002 0.000 74 77 0.50043 74 78 0.47574 4 Singlet-A 5.8102 213.39 0.0255 0.000 72 75 0.63562 73 76 0.19910 74 75 0.14203 74 76 0.13876 5 Singlet-A 5.9065 209.91 0.0237 0.000 72 75 0.10781 72 76 -0.29836 73 75 0.33057 73 76 0.10594 74 77 -0.35567 74 78 0.36588 6 Singlet-A 5.9299 209.08 0.0185 0.000 72 76 0.49920 73 75 -0.18144 74 77 -0.30887 74 78 0.32060 7 Singlet-A 5.9631 207.92 0.0003 0.000 73 77 0.48764 73 78 0.47679 8 Singlet-A 6.1440 201.80 0.3595 0.000 72 75 -0.24494 72 76 -0.18831 73 75 -0.26242 73 76 0.43500 74 75 0.23509 74 76 0.20594 9 Singlet-A 6.1757 200.76 0.5505 0.000 72 75 -0.10648 72 76 0.32460 73 75 0.37644 73 76 0.32657 74 75 0.17695 74 76 -0.20478 74 77 0.10215 10 Singlet-A 6.2305 199.00 0.0070 0.000 74 78 -0.10170 74 79 0.67527 PT24999.100S 2021-07-27T21:51:25.000 -101.56228 -101.56066 -14.40382 -14.34542 -14.31448 -10.24940 -10.24769 -10.23983 -10.22264 -10.21679 -10.20173 -10.19812 -10.19147 -10.18971 -10.18838 -10.16395 -10.15848 -10.15020 -9.47685 -9.47558 -7.24134 -7.24001 -7.23176 -7.23139 -7.23049 -7.23008 -1.08687 -0.91686 -0.91012 -0.88003 -0.85483 -0.83683 -0.80925 -0.76633 -0.75445 -0.73342 -0.69450 -0.64343 -0.63143 -0.62489 -0.60530 -0.58892 -0.57388 -0.53584 -0.51929 -0.50334 -0.48784 -0.47015 -0.46586 -0.45966 -0.44236 -0.44131 -0.43150 -0.42596 -0.41513 -0.40975 -0.40585 -0.38819 -0.38127 -0.36917 -0.36375 -0.35151 -0.34460 -0.33857 -0.33109 -0.32790 -0.32640 -0.32425 -0.31587 -0.29838 -0.29553 -0.27485 -0.26623 -0.25127 -0.03507 -0.03051 -0.01057 -0.00812 0.00462 0.01220 0.01739 0.02023 0.02650 0.02981 0.03141 0.03975 0.04194 0.04472 0.04852 0.05378 0.05746 0.06201 0.06791 0.07016 0.07169 0.07523 0.08185 0.08557 0.09269 0.09677 0.09828 0.10029 0.10398 0.10679 0.11282 0.11755 0.12409 0.12636 0.13057 0.13123 0.13454 0.13728 0.14240 0.14541 0.15069 0.15580 0.15893 0.16316 0.16744 0.16912 0.17020 0.17780 0.17915 0.18403 0.18501 0.18846 0.19025 0.19340 0.19706 0.20395 0.20502 0.20552 0.20878 0.21145 0.21697 0.22031 0.22415 0.22823 0.23011 0.23224 0.23540 0.23820 0.24169 0.24544 0.24686 0.24913 0.25317 0.25586 0.25785 0.26241 0.26551 0.26767 0.27428 0.27835 0.27984 0.28115 0.28526 0.29374 0.29785 0.30088 0.30452 0.31175 0.31423 0.31567 0.32167 0.32797 0.33297 0.33668 0.33842 0.34585 0.35208 0.35689 0.37029 0.37638 0.37670 0.39710 0.40262 0.41505 0.42532 0.43341 0.43567 0.44041 0.45250 0.46365 0.46501 0.46733 0.47593 0.48665 0.49302 0.49663 0.51261 0.52032 0.52238 0.53953 0.55322 0.55952 0.56964 0.57352 0.58309 0.59019 0.59486 0.60106 0.60547 0.60855 0.61868 0.62241 0.63317 0.63459 0.64018 0.64722 0.65424 0.66151 0.66374 0.67062 0.67672 0.68043 0.68420 0.70044 0.70636 0.70823 0.71433 0.72150 0.72273 0.72827 0.74115 0.74256 0.75181 0.75571 0.76213 0.76490 0.76829 0.77656 0.78362 0.80019 0.80782 0.81475 0.82047 0.83411 0.83920 0.85028 0.86162 0.86172 0.86736 0.87707 0.87810 0.88219 0.88800 0.89750 0.90481 0.91211 0.91460 0.92013 0.93265 0.94055 0.94994 0.95795 0.96416 0.97625 0.97770 0.98460 0.99627 1.00671 1.01593 1.02130 1.02389 1.04396 1.05091 1.06381 1.07254 