Gaussian 16 GINC-DUBNIO PAULAPLA Optimization hexaconazole CONF28 water EM64L-G16RevC.01 13-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 82 82 558 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C14H17Cl2N3O)] C1[X(C14H17Cl2N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 297.0752999999998 0 1 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2523562/Gau-98764.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2523562/" chk=/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/water/CONF28/opt-b3 #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 hexaconazole CONF28 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 18 20 13 19 7 29 5 9 18 20 18 20 8 9 11 10 21 22 23 24 12 25 26 13 14 15 27 28 16 17 30 31 32 33 19 34 19 35 36 37 1.736 1.7286 1.4125 0.9649 1.3364 1.4434 1.3335 1.3063 1.3114 1.346 1.537 1.5366 1.5354 1.5244 1.0871 1.0947 1.0903 1.0863 1.5262 1.0943 1.0951 1.3961 1.3943 1.5223 1.094 1.0927 1.387 1.3845 1.0795 1.0906 1.0917 1.0907 1.3823 1.081 1.3811 1.0808 1.0773 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 7 5 5 9 4 18 3 3 3 8 8 9 7 7 7 10 10 21 4 4 4 7 7 23 8 8 8 12 12 25 7 7 13 10 10 10 15 15 27 1 1 11 11 11 17 12 12 12 31 31 32 13 13 19 14 14 19 4 4 6 2 2 16 5 5 6 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 9 18 18 20 20 8 9 11 9 11 11 10 21 22 21 22 22 7 23 24 23 24 24 12 25 26 25 26 26 13 14 14 15 27 28 27 28 28 11 16 16 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 6 36 36 16 17 17 6 37 37 109.304 121.1694 109.5914 128.4715 102.388 101.9053 108.9166 104.7328 109.6703 109.0609 114.5314 109.4695 114.4496 110.2719 106.6449 109.9432 109.3793 105.7376 112.1992 109.1764 107.3564 109.2144 111.1901 107.5735 112.8898 110.0595 110.2149 108.7884 108.4961 106.1513 125.4055 118.6508 115.8629 113.6882 109.5829 108.4889 109.717 109.0051 106.0687 122.6028 114.9016 122.4893 123.0747 119.4278 117.4961 112.3946 111.1589 111.0159 107.463 107.0265 107.5397 119.2055 120.1506 120.6429 118.8269 119.9834 121.1895 110.6012 123.2176 126.1628 119.3372 120.1378 120.5247 115.5052 121.4351 123.0577 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 29 29 29 9 18 5 5 5 18 18 18 5 5 9 9 4 4 20 20 18 18 3 3 3 9 9 9 11 11 11 3 3 3 8 8 8 11 11 11 3 3 8 8 9 9 7 7 7 21 21 21 22 22 22 8 8 8 25 25 25 26 26 26 7 7 14 14 7 7 13 13 10 10 10 27 27 27 28 28 28 1 1 11 11 11 11 30 30 13 13 34 34 14 14 35 35 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 7 7 7 5 5 9 9 9 9 9 9 18 18 18 18 20 20 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 8 9 11 20 20 7 23 24 7 23 24 6 36 6 36 6 37 4 36 5 37 10 21 22 10 21 22 10 21 22 4 23 24 4 23 24 4 23 24 13 14 13 14 13 14 12 25 26 12 25 26 12 25 26 15 27 28 15 27 28 15 27 28 1 16 1 16 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 2 17 2 17 2 16 2 16 56.6768 173.2326 -69.3808 -171.5724 -0.8014 96.8315 -141.9534 -25.6188 -72.041 49.1741 165.5087 1.0225 179.5491 170.9276 -10.5458 0.3539 -179.1418 -0.7382 -179.2114 0.2298 179.7164 -73.5097 161.9237 47.5799 172.7347 48.1682 -66.1756 49.6883 -74.8782 170.778 69.6395 -51.5538 -170.1112 -173.9042 64.9025 -53.6549 -47.8844 -169.0777 72.3649 175.8448 -7.5676 53.0531 -130.3593 -69.7729 106.8147 179.1214 -59.1196 57.6263 -56.138 65.6211 -177.6331 59.5517 -178.6893 -61.9435 65.0267 -58.1422 -173.529 -57.4464 179.3846 63.9979 -172.5111 64.32 -51.0668 -0.8962 178.1432 -177.5684 1.471 -178.1292 1.4189 -1.2198 178.3282 -65.7429 54.7558 174.4175 57.3527 177.8514 -62.4869 173.1009 -66.4003 53.2614 178.334 -1.3119 -0.7739 179.5802 0.2676 -179.8834 -179.2887 0.5604 179.9487 -0.2675 -0.4072 179.3766 -179.7057 0.5123 0.4471 -179.3349 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 578 A 558 A 890 578 1910.2478253515 37 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= 558 RedAO= T EigKep= 1.48D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 9.07D-07 NBFU= 555 Berny optimization. local minimum Step number 14 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00294 0.00378 0.00393 0.00461 0.00803 0.01119 0.01249 0.01510 0.01844 0.02122 0.02249 0.02274 0.02291 0.02315 0.02318 0.02329 0.02652 0.02668 0.02823 0.03019 0.03426 0.03514 0.03536 0.03774 0.04645 0.04822 0.04849 0.04865 0.05384 0.05504 0.05601 0.05726 0.07487 0.08545 0.08569 0.08602 0.09459 0.09699 0.12283 0.12303 0.12426 0.12913 0.15337 0.15881 0.15979 0.16000 0.16002 0.16012 0.16022 0.16034 0.16142 0.17994 0.18538 0.20697 0.21860 0.22067 0.22374 0.22597 0.23214 0.23451 0.24753 0.24977 0.25028 0.26123 0.26929 0.28031 0.29582 0.29797 0.30087 0.30281 0.31529 0.32275 0.34207 0.34296 0.34356 0.34469 0.34502 0.34550 0.34641 0.34756 0.34783 0.34845 0.35379 0.35457 0.35875 0.35909 0.36180 0.36386 0.36645 0.39847 0.40764 0.43953 0.45638 0.46327 0.48038 0.48667 0.49331 0.50058 0.53059 0.54450 0.57391 0.60338 0.62009 0.68446 -8.03825859e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.34390 3.33070 2.71497 1.82552 2.57692 2.75482 2.53901 2.49595 2.50919 2.57465 2.92037 2.91957 2.91787 2.89490 2.05602 2.06854 2.05972 2.05317 2.90057 2.07046 2.07215 2.65166 2.64753 2.89495 2.07246 2.07007 2.63227 2.62737 2.04195 2.06652 2.06973 2.06742 2.62161 2.04342 2.62045 2.04479 2.03566 2.03879 1.90162 2.12076 1.90887 2.24232 1.79261 1.79115 1.89160 1.81771 1.91649 1.90247 2.00662 1.91925 1.99740 1.91800 1.84566 1.92128 1.91427 1.86108 1.96589 1.89423 1.87328 1.89249 1.93605 1.90066 1.97468 1.91258 1.91656 1.90181 1.89808 1.85630 2.18559 2.07276 2.02338 1.98626 1.90702 1.89267 1.91352 1.90253 1.85734 2.14049 2.00250 2.13999 2.14714 2.07289 2.06311 1.95354 1.93387 1.93693 1.87879 1.87566 1.88206 2.07289 2.10127 2.10899 2.06924 2.10249 2.11144 1.92810 2.14369 