1.09189 1.09842 1.11306 1.12541 1.13970 1.14247 1.15198 1.17420 1.18996 1.19982 1.20851 1.22326 1.23390 1.24516 1.26031 1.27173 1.28195 1.29876 1.31422 1.32768 1.33984 1.35225 1.35529 1.36735 1.38999 1.41651 1.43353 1.46799 1.46917 1.48066 1.49834 1.52118 1.52757 1.54001 1.54713 1.56122 1.56342 1.57132 1.57468 1.59403 1.59938 1.61459 1.62086 1.62756 1.63555 1.64475 1.66316 1.66966 1.67164 1.68044 1.68586 1.69681 1.71081 1.72831 1.73941 1.74739 1.75018 1.75411 1.75865 1.76395 1.78552 1.80130 1.80776 1.81438 1.83110 1.84081 1.86381 1.86846 1.87319 1.88109 1.90283 1.90801 1.92861 1.93999 1.94849 1.96332 1.98377 1.99289 1.99650 2.02294 2.02447 2.05834 2.06353 2.08292 2.10386 2.12628 2.13470 2.14230 2.16858 2.18524 2.20017 2.21968 2.24171 2.25402 2.26924 2.27674 2.28586 2.29291 2.30062 2.31116 2.32714 2.33406 2.34932 2.36176 2.37287 2.37939 2.39312 2.40316 2.42101 2.43320 2.44502 2.45953 2.47088 2.48226 2.51765 2.52903 2.53589 2.54153 2.55022 2.56581 2.57129 2.57968 2.60012 2.60706 2.61492 2.62269 2.63246 2.63944 2.65961 2.67128 2.68137 2.69478 2.70391 2.71742 2.72736 2.73449 2.74400 2.75216 2.76608 2.77740 2.78719 2.80551 2.81161 2.82233 2.82917 2.84371 2.85251 2.86055 2.87472 2.88567 2.90508 2.91842 2.93699 2.95344 2.96023 2.97429 2.97454 3.00354 3.02578 3.03745 3.08181 3.08746 3.11732 3.13024 3.14084 3.16434 3.18883 3.21718 3.24772 3.28188 3.36315 3.40575 3.45803 3.50066 3.53942 3.55605 3.57058 3.64246 3.66885 3.67126 3.79399 3.80010 3.80257 3.82110 3.83724 3.85159 3.85441 3.87936 3.90276 3.93900 3.99874 4.05798 4.08251 4.13619 4.15371 4.18173 4.27161 4.33110 4.39528 4.46442 4.64182 4.80686 4.82748 5.08913 5.43797 9.77377 9.83904 23.52226 23.85234 23.87923 23.89439 23.91113 23.93888 23.95193 23.95285 23.95747 23.98663 24.05174 24.07384 24.15960 25.83689 26.03246 26.10509 26.33153 26.60170 26.83320 35.47652 35.53616 35.67730 215.76590 215.84462 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 0.095633 0.370043 0.225033 -0.272836 -0.266248 0.310636 -0.830147 -0.773674 1.487932 -0.221249 -0.476963 -0.863564 -0.745381 -0.240926 -0.808307 -0.060254 0.543601 -0.070661 0.166126 0.165991 0.155011 0.205349 0.208525 0.153465 0.154199 0.183366 0.145126 0.145577 0.148384 0.201580 0.187285 0.199877 0.177469 -0.00000 4.4369 -4.9316 -2.1019 6.9588 -116.1058 -139.1777 -122.0452 -5.7880 -1.3417 0.9779 9.6704 -13.4014 3.7310 -5.7880 -1.3417 0.9779 67.1467 -55.8139 -3.1358 -31.5941 7.9772 6.1673 -6.6532 -19.4707 -19.4770 -2.8021 -3505.4208 -3525.6393 -1071.2489 17.1409 -7.2094 -141.3812 -132.6829 17.9045 44.7948 -1164.6467 -726.1445 -760.6350 11.6445 0.0442 3.7836 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-307 PAULAPLA 2021-07-27T00:00:00.000 0 Electronic spectrum penconazole CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1589.3432449 RMSD=5.619e-09 PG=C01 [X(C13H15Cl2N3)] 0 -0.1815542803 -0.2020928282 2.447617108 0 4.130504384 1.6246899348 -0.2360029641 0 -1.2017717531 -2.2099424555 -0.7700339751 0 -0.0811716418 -2.5931397447 -1.4425299981 0 -0.3402248691 -3.8327465128 0.4305839974 0 -1.7803707023 0.1605370747 -0.2651181379 0 -2.6805214442 1.3282207927 -0.7096529865 0 -2.0046954197 -1.0570008949 -1.1813944153 0 -0.3089843419 0.5330416492 -0.2161049944 0 -2.6134245934 2.5340994567 0.2313604628 0 0.4897017833 0.4013880578 0.9239011917 0 0.3250867334 1.0159531824 -1.3693098124 0 -3.5459141846 3.6656618447 -0.2033757794 0 1.8446647172 0.7301929063 0.9378255479 0 1.6714695781 1.3552762621 -1.3968814698 0 -1.3287682615 -2.9491699669 0.3428844849 0 2.4169336255 1.205505756 -0.2325193792 0 0.3923787562 -3.56902801 -0.6861295749 0 -2.1009424349 -0.1323144885 0.7356076499 0 -2.4159315344 1.6376474368 -1.7269690318 0 -3.7123769265 0.9615251807 -0.7546580384 0 -1.734990474 -0.8345683804 -2.2128501554 0 -3.0552751739 -1.3488981891 -1.1532160961 0 -2.8710071974 2.2104164064 1.2466317701 0 -1.5835199796 2.9046805763 0.2766159315 0 -0.2547565425 1.1227999615 -2.2784767153 0 -4.5879054015 3.3300511151 -0.2279772294 0 -3.2880322725 4.023023012 -1.205792732 0 -3.4848942806 4.5171535347 0.4807291143 0 2.4316061198 0.6155606359 1.838729198 0 2.1310263612 1.7245863317 -2.3043984077 0 -2.1402296139 -2.8193967347 1.0410025636 0 1.289244383 -4.1073358894 -0.9498641405 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:-.1816,-.2021,2.4476;4.1305,1.6247,-.236;-1.2018,-2.2099,-.77;-.0812,-2.5931,-1.4425;-.3402,-3.8327,.4306;-1.7804,.1605,-.2651;-2.6805,1.3282,-.7097;-2.0047,-1.057,-1.1814;-.309,.533,-.2161;-2.6134,2.5341,.2314;.4897,.4014,.9239;.3251,1.016,-1.3693;-3.5459,3.6657,-.2034;1.8447,.7302,.9378;1.6715,1.3553,-1.3969;-1.3288,-2.9492,.3429;2.4169,1.2055,-.2325;.3924,-3.569,-.6861;-2.1009,-.1323,.7356;-2.4159,1.6376,-1.727;-3.7124,.9615,-.7547;-1.735,-.8346,-2.2128;-3.0553,-1.3489,-1.1532;-2.871,2.2104,1.2466;-1.5835,2.9047,.2766;-.2548,1.1228,-2.2785;-4.5879,3.3301,-.228;-3.288,4.023,-1.2058;-3.4849,4.5172,.4807;2.4316,.6156,1.8387;2.131,1.7246,-2.3044;-2.1402,-2.8194,1.041;1.2892,-4.1073,-.9499; oldchk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/water/CONF1/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 CONF1 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 1562.4512169793 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 -0.0378653553 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.397481 0.000000 3.927542 6.589595 0.000000 4.567322 6.081448 1.361924 0.000000 4.156350 7.086280 2.194821 2.261037 0.000000 3.169645 6.089584 2.491764 3.443300 4.301667 0.000000 4.307557 6.833909 3.835224 4.761386 5.780373 1.539925 0.000000 4.150233 6.762093 1.463960 2.475451 3.615757 1.540222 2.523601 0.000000 2.766239 4.571778 2.937323 3.365862 4.413535 1.518598 2.549527 2.517033 0.000000 4.279315 6.820999 5.049900 5.958422 6.763420 2.564034 1.531062 3.906716 3.084624 0.000000 1.771012 4.012143 3.542534 3.859157 4.342814 2.573909 3.684811 3.575078 1.398158 3.828507 0.000000 4.038472 4.016982 3.618954 3.632624 5.214609 2.526643 3.092950 3.124154 1.401831 3.674474 2.379833 0.000000 5.771153 7.943175 6.351286 7.260340 8.179516 3.925157 2.543394 5.063143 4.504574 1.529368 