2.21130 2.07812 2.09153 2.11353 2.00388 2.12492 2.15436 0.99650 3.02024 -1.20845 -3.00834 -0.01441 1.68436 -2.50317 -0.45158 -1.27899 0.81666 2.86825 0.01799 -3.13734 2.99867 -0.15666 0.00658 -3.12697 -0.01294 -3.14014 0.00371 3.13711 -1.33687 2.77441 0.77203 2.97832 0.80641 -1.19597 0.81464 -1.35727 2.92354 1.16260 -0.93406 -3.02037 -3.10447 1.08206 -1.00426 -0.88998 -2.98664 1.21023 3.06318 -0.13883 0.92499 -2.27702 -1.22979 1.85139 3.03512 -1.12200 0.91096 -1.07790 1.04817 3.08113 0.96460 3.09067 -1.15956 1.13429 -1.01082 -3.02850 -0.99780 3.14027 1.12260 -3.01439 1.12368 -0.89399 -0.01371 3.10518 -3.09641 0.02247 -3.10421 0.02715 -0.01749 3.11387 -1.12609 0.97124 3.06165 1.01546 3.11279 -1.07999 3.04219 -1.14367 0.94674 3.10711 -0.02465 -0.01343 3.13800 0.00354 3.14081 -3.12787 0.00940 -3.13732 -0.00190 -0.00561 3.12981 -3.14114 0.00667 0.00480 -3.13057 0.00001 0.00001 -0.00002 -0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 -0.00002 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -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 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -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 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -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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-0.00002 0.00003 0.00001 0.00000 0.00012 -0.00001 -0.00004 0.00001 -0.00016 0.00009 0.00011 -0.00006 0.00003 -0.00004 -0.00006 0.00001 -0.00007 0.00000 -0.00005 0.00003 0.00002 0.00007 -0.00009 -0.00001 0.00002 0.00003 0.00002 0.00003 0.00002 -0.00002 0.00001 -0.00001 -0.00004 0.00005 0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00002 -0.00000 -0.00001 -0.00001 0.00003 0.00001 -0.00002 0.00004 -0.00002 -0.00003 0.00002 0.00002 0.00002 -0.00004 0.00002 -0.00002 -0.00001 0.00003 -0.00002 -0.00000 0.00002 -0.00108 -0.00102 -0.00094 -0.00026 -0.00012 -0.00002 -0.00002 0.00004 -0.00019 -0.00020 -0.00013 -0.00006 0.00009 0.00009 0.00025 0.00026 -0.00005 0.00021 0.00004 -0.00030 0.00002 0.00010 0.00012 0.00011 0.00004 0.00006 0.00005 0.00003 0.00004 0.00004 -0.00002 -0.00000 -0.00012 0.00012 0.00014 0.00002 -0.00001 0.00001 -0.00011 0.00008 0.00035 0.00007 0.00034 0.00010 0.00037 -0.00047 -0.00050 -0.00045 -0.00049 -0.00052 -0.00048 -0.00053 -0.00056 -0.00052 0.00030 0.00033 0.00033 0.00035 0.00038 0.00038 0.00029 0.00031 0.00031 0.00031 0.00035 0.00005 0.00008 -0.00035 -0.00032 -0.00010 -0.00007 0.00051 0.00049 0.00049 0.00046 0.00043 0.00044 0.00045 0.00043 0.00043 0.00005 0.00008 0.00001 0.00005 0.00002 0.00006 -0.00000 0.00004 -0.00010 -0.00009 -0.00013 -0.00013 0.00008 0.00008 0.00004 0.00004 3.34394 3.33076 2.71490 1.82551 2.57691 2.75490 2.53900 2.49597 2.50917 2.57464 2.92040 2.91952 2.91787 2.89496 2.05602 2.06854 2.05970 2.05316 2.90061 2.07045 2.07214 2.65168 2.64748 2.89496 2.07246 2.07006 2.63227 2.62740 2.04195 2.06651 2.06972 2.06741 2.62163 2.04342 2.62043 2.04478 2.03566 2.03879 1.90164 2.12076 1.90885 2.24236 1.79263 1.79116 1.89172 1.81770 1.91644 1.90248 2.00646 1.91935 1.99750 1.91795 1.84569 1.92124 1.91421 1.86109 1.96582 1.89424 1.87324 1.89252 1.93607 1.90073 1.97458 1.91257 1.91659 1.90184 1.89811 1.85633 2.18562 2.07274 2.02339 1.98625 1.90698 1.89272 1.91353 1.90253 1.85733 2.14052 2.00249 2.13998 2.14716 2.07287 2.06312 1.95352 1.93387 1.93692 1.87878 1.87569 1.88207 2.07287 2.10131 2.10897 2.06921 2.10251 2.11146 1.92812 2.14365 2.21132 2.07810 2.09151 2.11356 2.00386 2.12491 2.15439 0.99542 3.01923 -1.20939 -3.00860 -0.01452 1.68435 -2.50319 -0.45154 -1.27918 0.81647 2.86812 0.01793 -3.13725 2.99876 -0.15641 0.00684 -3.12702 -0.01274 -3.14009 0.00341 3.13713 -1.33677 2.77452 0.77214 2.97836 0.80647 -1.19592 0.81467 -1.35722 2.92358 1.16258 -0.93406 -3.02049 -3.10435 1.08220 -1.00424 -0.88999 -2.98662 1.21013 3.06326 -0.13847 0.92505 -2.27668 -1.22969 1.85176 3.03465 -1.12249 0.91051 -1.07839 1.04765 3.08065 0.96407 3.09010 -1.16008 1.13459 -1.01049 -3.02817 -0.99745 3.14065 1.12297 -3.01410 1.12400 -0.89368 -0.01340 3.10552 -3.09637 0.02255 -3.10456 0.02683 -0.01759 3.11380 -1.12558 0.97172 3.06214 1.01592 3.11322 -1.07955 3.04264 -1.14324 0.94717 3.10716 -0.02457 -0.01341 3.13805 0.00357 3.14087 -3.12787 0.00943 -3.13742 -0.00200 -0.00574 3.12968 -3.14106 0.00675 0.00484 -3.13053 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.001615 0.000429 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.868219e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 18 20 13 19 7 29 5 9 18 20 18 20 8 9 11 10 21 22 23 24 12 25 26 13 14 15 27 28 16 17 30 31 32 33 19 34 19 35 36 37 1.7695 1.7625 1.4367 0.966 1.3636 1.4578 1.3436 1.3208 1.3278 1.3624 1.5454 1.545 1.5441 1.5319 1.088 1.0946 1.09 1.0865 1.5349 1.0956 1.0965 1.4032 1.401 1.5319 1.0967 1.0954 1.3929 1.3903 1.0806 1.0936 1.0953 1.094 1.3873 1.0813 1.3867 1.0821 1.0772 1.0789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 7 5 5 9 4 18 3 3 3 8 8 9 7 7 7 10 10 21 4 4 4 7 7 23 8 8 8 12 12 25 7 7 13 10 10 10 15 15 27 1 1 11 11 11 17 12 12 12 31 31 32 13 13 19 14 14 19 4 4 6 2 2 16 5 5 6 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 9 18 18 20 20 8 9 11 9 11 11 10 21 22 21 22 22 7 23 24 23 24 24 12 25 26 25 26 26 13 14 14 15 27 28 27 28 28 11 16 16 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 6 36 36 16 17 17 6 37 37 108.9546 121.5106 109.3702 128.4758 102.7093 102.6255 108.3807 104.1474 109.8066 109.0034 114.9709 109.9652 114.4423 109.8936 105.7486 110.0811 109.6793 106.6321 112.6372 108.5316 107.3313 108.4317 110.9274 108.8996 113.1406 109.5825 109.8108 108.9659 108.7522 106.358 125.2253 118.7603 115.9312 113.8042 