5.311538 4.833736 0.000000 2.693360 2.720857 4.565299 4.518792 5.084432 3.861666 4.852745 4.743704 2.451250 4.860837 1.394357 2.777346 6.243209 0.000000 4.543046 2.732595 4.621606 4.320165 5.856802 3.824067 4.406001 4.402239 2.447958 4.732982 2.773537 1.388757 5.829531 2.423135 0.000000 3.645879 7.145555 1.342078 2.207025 1.328765 3.200608 4.607727 2.522024 3.671270 5.632852 3.856249 4.624829 6.997867 4.895135 5.527791 0.000000 3.989562 1.764101 5.004921 4.704717 5.781489 4.325550 5.121207 5.056689 2.807687 5.223490 2.387077 2.388314 6.450486 1.386766 1.390643 5.623407 0.000000 4.635301 6.414897 2.096537 1.322403 1.361361 4.336790 5.781550 3.507354 4.188055 6.864751 4.285543 4.636088 8.251299 4.819716 5.137121 2.098914 5.205839 0.000000 2.572916 6.546909 2.718824 3.857385 4.109302 1.090862 2.134913 2.130541 2.135315 2.761642 2.651741 3.410984 4.170642 4.043838 4.581651 2.947059 4.810222 4.477610 0.000000 5.079789 6.714087 4.146548 4.840617 6.236089 2.173201 1.095758 2.779909 2.818171 2.162795 4.122882 2.833303 2.776876 5.106592 4.110418 5.148312 5.077077 6.006615 3.048978 0.000000 4.906657 7.887939 4.044945 5.127813 5.980071 2.147994 1.096000 2.678195 3.472279 2.157062 4.559471 4.084345 2.764774 5.813667 5.436294 4.709536 6.156347 6.113888 2.452366 1.755933 0.000000 4.953094 6.660323 2.063418 2.533986 4.233460 2.187682 2.798444 1.089090 2.809064 4.253673 4.039313 2.894807 5.250667 5.018881 4.131004 3.341906 5.032106 3.786006 3.052947 2.609907 3.043408 0.000000 4.747571 7.830641 2.079351 3.236840 4.006173 2.166217 2.739371 1.090741 3.458611 4.146077 4.465958 4.131109 5.127254 5.718784 5.451059 2.789267 6.108824 4.127162 2.441000 3.107637 2.434890 1.769325 0.000000 3.807325 7.180700 5.137398 6.171623 6.602319 2.770719 2.154438 4.161949 3.393692 1.096310 3.830288 4.299408 2.162351 4.952170 5.324803 5.460457 5.582119 6.912831 2.518439 3.062264 2.504554 4.746628 4.296737 0.000000 4.041138 5.878029 5.234556 5.953028 6.852913 2.804024 2.159019 4.242417 2.737131 1.095483 3.314167 3.149467 2.158813 4.113155 3.974444 5.859766 4.376076 6.836663 3.114761 2.512496 3.061276 4.494704 4.722649 1.755152 0.000000 4.908835 4.863549 3.778811 3.812761 5.648341 2.703158 2.896160 3.002900 2.145724 3.722145 3.365988 1.083614 4.648001 3.860869 2.131104 4.960441 3.366112 4.996759 3.750789 2.289084 3.781953 2.454932 3.901078 4.522617 3.386622 0.000000 6.249062 8.883636 6.515463 7.541219 8.353572 4.234318 2.806679 5.179595 5.112002 2.177867 5.973775 5.549341 1.094982 7.035362 6.666772 7.097639 7.319937 8.521175 4.370521 3.135072 2.579507 5.424288 5.009749 2.525033 3.076018 5.277564 0.000000 6.391339 7.856665 6.587278 7.356195 8.548708 4.251671 2.806632 5.239675 4.694058 2.176556 5.650054 4.703598 1.095011 6.463931 5.634718 7.405983 6.436793 8.453089 4.737620 2.592721 3.123517 5.198298 5.377218 3.077960 2.520632 4.331594 1.768051 0.000000 6.087035 8.177674 7.213243 8.114217 8.922572 4.737277 3.497616 6.002070 5.142483 2.180401 5.738758 5.495180 1.093966 6.553946 6.333323 7.772636 6.804947 9.043292 4.857761 3.782614 3.770998 6.241671 6.104499 2.506891 2.501391 5.437706 1.768646 1.768410 0.000000 2.804979 2.865155 5.290609 5.232253 5.427095 4.730113 5.756386 5.621333 3.426367 5.631764 2.157260 3.858659 7.014561 1.081327 3.405020 5.393076 2.153676 5.295672 4.724425 6.103891 6.677865 5.989883 6.551084 5.568829 4.878679 4.942188 7.804696 7.320804 7.216063 0.000000 5.625102 2.878568 5.379808 4.927413 6.668670 4.680165 5.084418 5.109066 3.425551 5.440147 3.855738 2.153595 6.356864 3.403357 1.082206 6.389232 2.154964 5.802072 5.531661 4.584300 6.093383 4.637213 6.137528 6.153551 4.674624 2.460646 7.213396 5.987983 6.862502 4.299511 0.000000 3.558828 7.791197 2.128847 3.234014 2.153951 3.273447 4.534252 2.839623 4.021520 5.435012 4.159772 5.157257 6.751327 5.337566 6.156316 1.078276 6.212040 3.155794 2.704666 5.253848 4.471176 3.832926 2.795402 5.086781 5.801661 5.487701 6.739224 7.292753 7.479773 5.773819 7.076943 0.000000 5.381176 6.437272 3.136495 2.100845 2.153185 5.301524 6.735133 4.495352 4.962443 7.793252 4.947611 5.230069 9.184525 5.222408 5.494183 3.141105 5.478371 1.078749 5.489533 6.880193 7.123740 4.631645 5.150260 7.876946 7.676288 5.612795 9.506668 9.333793 9.960965 5.602410 6.046046 4.169368 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:.1213,.2412,2.4832;-4.4704,-.4091,-.2783;1.6848,1.9031,-.7135;.7145,2.5625,-1.4053;1.2548,3.6983,.4736;1.6174,-.5346,-.2013;2.19,-1.8979,-.6313;2.1669,.5794,-1.1121;.0991,-.511,-.1787;1.7949,-3.0414,.3069;-.6574,-.172,.9471;-.6187,-.8161,-1.3435;2.408,-4.3782,-.1127;-2.0512,-.1366,.9368;-2.0063,-.7933,-1.3953;1.9806,2.5875,.4023;-2.7071,-.4506,-.2441;.4983,3.6306,-.6562;1.9857,-.3318,.8052;1.8717,-2.1312,-1.6535;3.2824,-1.8126,-.6577;1.8665,.4313,-2.1484;3.2566,.5878,-1.065;2.1103,-2.7925,1.327;.7034,-3.1309,.3335;-.071,-1.0733,-2.2425;3.5017,-4.3256,-.1185;2.0834,-4.6596,-1.1199;2.1155,-5.1821,.5693;-2.6036,.13,1.8273;-2.5303,-1.0333,-2.3112;2.718,2.2534,1.1145;-.2227,4.3829,-.935; 0.3402516 0.2910693 0.2054600 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= 1.09D-06 NBF= 853 NBsUse= 850 1.00D-06 EigRej= 5.91D-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= 952 951 952 952 952 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1589.34731584120 -1589.39762351470 -0.050307673504 -1589.39754633687 0.000077177826 -1589.39794198078 -0.000395643911 -1589.39797177695 -0.000029796167 -1589.39797420961 -0.000002432663 -1589.39797457563 -0.000000366017 -1589.39797458916 -0.000000013528 -1589.39797459398 -0.000000004816 -1589.39797459417 -0.000000000191 -1589.39797459401 0.000000000156 -1589.39797459386 0.000000000146 -1589.39797459 12 1.583967709679e+03 -6.865540134070e+03 2.129755472613e+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. PT23797.500S 2021-07-27T22:16:17.000 -101.56021 -101.55859 -14.40236 -14.34397 -14.31313 -10.24725 -10.24558 -10.23744 -10.22055 -10.21493 -10.20003 -10.19607 -10.18967 -10.18798 -10.18681 -10.16285 -10.15759 -10.14915 -9.47494 -9.47363 -7.23871 -7.23734 -7.23023 -7.22986 -7.22892 -7.22849 -1.08263 -0.91386 -0.90699 -0.87681 -0.85203 -0.83435 -0.80754 -0.76507 -0.75248 -0.73134 -0.69307 -0.64176 -0.62908 -0.62312 -0.60350 -0.58747 -0.57275 -0.53422 -0.51752 -0.50125 -0.48667 -0.46857 -0.46423 -0.45811 -0.44123 -0.43929 -0.43024 -0.42467 -0.41428 -0.40901 -0.40424 -0.38701 -0.38016 -0.36869 -0.36279 -0.35055 -0.34373 -0.33782 -0.33054 -0.32738 -0.32569 -0.32381 -0.31502 -0.29755 -0.29458 -0.27375 -0.26560 -0.25045 -0.03572 -0.03157 -0.01133 -0.00849 0.00312 0.01115 0.01614 0.01904 0.02450 0.02894 0.03016 0.03878 0.04014 0.04330 0.04747 0.05121 0.05616 0.06014 0.06582 0.06793 0.06987 0.07354 0.08015 0.08367 0.09068 0.09481 0.09569 0.09826 0.10146 0.10512 0.11011 0.11514 0.12082 0.12281 0.12680 0.12922 0.13226 0.13370 0.13870 0.14252 0.14700 0.15329 0.15467 0.15850 0.16205 0.16354 0.16448 0.17171 0.17501 0.17833 0.18051 0.18441 0.18686 0.18882 0.19013 0.19737 0.19917 0.20062 0.20359 0.20558 0.20771 0.21034 0.21756 0.22065 0.22249 0.22535 0.22679 0.22990 0.23330 0.23705 0.23872 0.24116 0.24463 0.24747 0.25004 0.25381 0.25503 0.25673 0.26198 0.26727 0.26782 0.27411 0.27469 0.27645 0.28108 0.28472 0.29058 0.29541 0.29733 0.30131 0.30450 0.30561 0.30896 0.31212 0.31966 0.32431 0.32773 0.33192 0.33842 0.34499 0.34792 0.35403 0.35818 0.35939 0.36461 0.36738 0.36996 0.37575 0.38176 0.38508 0.39444 0.39778 0.40422 0.40855 0.41332 0.41661 0.41736 0.42214 0.43012 0.43449 0.43660 0.44353 0.44678 0.45357 0.45543 0.45869 0.46605 0.47117 0.47271 0.47696 0.48545 0.48660 0.49006 0.49706 0.50437 0.51360 0.51628 0.52096 0.52453 0.53234 0.53652 0.54452 0.54847 0.55356 0.55510 0.55673 0.56289 0.56689 0.56929 0.57141 0.57954 0.58061 0.58287 0.58648 0.59299 0.59982 0.60154 0.60355 0.60659 0.61244 0.61649 0.62204 0.62549 0.62786 0.62927 0.63581 0.64103 0.64744 0.65190 0.65434 0.66218 0.66600 0.66967 0.67480 0.67748 0.69026 0.69319 0.69573 0.70047 0.70255 0.70800 0.71068 0.71778 0.72599 0.72939 0.73349 0.73518 0.74599 0.75519 0.75654 0.75824 0.77508 0.77834 0.78317 0.78516 0.78940 0.79512 0.80015 0.81122 0.81454 0.81744 0.82707 0.83068 0.84152 0.84344 0.85564 0.85914 0.87022 0.87797 0.88850 0.89067 0.90237 0.91048 0.91290 0.91917 0.92601 0.93427 0.94032 0.95771 0.95982 0.96494 0.97406 0.98614 0.99269 0.99692 1.00160 1.00861 1.00966 1.01852 1.02860 1.03205 1.04290 1.04496 1.04947 1.05643 1.05806 1.06867 1.07706 1.08506 1.08998 1.09103 1.09881 1.10675 1.11638 1.11819 1.12711 1.12847 1.13541 1.13849 1.14484 1.15031 1.15460 1.15907 1.16128 1.16241 1.16774 1.18042 1.18345 1.19181 1.19257 1.19955 1.20746 1.21846 1.22514 1.22697 1.23070 1.23773 1.24318 1.24666 1.25077 1.25428 1.25551 1.26091 1.26737 1.26848 1.27547 1.28202 1.28882 1.29052 1.29539 1.30088 1.30625 1.31510 1.32039 1.32977 1.33681 1.34287 1.34543 1.35142 1.35337 1.35737 1.36434 1.36828 1.37176 1.37942 1.38880 1.39924 1.40668 1.41013 1.41811 1.42024 1.42568 1.43476 1.44474 1.45104 1.46090 1.46247 1.47492 1.47930 1.48961 1.50269 1.50754 1.51666 1.52355 1.52913 1.53423 1.54564 1.54883 1.55481 1.56417 1.57287 1.58075 1.58271 1.59452 1.60777 1.61653 1.63326 1.64155 