109.264 108.4421 109.6368 109.0072 106.4176 122.6412 114.7347 122.6125 123.0219 118.7678 118.2077 111.9297 110.8026 110.978 107.6467 107.4675 107.834 118.7677 120.3938 120.836 118.5589 120.4641 120.9765 110.4722 122.8246 126.6979 119.0674 119.8356 121.0961 114.8136 121.7487 123.436 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 29 29 29 9 18 5 5 5 18 18 18 5 5 9 9 4 4 20 20 18 18 3 3 3 9 9 9 11 11 11 3 3 3 8 8 8 11 11 11 3 3 8 8 9 9 7 7 7 21 21 21 22 22 22 8 8 8 25 25 25 26 26 26 7 7 14 14 7 7 13 13 10 10 10 27 27 27 28 28 28 1 1 11 11 11 11 30 30 13 13 34 34 14 14 35 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 7 7 7 5 5 9 9 9 9 9 9 18 18 18 18 20 20 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 8 9 11 20 20 7 23 24 7 23 24 6 36 6 36 6 37 4 36 5 37 10 21 22 10 21 22 10 21 22 4 23 24 4 23 24 4 23 24 13 14 13 14 13 14 12 25 26 12 25 26 12 25 26 15 27 28 15 27 28 15 27 28 1 16 1 16 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 2 17 2 17 2 16 2 57.0952 173.0472 -69.2392 -172.365 -0.8256 96.5069 -143.421 -25.8738 -73.2807 46.7913 164.3386 1.031 -179.7562 171.8112 -8.9761 0.3771 -179.1623 -0.7416 -179.9165 0.2128 179.7434 -76.5971 158.9618 44.234 170.6449 46.2039 -68.524 46.6755 -77.7656 167.5065 66.6121 -53.5175 -173.0545 -177.873 61.9973 -57.5397 -50.992 -171.1216 69.3414 175.5071 -7.9541 52.9979 -130.4634 -70.4617 106.0771 173.8996 -64.2857 52.1941 -61.759 60.0557 176.5356 55.2674 177.0822 -66.438 64.9901 -57.9158 -173.52 -57.1699 179.9242 64.32 -172.7118 64.3822 -51.222 -0.7854 177.9134 -177.4115 1.2873 -177.8583 1.5555 -1.0019 178.4118 -64.5201 55.6478 175.4195 58.1816 178.3495 -61.8789 174.3048 -65.5273 54.2443 178.0244 -1.4122 -0.7692 179.7942 0.203 179.9552 -179.2139 0.5384 -179.7554 -0.109 -0.3214 179.325 -179.974 0.3824 0.2752 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0482253833 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 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.309889 0.000000 4.616334 6.631387 0.000000 4.117784 6.356378 2.888137 0.000000 3.910496 5.737588 3.992549 1.336367 0.000000 5.902929 6.472925 4.153459 2.174489 2.243323 0.000000 3.227946 6.073015 1.412457 2.474048 3.330723 4.256292 0.000000 3.205461 6.909292 2.401013 3.799234 4.598594 5.742221 1.536962 0.000000 3.438925 6.733448 2.336719 1.443447 2.422018 3.574251 1.536646 2.503220 0.000000 3.756980 6.746498 3.090873 5.031299 5.736947 6.772606 2.574047 1.524449 3.893788 0.000000 2.752146 4.540117 2.410874 2.830965 3.130767 4.201187 1.535359 2.584397 2.508254 3.039570 0.000000 4.535600 7.952847 4.444728 6.319749 7.022248 8.184903 3.931222 2.542314 5.040821 1.526250 4.487050 0.000000 1.735954 3.978700 3.746095 3.541219 3.368203 4.942346 2.605790 3.198674 3.226873 3.538856 1.396097 4.753986 0.000000 4.002590 3.979727 2.686719 3.329870 3.577544 3.968828 2.520759 3.707428 3.463904 3.884613 1.394294 5.393346 2.364615 0.000000 4.080097 8.128144 5.397145 6.691169 7.192833 8.698346 4.538183 3.117675 5.379557 2.552223 4.949516 1.522324 4.811778 6.061849 0.000000 2.639118 2.690756 4.840145 4.491126 4.016911 5.441694 3.878941 4.523001 4.478218 4.613008 2.439896 5.780974 1.387001 2.750813 5.785473 0.000000 4.492524 2.700498 4.064711 4.322365 4.194803 4.559251 3.822922 4.903175 4.653732 4.890860 2.442876 6.328196 2.760631 1.384450 6.877997 2.399464 0.000000 5.344065 6.746082 3.030404 1.333480 2.181536 1.311356 3.215798 4.641860 2.501330 5.751283 3.557523 7.109810 4.501190 3.575478 7.686828 5.297338 4.522916 0.000000 3.940913 1.728590 4.956011 4.813787 4.384162 5.265296 4.344556 5.222360 5.059532 5.185271 2.811584 6.484193 2.388628 2.380744 6.743547 1.382299 1.381086 5.298533 0.000000 5.088664 5.818213 4.550363 2.059454 1.306313 1.346028 4.223706 5.638447 3.443545 6.690017 3.906193 8.063861 4.277129 3.904924 8.359173 4.661343 4.314862 2.063909 4.674260 0.000000 2.552461 7.037808 3.322691 3.991253 4.579025 6.080843 2.168402 1.087137 2.647295 2.153224 2.959031 2.759486 3.123985 4.273307 2.756523 4.458639 5.340629 5.052606 5.402620 5.761979 0.000000 4.157633 7.923705 2.514665 4.096715 5.094680 6.020912 2.127065 1.094671 2.740868 2.151677 3.483249 2.780070 4.233562 4.482153 3.490694 5.575452 5.770306 4.799357 6.217887 6.087360 1.739463 0.000000 4.331195 7.780089 2.502132 2.075161 3.230950 3.987797 2.157056 2.765705 1.090329 4.222000 3.446304 5.204331 4.260194 4.308431 5.628891 5.543552 5.580068 2.769090 6.093189 4.107927 2.988329 2.551996 0.000000 2.794017 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5.070632 1.092694 5.324373 5.787932 2.143562 6.179164 6.592771 7.869773 6.755629 8.816482 3.776755 3.734680 6.159507 6.058079 2.481426 2.393549 1.747186 0.000000 4.933714 6.596285 0.964942 3.788034 4.798627 4.924143 1.956341 2.541686 3.198398 2.718710 2.654607 4.065293 3.967281 2.734418 5.203422 4.961080 4.030984 3.889818 4.975102 5.324878 3.583030 2.703472 3.382669 4.061394 3.154701 2.141097 4.188546 4.517934 0.000000 4.886758 4.812767 2.268145 3.424460 3.953839 3.790992 2.691949 3.939367 3.624779 4.132468 2.142046 5.648854 3.353060 1.079488 6.525768 3.829836 2.112340 3.307590 3.345739 4.094441 4.696613 4.498216 4.259127 4.422176 3.967826 3.781490 6.071562 6.015485 2.246626 0.000000 3.708632 8.326772 5.273274 6.198126 6.687855 8.299073 4.292156 2.878306 4.841206 2.884419 4.869368 2.184476 4.706095 6.119602 1.090600 5.805655 7.018770 7.272102 6.869738 7.913422 2.223391 3.152876 5.024180 4.427494 3.211882 3.886287 2.505770 3.068135 5.272852 6.594057 0.000000 3.597120 7.369077 5.642174 6.740050 7.062482 8.673957 4.658375 3.451310 5.551412 2.783246 4.724367 2.170050 4.330336 5.801938 1.091723 5.112396 6.427642 7.781303 6.112775 