1.64301 1.65357 1.67067 1.67271 1.67855 1.68570 1.69857 1.70270 1.71841 1.72255 1.72927 1.73572 1.74322 1.75939 1.76612 1.78099 1.78995 1.79153 1.80961 1.81775 1.83211 1.83714 1.84267 1.85332 1.87068 1.88483 1.89655 1.90014 1.91264 1.92118 1.92897 1.93944 1.95051 1.95672 1.97074 1.97424 1.98913 2.00221 2.01243 2.01961 2.03690 2.04282 2.04981 2.05320 2.06472 2.07222 2.08441 2.08894 2.11086 2.11631 2.12912 2.13409 2.14165 2.15796 2.16528 2.16884 2.17279 2.18126 2.19526 2.20052 2.21384 2.21669 2.22631 2.23010 2.25479 2.25885 2.26598 2.28181 2.28907 2.29648 2.31168 2.31431 2.32164 2.33111 2.34652 2.35327 2.35923 2.38131 2.38563 2.39640 2.40569 2.41243 2.43760 2.44505 2.45302 2.47045 2.47922 2.49732 2.51429 2.52402 2.53613 2.56736 2.57330 2.57772 2.59165 2.60287 2.65473 2.67078 2.68252 2.68864 2.71267 2.71498 2.73347 2.74834 2.75884 2.77024 2.78143 2.79535 2.80201 2.81443 2.82289 2.82992 2.83553 2.84484 2.84775 2.85403 2.86864 2.87535 2.88599 2.89401 2.90119 2.90517 2.90996 2.91429 2.92370 2.93825 2.94246 2.95280 2.96270 2.97596 2.99339 2.99776 2.99940 3.01896 3.01968 3.02811 3.03169 3.05347 3.06170 3.08729 3.09589 3.11219 3.12553 3.13238 3.13696 3.14336 3.15720 3.16994 3.17574 3.18025 3.19166 3.20366 3.21511 3.22161 3.22927 3.24300 3.24916 3.25823 3.26132 3.26665 3.27913 3.28697 3.29769 3.30605 3.30973 3.32006 3.32529 3.33201 3.34907 3.36134 3.36584 3.38466 3.38681 3.39772 3.40903 3.41521 3.43150 3.43497 3.43951 3.45237 3.45975 3.46374 3.48080 3.50189 3.51383 3.51814 3.52164 3.54274 3.55982 3.56991 3.59053 3.59614 3.61328 3.61614 3.62347 3.63077 3.64718 3.66134 3.67990 3.68854 3.69794 3.70691 3.71227 3.72232 3.73614 3.74468 3.77693 3.79327 3.80831 3.83104 3.84254 3.85913 3.87911 3.88270 3.89183 3.90934 3.91700 3.92761 3.94056 3.95042 3.97626 3.99960 4.01599 4.02059 4.03502 4.04953 4.05416 4.06426 4.08688 4.09710 4.13685 4.14152 4.15057 4.16866 4.17160 4.18260 4.19061 4.20295 4.20862 4.22290 4.23712 4.26403 4.27550 4.27807 4.29139 4.32054 4.32458 4.33026 4.33496 4.34844 4.35873 4.36496 4.37712 4.39050 4.39767 4.40681 4.41511 4.42276 4.44461 4.44912 4.46393 4.47402 4.47889 4.50346 4.51027 4.51379 4.53860 4.53987 4.55689 4.57399 4.58319 4.59257 4.61409 4.62445 4.65044 4.65417 4.66094 4.66993 4.68611 4.69087 4.70412 4.73297 4.74655 4.76934 4.77836 4.80948 4.82894 4.84978 4.86768 4.89638 4.90697 4.91748 4.92427 4.94043 4.95191 4.98494 4.99677 5.01727 5.05594 5.08249 5.13103 5.14227 5.15337 5.17956 5.20048 5.23514 5.24015 5.25257 5.26658 5.27281 5.28231 5.30521 5.30697 5.37217 5.40595 5.45433 5.46794 5.47413 5.49762 5.54249 5.57800 5.60909 5.72310 5.73861 5.77047 5.79652 5.80777 5.83009 5.84223 5.85593 5.87503 5.89025 5.89346 5.92860 5.99263 6.06212 6.14052 6.15607 6.23100 6.39311 6.55649 6.67680 7.10090 7.12535 7.15813 7.17745 7.18249 7.19571 7.20574 7.22346 7.24765 7.26158 7.27026 7.30188 7.30844 7.31587 7.34567 7.36206 7.37103 7.38340 7.39692 7.40686 7.42541 7.43834 7.44649 7.46196 7.46978 7.53095 7.54603 7.57493 7.60656 7.62613 7.63586 7.65244 7.70657 7.72215 7.78187 7.82090 7.84331 7.85173 