8.214186 3.021556 4.094376 5.994242 5.207556 2.551733 3.747335 3.068605 2.534708 5.438939 6.412260 1.759506 0.000000 5.064418 9.070131 6.375912 7.737568 8.253356 9.764109 5.588169 4.124252 6.395557 3.493773 6.033834 2.167470 5.873000 7.118240 1.090670 6.789933 7.909925 8.727482 7.750026 9.433067 3.767123 4.341573 6.562906 6.096238 3.742075 4.288191 2.517656 2.448534 6.135710 7.555669 1.753729 1.760426 0.000000 2.736873 2.839402 5.821622 5.272880 4.638572 6.256313 4.748486 5.212636 5.222629 5.274211 3.412235 6.262261 2.144377 3.831720 6.021951 1.080958 3.381524 6.175577 2.145315 5.324938 4.957587 6.282165 6.288884 4.905925 4.369375 5.861901 7.179692 6.643611 5.954682 4.910754 6.024113 5.222533 6.955754 0.000000 5.573112 2.866034 4.636652 5.009126 4.907790 4.831635 4.660494 5.787864 5.483452 5.698571 3.411881 7.139681 3.841276 2.140197 7.803569 3.385158 1.080814 4.950010 2.149792 4.772125 6.319647 6.581969 6.339234 6.004277 5.099314 5.475212 7.814750 7.314757 4.524014 2.423085 7.999178 7.370488 8.814712 4.283754 0.000000 5.981183 7.458414 2.755676 2.124350 3.208135 2.132521 3.363272 4.675263 2.837008 5.736400 4.000612 7.048775 5.135061 3.950078 7.790342 6.020701 5.030502 1.077346 5.967269 3.119567 5.247418 4.626187 2.757599 3.812542 6.066365 5.561250 7.035745 7.778839 3.573390 3.418339 7.414144 8.007586 8.789550 6.959298 5.368787 0.000000 5.578321 5.692169 5.554380 3.098331 2.083224 2.135274 5.164684 6.552324 4.427739 7.542676 4.638617 8.915320 4.781671 4.543565 9.126473 4.893442 4.655175 3.105766 4.829821 1.078692 6.601925 7.073922 5.136505 4.587328 7.301046 7.762953 9.319394 9.641634 6.280053 4.831361 8.687976 8.887156 10.201031 5.415754 5.025393 4.132044 0.000000 C14H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3159542 0.2517832 0.1768077 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.370770 0.000000 4.670393 6.696818 0.000000 4.237224 6.468717 2.881130 0.000000 4.085748 5.829561 4.002787 1.363648 0.000000 6.095093 6.716753 4.155027 2.194593 2.260789 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0.000000 3.936902 8.608555 5.281996 6.300942 6.909264 8.433876 4.342568 2.884977 4.887518 2.885899 5.010696 2.189526 4.915414 6.259539 1.093553 6.051150 7.204152 7.335888 7.095152 8.137119 2.292530 3.096559 4.962676 4.543963 3.208982 3.891598 2.514386 3.077244 5.274795 6.680756 0.000000 3.755497 7.704629 5.736743 6.895933 7.315235 8.906930 4.753692 3.482892 5.626360 2.802064 4.909925 2.176744 4.550772 6.017339 1.095252 5.382242 6.690068 7.939591 6.394605 8.503260 3.070098 4.077458 5.979354 5.297806 2.571451 3.766688 3.077517 2.535796 5.538000 6.592766 1.766805 0.000000 5.267739 9.361729 6.390977 7.842595 8.472878 9.902525 5.643980 4.146812 6.449570 3.513276 6.170807 2.178026 6.070709 7.258710 1.094031 7.032162 8.098342 8.795109 7.979293 9.659071 3.847067 4.304042 6.518946 6.213302 3.767683 4.311510 2.523845 2.465746 6.142815 7.646185 1.763799 1.769301 0.000000 2.764136 2.864047 5.864672 5.388229 4.780744 6.489897 4.768642 5.245145 5.259517 5.254019 3.426639 6.348123 2.152597 3.849363 6.264688 1.081333 3.397134 6.351379 2.152152 5.549932 5.026935 6.317924 6.315622 4.904449 4.332586 5.727488 7.258285 6.681997 5.993094 4.929684 6.302834 5.503307 7.233471 0.000000 5.621004 2.883849 4.674799 5.063601 4.918052 4.991210 4.686684 5.827245 5.512881 5.731917 3.426983 7.196772 3.856040 2.151603 7.988882 3.398841 1.082055 5.090698 2.153665 4.851961 6.380340 6.589351 6.380007 5.992662 5.232925 5.379920 7.799660 7.351771 4.565435 2.449784 8.178398 7.638741 8.999431 4.295709 0.000000 6.089632 7.657182 2.747102 2.129499 3.235263 2.152446 3.394306 4.669690 2.848785 5.767784 4.100301 7.027470 5.254682 4.076082 7.802473 6.172089 5.185312 1.077225 6.125963 3.155973 5.228241 4.558366 2.743008 3.822157 6.179669 5.567687 6.931046 7.774111 3.571476 3.519716 7.390533 8.097055 8.769885 7.111677 5.534971 0.000000 5.822047 5.899714 5.568897 3.137094 2.099554 2.154089 5.234701 6.654082 4.481855 7.648641 4.760130 9.066739 4.982582 4.622397 9.397634 5.125567 4.766107 3.142000 5.013614 1.078879 6.731500 7.139698 5.180602 4.640289 7.462587 7.765363 9.413838 9.777631 6.303768 4.843851 8.961702 9.225031 10.478917 5.681327 5.095291 4.169255 0.000000 C14H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3044874 0.2459607 0.1703421 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= 574 574 574 574 574 MxSgAt= 37 MxSgA2= 37. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1883.9701162058 37 37 37 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 -0.0470524282 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1889.1413431230 37 37 37 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 -0.0478984477 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1892.0147494043 37 37 37 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 -0.0476772693 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1889.4563750577 37 37 37 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 -0.0472200427 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1885.1674384201 37 37 37 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 -0.0470947308 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1886.8639393847 37 37 37 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 -0.0474654551 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1886.9899763190 37 37 37 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 -0.0474923927 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1887.3389761196 37 37 37 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 -0.0475273827 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1887.4054505694 37 37 37 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 -0.0475269735 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1887.4067755559 37 37 37 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 -0.0475341063 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1887.3642813768 37 37 37 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 -0.0475411580 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1887.2708711888 37 37 37 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 -0.0475396724 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1887.1988159691 37 37 37 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 -0.0475346810 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 558 RedAO= T EigKep= 1.52D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 9.96D-07 NBFU= 555 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= 573 573 573 573 573 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.36800126202 -1703.58691140651 -0.218910144491 -1703.89230867947 -0.305397272958 -1703.90271580767 -0.010407128206 -1703.91305456342 -0.010338755749 -1703.91343651205 -0.000381948624 -1703.91348573639 -0.000049224348 -1703.91348827637 -0.000002539976 -1703.91348851817 -0.000000241803 -1703.91348855535 -0.000000037177 -1703.91348855756 -0.000000002211 -1703.91348855792 -0.000000000357 -1703.91348855803 -0.000000000116 -1703.91348855820 -0.000000000165 -1703.91348855813 0.000000000063 -1703.91348856 15 1.698977314528e+03 -7.830667508062e+03 2.517571526598e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 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. 2.39119602e+00 -9.76356830e-02 -1.03208555e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 17 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006786886 -0.001563425 -0.013258301 -0.010301784 0.011160651 -0.000328271 0.000980604 -0.006893954 0.012745853 0.012017998 -0.004769225 0.002807867 -0.002361057 0.008983415 -0.016360500 -0.012293977 -0.004124490 0.007933983 0.001789080 0.003428052 -0.009574294 0.003891559 -0.001916755 -0.002278599 0.007288666 -0.003549468 -0.004877502 -0.000687978 0.001844811 0.002369087 0.000348689 0.000246379 0.001727006 0.002236863 0.000548434 0.001846077 -0.002458118 0.001575399 0.004477705 -0.000742475 -0.001354599 0.004650247 0.001715126 0.000779771 -0.003729105 -0.000941126 0.003392717 -0.003773572 -0.002206949 -0.000323021 0.004833374 0.009790995 -0.007660728 0.011375072 0.005290194 -0.005619090 -0.000227419 -0.018463897 0.003225256 -0.004610041 -0.000988421 0.000312508 0.000123670 -0.000753509 -0.000770960 0.001185743 0.000050206 0.000345177 0.001884033 -0.000466492 0.001063955 -0.000007285 -0.000865715 0.000556196 -0.000781939 -0.000853977 -0.000657571 0.001131416 0.000787683 -0.001763324 0.000349287 0.000558149 0.001619952 0.000990930 0.000340288 0.000239588 0.001066343 0.000879477 -0.001011763 0.000107610 -0.000821724 -0.001723177 -0.000747905 -0.001583261 0.001771776 -0.000209509 0.002366986 0.000685563 -0.000347028 -0.000130868 0.000278288 -0.000411112 -0.000938725 0.000691580 0.000512671 0.001212931 0.000746837 -0.000352637 -0.000472325 0.000205246 -0.000242958 0.018463897 0.004795748 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1703.91721577979 -1703.91721963921 -0.000003859415 -1703.91721965189 -0.000000012688 -1703.91721968365 -0.000000031755 -1703.91721968433 -0.000000000676 -1703.91721968491 -0.000000000579 -1703.91721968481 0.000000000096 -1703.91721968491 -0.000000000101 -1703.91721968474 0.000000000167 -1703.91721968 9 1.698345353834e+03 -7.784057697573e+03 2.494637404169e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 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) PT145650.500S Tue Jul 13 17:06:46 2021 2.41303833e+00 -1.41407719e-01 -1.02888799e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1703.9172197 3.102E-9 9.569E-6 -0.7253589,-4.1187009,4.8440597,-8.1674014,3.4439563,2.5981876 C01 [X(C14H17Cl2N3O1)] 2.5135705 0.2123595 0.7336397 0.000002364 -0.000004819 -0.000009330 -0.000009139 0.000009507 -0.000001668 -0.000030354 0.000017051 -0.000006618 -0.000024751 0.000000200 0.000024258 0.000005505 0.000004335 0.000021645 0.000014282 0.000015630 0.000000467 -0.000002034 -0.000029593 0.000015906 -0.000005379 0.000003450 -0.000010290 0.000033660 0.000000251 -0.000003178 0.000000234 0.000009548 0.000004011 -0.000005596 -0.000002118 0.000003271 0.000004563 0.000001580 -0.000001998 -0.000006473 -0.000003372 0.000012202 0.000011389 -0.000006708 -0.000011652 -0.000000873 0.000002055 -0.000006347 0.000002688 0.000008160 -0.000013866 -0.000013538 0.000013649 0.000000744 -0.000015926 0.000002119 -0.000022080 0.000013359 -0.000019353 0.000007432 0.000009410 -0.000023813 0.000003402 0.000000464 0.000001209 0.000000148 0.000003387 0.000005169 -0.000001097 -0.000001271 0.000002542 0.000005156 -0.000002969 -0.000001552 0.000002573 0.000002882 -0.000003261 -0.000004117 0.000000675 0.000004730 -0.000000318 0.000000695 0.000003436 -0.000001932 0.000000663 0.000000598 -0.000004740 0.000013461 -0.000004124 -0.000005384 0.000002459 -0.000002140 0.000001381 -0.000003238 0.000001514 -0.000001129 0.000000721 -0.000000861 -0.000001979 -0.000002797 -0.000002831 -0.000003001 -0.000005414 -0.000004001 -0.000000200 0.000002780 -0.000000124 -0.000002457 0.000004463 0.000003042 0.000006989 -0.000000351 -0.000001107 0.000003795 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DUBNIO PAULAPLA Optimization hexaconazole CONF28 water EM64L-G16RevC.01 105 C1[X(C14H17Cl2N3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization hexaconazole CONF28 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/water/CONF28/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 