7.85959 7.90005 7.91255 7.94176 7.95054 7.96772 7.98610 7.98724 8.01231 8.02314 8.06603 8.12592 8.14516 8.20874 8.22416 8.27984 8.29634 8.33390 8.34397 8.38277 8.41028 8.44209 8.48162 8.65592 8.79046 8.86324 9.34804 10.02903 10.10897 10.19006 10.44738 10.49692 10.53071 10.55139 10.57921 10.66868 10.70602 10.78706 10.91064 10.98057 11.08469 11.28343 11.48761 12.28736 24.04178 24.28629 24.43004 24.48207 24.54052 24.55739 24.92842 24.95899 24.99187 25.15044 25.34465 25.40158 25.77564 26.03712 26.33072 27.04347 27.25840 28.13915 28.50229 36.18046 36.21368 36.32145 216.03958 216.14066 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 -0.832559 -0.382296 -0.083063 -0.768192 -0.948172 -0.015669 -0.491528 0.089033 1.483699 -0.233945 0.870561 -0.550690 -0.741381 -1.283814 -0.899753 0.432567 1.343429 0.464312 0.151950 0.186828 0.145081 0.173350 0.170915 0.158276 0.172938 0.156177 0.157899 0.157894 0.146003 0.168989 0.170436 0.232523 0.198201 -0.00000 4.4137 -4.8854 -2.0666 6.9007 -116.0987 -138.6535 -121.7713 -5.6143 -1.3236 0.8937 9.4092 -13.1457 3.7365 -5.6143 -1.3236 0.8937 67.5026 -54.1394 -2.8573 -31.7575 8.2835 6.3075 -6.6087 -19.0739 -18.8735 -2.7380 -3506.9128 -3519.7400 -1070.4795 18.5045 -7.1940 -135.7729 -130.7002 17.1041 43.3611 -1162.1222 -724.8876 -758.7541 11.1112 0.4631 4.2263 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-307 PAULAPLA 2021-07-27T00:00:00.000 0 Single Point penconazole CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1589.3979746 RMSD=3.161e-09 Dipole=-2.1623922,1.4046023,-0.8496899 Quadrupole=7.9160403,-10.734395,2.8183547,0.6132218,1.2146054,-0.3907481 PG=C01 [X(C13H15Cl2N3)] 0 -0.1815542803 -0.2020928282 2.447617108 0 4.130504384 1.6246899348 -0.2360029641 0 -1.2017717531 -2.2099424555 -0.7700339751 0 -0.0811716418 -2.5931397447 -1.4425299981 0 -0.3402248691 -3.8327465128 0.4305839974 0 -1.7803707023 0.1605370747 -0.2651181379 0 -2.6805214442 1.3282207927 -0.7096529865 0 -2.0046954197 -1.0570008949 -1.1813944153 0 -0.3089843419 0.5330416492 -0.2161049944 0 -2.6134245934 2.5340994567 0.2313604628 0 0.4897017833 0.4013880578 0.9239011917 0 0.3250867334 1.0159531824 -1.3693098124 0 -3.5459141846 3.6656618447 -0.2033757794 0 1.8446647172 0.7301929063 0.9378255479 0 1.6714695781 1.3552762621 -1.3968814698 0 -1.3287682615 -2.9491699669 0.3428844849 0 2.4169336255 1.205505756 -0.2325193792 0 0.3923787562 -3.56902801 -0.6861295749 0 -2.1009424349 -0.1323144885 0.7356076499 0 -2.4159315344 1.6376474368 -1.7269690318 0 -3.7123769265 0.9615251807 -0.7546580384 0 -1.734990474 -0.8345683804 -2.2128501554 0 -3.0552751739 -1.3488981891 -1.1532160961 0 -2.8710071974 2.2104164064 1.2466317701 0 -1.5835199796 2.9046805763 0.2766159315 0 -0.2547565425 1.1227999615 -2.2784767153 0 -4.5879054015 3.3300511151 -0.2279772294 0 -3.2880322725 4.023023012 -1.205792732 0 -3.4848942806 4.5171535347 0.4807291143 0 2.4316061198 0.6155606359 1.838729198 0 2.1310263612 1.7245863317 -2.3043984077 0 -2.1402296139 -2.8193967347 1.0410025636 0 1.289244383 -4.1073358894 -0.9498641405