18 20 13 19 7 29 5 9 18 20 18 20 8 9 11 10 21 22 23 24 12 25 26 13 14 15 27 28 16 17 30 31 32 33 19 34 19 35 36 37 1.7695 1.7625 1.4367 0.966 1.3636 1.4578 1.3436 1.3208 1.3278 1.3624 1.5454 1.545 1.5441 1.5319 1.088 1.0946 1.09 1.0865 1.5349 1.0956 1.0965 1.4032 1.401 1.5319 1.0967 1.0954 1.3929 1.3903 1.0806 1.0936 1.0953 1.094 1.3873 1.0813 1.3867 1.0821 1.0772 1.0789 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 7 5 5 9 4 18 3 3 3 8 8 9 7 7 7 10 10 21 4 4 4 7 7 23 8 8 8 12 12 25 7 7 13 10 10 10 15 15 27 1 1 11 11 11 17 12 12 12 31 31 32 13 13 19 14 14 19 4 4 6 2 2 16 5 5 6 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 9 18 18 20 20 8 9 11 9 11 11 10 21 22 21 22 22 7 23 24 23 24 24 12 25 26 25 26 26 13 14 14 15 27 28 27 28 28 11 16 16 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 6 36 36 16 17 17 6 37 37 108.9546 121.5106 109.3702 128.4758 102.7093 102.6255 108.3807 104.1474 109.8066 109.0034 114.9709 109.9652 114.4423 109.8936 105.7486 110.0811 109.6793 106.6321 112.6372 108.5316 107.3313 108.4317 110.9274 108.8996 113.1406 109.5825 109.8108 108.9659 108.7522 106.358 125.2253 118.7603 115.9312 113.8042 109.264 108.4421 109.6368 109.0072 106.4176 122.6412 114.7347 122.6125 123.0219 118.7678 118.2077 111.9297 110.8026 110.978 107.6467 107.4675 107.834 118.7677 120.3938 120.836 118.5589 120.4641 120.9765 110.4722 122.8246 126.6979 119.0674 119.8356 121.0961 114.8136 121.7487 123.436 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 29 29 29 9 18 5 5 5 18 18 18 5 5 9 9 4 4 20 20 18 18 3 3 3 9 9 9 11 11 11 3 3 3 8 8 8 11 11 11 3 3 8 8 9 9 7 7 7 21 21 21 22 22 22 8 8 8 25 25 25 26 26 26 7 7 14 14 7 7 13 13 10 10 10 27 27 27 28 28 28 1 1 11 11 11 11 30 30 13 13 34 34 14 14 35 35 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 7 7 7 5 5 9 9 9 9 9 9 18 18 18 18 20 20 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 8 9 11 20 20 7 23 24 7 23 24 6 36 6 36 6 37 4 36 5 37 10 21 22 10 21 22 10 21 22 4 23 24 4 23 24 4 23 24 13 14 13 14 13 14 12 25 26 12 25 26 12 25 26 15 27 28 15 27 28 15 27 28 1 16 1 16 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 2 17 2 17 2 16 2 16 57.0952 173.0472 -69.2392 -172.365 -0.8256 96.5069 -143.421 -25.8738 -73.2807 46.7913 164.3386 1.031 -179.7562 171.8112 -8.9761 0.3771 -179.1623 -0.7416 -179.9165 0.2128 179.7434 -76.5971 158.9618 44.234 170.6449 46.2039 -68.524 46.6755 -77.7656 167.5065 66.6121 -53.5175 -173.0545 -177.873 61.9973 -57.5397 -50.992 -171.1216 69.3414 175.5071 -7.9541 52.9979 -130.4634 -70.4617 106.0771 173.8996 -64.2857 52.1941 -61.759 60.0557 176.5356 55.2674 177.0822 -66.438 64.9901 -57.9158 -173.52 -57.1699 179.9242 64.32 -172.7118 64.3822 -51.222 -0.7854 177.9134 -177.4115 1.2873 -177.8583 1.5555 -1.0019 178.4118 -64.5201 55.6478 175.4195 58.1816 178.3495 -61.8789 174.3048 -65.5273 54.2443 178.0244 -1.4122 -0.7692 179.7942 0.203 179.9552 -179.2139 0.5384 -179.7554 -0.109 -0.3214 179.325 -179.974 0.3824 0.2752 -179.3685 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00090 0.00204 0.00258 0.00322 0.00380 0.00424 0.00510 0.00825 0.00989 0.01320 0.01735 0.01785 0.02057 0.02370 0.02396 0.02503 0.02664 0.02938 0.03398 0.03586 0.03669 0.03733 0.03761 0.03837 0.03887 0.04127 0.04249 0.04495 0.04625 0.04984 0.05458 0.05784 0.07013 0.07145 0.07252 0.07518 0.07703 0.08269 0.08503 0.10169 0.10900 0.11060 0.11332 0.11934 0.11949 0.11963 0.12313 0.12424 0.13273 0.14000 0.14798 0.15326 0.15730 0.15899 0.17237 0.17701 0.18142 0.19057 0.19615 0.20523 0.21229 0.22314 0.22411 0.22563 0.22978 0.23890 0.25255 0.25295 0.26065 0.26679 0.28020 0.28684 0.30174 0.30593 0.31744 0.32174 0.32446 0.32836 0.32976 0.33036 0.33086 0.33666 0.33960 0.34076 0.34402 0.34816 0.35201 0.35544 0.36257 0.36448 0.36727 0.37114 0.37349 0.38014 0.39839 0.39988 0.42013 0.43967 0.46091 0.46491 0.48886 0.50434 0.51775 0.55082 0.63731 Angle between quadratic step and forces= 71.61 degrees. 1 2 0.00064920 0.00000032 0.00000027 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.34390 3.33070 2.71497 1.82552 2.57692 2.75482 2.53901 2.49595 2.50919 2.57465 2.92037 2.91957 2.91787 2.89490 2.05602 2.06854 2.05972 2.05317 2.90057 2.07046 2.07215 2.65166 2.64753 2.89495 2.07246 2.07007 2.63227 2.62737 2.04195 2.06652 2.06973 2.06742 2.62161 2.04342 2.62045 2.04479 2.03566 2.03879 1.90162 2.12076 1.90887 2.24232 1.79261 1.79115 1.89160 1.81771 1.91649 1.90247 2.00662 1.91925 1.99740 1.91800 1.84566 1.92128 1.91427 1.86108 1.96589 1.89423 1.87328 1.89249 1.93605 1.90066 1.97468 1.91258 1.91656 1.90181 1.89808 1.85630 2.18559 2.07276 2.02338 1.98626 1.90702 1.89267 1.91352 1.90253 1.85734 2.14049 2.00250 2.13999 2.14714 2.07289 2.06311 1.95354 1.93387 1.93693 1.87879 1.87566 1.88206 2.07289 2.10127 2.10899 2.06924 2.10249 2.11144 1.92810 2.14369 2.21130 2.07812 2.09153 2.11353 2.00388 2.12492 2.15436 0.99650 3.02024 -1.20845 -3.00834 -0.01441 1.68436 -2.50317 -0.45158 -1.27899 0.81666 2.86825 0.01799 -3.13734 2.99867 -0.15666 0.00658 -3.12697 -0.01294 -3.14014 0.00371 3.13711 -1.33687 2.77441 0.77203 2.97832 0.80641 -1.19597 0.81464 -1.35727 2.92354 1.16260 -0.93406 -3.02037 -3.10447 1.08206 -1.00426 -0.88998 -2.98664 1.21023 3.06318 -0.13883 0.92499 -2.27702 -1.22979 1.85139 3.03512 -1.12200 0.91096 -1.07790 1.04817 3.08113 0.96460 3.09067 -1.15956 1.13429 -1.01082 -3.02850 -0.99780 3.14027 1.12260 -3.01439 1.12368 -0.89399 -0.01371 3.10518 -3.09641 0.02247 -3.10421 0.02715 -0.01749 3.11387 -1.12609 0.97124 3.06165 1.01546 3.11279 -1.07999 3.04219 -1.14367 0.94674 3.10711 -0.02465 -0.01343 3.13800 0.00354 3.14081 -3.12787 0.00940 -3.13732 -0.00190 -0.00561 3.12981 -3.14114 0.00667 0.00480 -3.13057 0.00001 0.00001 -0.00002 -0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 -0.00002 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -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 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -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 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00008 -0.00009 -0.00001 -0.00004 0.00007 -0.00005 -0.00000 -0.00003 -0.00004 0.00002 -0.00008 0.00002 0.00006 -0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00005 -0.00000 -0.00000 -0.00001 -0.00000 0.00003 0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00004 0.00000 0.00000 0.00004 -0.00001 -0.00001 0.00016 -0.00001 -0.00008 0.00005 -0.00021 0.00011 0.00007 -0.00005 0.00006 -0.00004 -0.00004 -0.00000 -0.00010 -0.00003 -0.00002 0.00001 0.00009 0.00005 -0.00007 -0.00001 0.00005 0.00002 0.00001 0.00001 0.00004 -0.00004 0.00001 -0.00002 -0.00001 0.00004 0.00001 -0.00001 -0.00001 -0.00002 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-0.00053 -0.00061 -0.00057 -0.00004 0.00008 0.00027 0.00040 0.00009 -0.00004 0.00009 -0.00004 -0.00012 0.00001 0.00019 0.00023 0.00022 0.00009 0.00013 0.00012 0.00005 0.00010 0.00009 -0.00031 -0.00021 -0.00034 -0.00011 -0.00001 -0.00014 -0.00026 -0.00016 -0.00029 0.00033 0.00065 0.00033 0.00065 0.00033 0.00065 -0.00030 -0.00033 -0.00031 -0.00035 -0.00038 -0.00035 -0.00040 -0.00043 -0.00040 0.00035 0.00035 0.00034 0.00040 0.00040 0.00039 0.00037 0.00037 0.00037 0.00027 0.00032 -0.00005 0.00001 -0.00032 -0.00024 -0.00003 0.00005 0.00067 0.00066 0.00067 0.00065 0.00064 0.00065 0.00064 0.00064 0.00064 0.00008 0.00012 0.00003 0.00006 0.00000 0.00004 -0.00007 -0.00004 -0.00008 -0.00006 -0.00011 -0.00009 0.00006 0.00004 0.00003 0.00001 3.34397 3.33079 2.71488 1.82551 2.57688 2.75489 2.53896 2.49594 2.50917 2.57461 2.92039 2.91949 2.91789 2.89497 2.05601 2.06855 2.05970 2.05316 2.90059 2.07045 2.07217 2.65166 2.64749 2.89495 2.07246 2.07006 2.63226 2.62741 2.04195 2.06651 2.06972 2.06741 2.62163 2.04342 2.62042 2.04478 2.03567 2.03879 1.90158 2.12076 1.90887 2.24236 1.79261 1.79115 1.89176 1.81771 1.91640 1.90252 2.00641 1.91937 1.99746 1.91796 1.84573 1.92124 1.91423 1.86108 1.96579 1.89420 1.87327 1.89250 1.93614 1.90071 1.97461 1.91256 1.91661 1.90183 1.89810 1.85630 2.18563 2.07272 2.02339 1.98624 1.90700 1.89271 1.91354 1.90252 1.85733 2.14048 2.00250 2.14001 2.14714 2.07284 2.06317 1.95354 1.93386 1.93693 1.87879 1.87566 1.88207 2.07284 2.10132 2.10898 2.06922 2.10250 2.11146 1.92812 2.14368 2.21130 2.07809 2.09150 2.11357 2.00387 2.12491 2.15437 0.99425 3.01812 -1.21049 -3.00866 -0.01444 1.68418 -2.50343 -0.45180 -1.27952 0.81605 2.86768 0.01795 -3.13726 2.99894 -0.15626 0.00668 -3.12701 -0.01285 -3.14017 0.00359 3.13713 -1.33668 2.77464 0.77225 2.97841 0.80654 -1.19585 0.81469 -1.35717 2.92363 1.16229 -0.93427 -3.02071 -3.10458 1.08205 -1.00439 -0.89024 -2.98680 1.20995 3.06350 -0.13818 0.92532 -2.27636 -1.22946 1.85205 3.03482 -1.12233 0.91065 -1.07825 1.04779 3.08077 0.96420 3.09024 -1.15997 1.13464 -1.01047 -3.02815 -0.99741 3.14067 1.12299 -3.01402 1.12406 -0.89363 -0.01344 3.10550 -3.09646 0.02248 -3.10453 0.02690 -0.01752 3.11392 -1.12542 0.97190 3.06232 1.01611 3.11343 -1.07934 3.04283 -1.14303 0.94738 3.10720 -0.02453 -0.01339 3.13806 0.00355 3.14085 -3.12794 0.00936 -3.13740 -0.00196 -0.00572 3.12972 -3.14108 0.00671 0.00483 -3.13056 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.002357 0.000649 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.538994e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1887.1988159691 37 37 37 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 -0.0475346810 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.370770 0.000000 4.670393 6.696818 0.000000 4.237224 6.468717 2.881130 0.000000 4.085748 5.829561 4.002787 1.363648 0.000000 6.095093 6.716753 4.155027 2.194593 2.260789 0.000000 3.256338 6.121206 1.436700 2.499164 3.377381 4.315056 0.000000 3.232717 6.973078 2.419210 3.831830 4.678667 5.798925 1.545394 0.000000 3.481518 6.789669 2.352887 1.457788 2.462249 3.609918 1.544969 2.515966 0.000000 3.729412 6.778036 3.138684 5.071746 5.810359 6.852278 2.587309 1.531915 3.910759 0.000000 2.789028 4.579603 2.439595 2.896993 3.202588 4.333833 1.544068 2.605204 2.529853 3.039835 0.000000 4.611062 8.058045 4.447659 6.373318 7.144003 8.258069 3.952042 2.559463 5.073007 1.534916 4.530144 0.000000 1.769515 4.014641 3.781178 3.640874 3.495706 5.126634 2.617731 3.221581 3.257161 3.516875 1.403199 4.816419 0.000000 4.047382 4.017163 2.713693 3.377716 3.603688 4.098647 2.535484 3.734219 3.484779 3.905518 1.401014 5.434453 2.377215 0.000000 4.256235 8.394784 5.434598 6.803087 7.406291 8.852342 4.601590 3.141787 5.436554 2.569227 5.088338 1.531944 4.996961 6.208539 0.000000 2.670973 2.721581 4.881893 4.598180 4.140546 5.662541 3.898047 4.553847 4.512548 4.598890 2.452770 5.855778 1.392935 2.768071 6.006331 0.000000 4.539355 2.731541 4.097271 4.386147 4.229980 4.731704 3.842433 4.936561 4.680088 4.910157 2.453356 6.384694 2.774053 1.390346 7.064392 2.415494 0.000000 5.488416 6.942918 3.024249 1.343588 2.209101 1.327807 3.258767 4.669260 2.523425 5.804389 3.668900 7.141842 4.645112 3.691916 7.774844 5.467739 4.667760 0.000000 3.976667 1.762531 4.989121 4.897822 4.458276 5.474451 4.358862 5.250987 5.084739 5.183726 2.817100 6.550559 2.392665 2.387327 6.957466 1.387297 1.386682 5.461742 0.000000 5.303512 6.004139 4.566123 2.096794 1.320798 1.362446 4.291323 5.727882 3.495239 6.785892 4.026022 8.190426 4.461074 3.989734 8.585637 4.866211 4.426704 2.100042 4.839396 0.000000 2.602554 7.134535 3.334633 4.023226 4.677108 6.144915 2.171691 1.087997 2.638551 2.162184 2.998468 2.822213 3.177622 4.317789 2.827962 4.522733 5.398524 5.076496 5.462290 5.869656 0.000000 4.207420 7.971002 2.485942 4.106316 5.159703 6.023168 2.122433 1.094627 2.760186 2.162029 3.488609 2.768663 4.256647 4.479408 3.460269 5.602290 5.776338 4.775011 6.230017 6.141146 1.750344 0.000000 4.346940 7.838616 2.513546 2.079222 3.268653 4.003093 2.154013 2.740617 1.089957 4.216755 3.461469 5.184292 4.277788 4.334154 5.595162 5.570400 5.612215 2.767017 6.118664 4.148720 2.923895 2.535739 0.000000 2.815273 6.816661 3.315873 2.061375 2.545259 4.231306 2.183237 2.740173 1.086490 4.133952 2.854780 5.157401 3.098960 4.023780 5.208936 4.348722 5.058093 3.336737 5.173884 3.791269 2.411900 3.134526 1.770773 0.000000 3.174472 5.905227 3.645959 5.222977 5.723437 6.945984 2.868638 2.161550 4.198551 1.095643 2.747697 2.156278 2.868591 3.600804 2.785696 3.761231 4.358293 6.046183 4.406432 6.708209 2.494369 3.065253 4.740469 4.277795 0.000000 4.567073 6.808169 2.822171 5.237325 6.070284 6.770198 2.780480 2.165127 4.245359 1.096535 3.199210 2.154182 3.974521 3.692725 3.494074 4.942129 4.718214 5.735317 5.243162 6.882178 3.065652 2.537572 4.495942 4.705899 1.754864 0.000000 5.350710 8.920216 4.459386 6.529381 7.457787 8.396232 4.198437 2.784010 5.191830 2.160891 5.075599 1.096698 5.557354 5.947928 2.163054 6.696680 7.031536 7.191659 7.343358 8.469034 3.153053 2.542993 5.073111 5.379585 3.060419 2.505896 0.000000 5.309525 8.166324 5.086374 7.206084 7.941674 8.978660 4.724220 3.484374 5.984522 2.149358 5.092279 1.095432 5.349904 5.812349 2.154047 6.212556 6.625072 7.907745 6.787682 8.931534 3.829023 3.736246 6.149713 6.117052 2.495375 2.407700 1.755509 0.000000 4.981785 6.661720 0.966024 3.787865 4.815226 4.936253 1.974571 2.556839 3.213289 2.772998 2.678403 4.056834 3.996313 2.761186 5.236372 4.998728 4.064208 3.892962 5.007252 5.349413 3.600020 2.661829 3.388299 4.082342 3.305735 2.159746 4.093723 4.524448 0.000000 4.924375 4.857638 2.276797 3.431205 3.934558 3.860751 2.694962 3.952778 3.629171 4.160188 2.141861 5.666496 3.362098 1.080552 6.630788 3.848408 2.126235 3.378301 3.359112 4.116696 4.720026 4.472817 4.274457 4.401615 4.102956 3.710393 6.011784 6.029209 2.260948 0.000000 3.936902 8.608555 5.281996 6.300942 6.909264 8.433876 4.342568 2.884977 4.887518 2.885899 5.010696 2.189526 4.915414 6.259539 1.093553 6.051150 7.204152 7.335888 7.095152 8.137119 2.292530 3.096559 4.962676 4.543963 3.208982 3.891598 2.514386 3.077244 5.274795 6.680756 0.000000 3.755497 7.704629 5.736743 6.895933 7.315235 8.906930 4.753692 3.482892 5.626360 2.802064 4.909925 2.176744 4.550772 6.017339 1.095252 5.382242 6.690068 7.939591 6.394605 8.503260 3.070098 4.077458 5.979354 5.297806 2.571451 3.766688 3.077517 2.535796 5.538000 6.592766 1.766805 0.000000 5.267739 9.361729 6.390977 7.842595 8.472878 9.902525 5.643980 4.146812 6.449570 3.513276 6.170807 2.178026 6.070709 7.258710 1.094031 7.032162 8.098342 8.795109 7.979293 9.659071 3.847067 4.304042 6.518946 6.213302 3.767683 4.311510 2.523845 2.465746 6.142815 7.646185 1.763799 1.769301 0.000000 2.764136 2.864047 5.864672 5.388229 4.780744 6.489897 4.768642 5.245145 5.259517 5.254019 3.426639 6.348123 2.152597 3.849363 6.264688 1.081333 3.397134 6.351379 2.152152 5.549932 5.026935 6.317924 6.315622 4.904449 4.332586 5.727488 7.258285 6.681997 5.993094 4.929684 6.302834 5.503307 7.233471 0.000000 5.621004 2.883849 4.674799 5.063601 4.918052 4.991210 4.686684 5.827245 5.512881 5.731917 3.426983 7.196772 3.856040 2.151603 7.988882 3.398841 1.082055 5.090698 2.153665 4.851961 6.380340 6.589351 6.380007 5.992662 5.232925 5.379920 7.799660 7.351771 4.565435 2.449784 8.178398 7.638741 8.999431 4.295709 0.000000 6.089632 7.657182 2.747102 2.129499 3.235263 2.152446 3.394306 4.669690 2.848785 5.767784 4.100301 7.027470 5.254682 4.076082 7.802473 6.172089 5.185312 1.077225 6.125963 3.155973 5.228241 4.558366 2.743008 3.822157 6.179669 5.567687 6.931046 7.774111 3.571476 3.519716 7.390533 8.097055 8.769885 7.111677 5.534971 0.000000 5.822047 5.899714 5.568897 3.137094 2.099554 2.154089 5.234701 6.654082 4.481855 7.648641 4.760130 9.066739 4.982582 4.622397 9.397634 5.125567 4.766107 3.142000 5.013614 1.078879 6.731500 7.139698 5.180602 4.640289 7.462587 7.765363 9.413838 9.777631 6.303768 4.843851 8.961702 9.225031 10.478917 5.681327 5.095291 4.169255 0.000000 C14H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3044874 0.2459607 0.1703421 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= 558 RedAO= T EigKep= 1.52D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 9.96D-07 NBFU= 555 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= 573 573 573 573 573 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.91721968478 -1703.91721968 1 1.698345354083e+03 -7.784057696215e+03 2.494637402562e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11426 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.88D-14 1.00D-09 XBig12= 2.05D+02 5.15D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.88D-14 1.00D-09 XBig12= 3.67D+01 9.10D-01. 111 vectors produced by pass 2 Test12= 3.88D-14 1.00D-09 XBig12= 2.70D-01 4.55D-02. 111 vectors produced by pass 3 Test12= 3.88D-14 1.00D-09 XBig12= 1.61D-03 2.72D-03. 111 vectors produced by pass 4 Test12= 3.88D-14 1.00D-09 XBig12= 4.62D-06 1.76D-04. 100 vectors produced by pass 5 Test12= 3.88D-14 1.00D-09 XBig12= 9.10D-09 8.02D-06. 40 vectors produced by pass 6 Test12= 3.88D-14 1.00D-09 XBig12= 1.35D-11 2.83D-07. 3 vectors produced by pass 7 Test12= 3.88D-14 1.00D-09 XBig12= 1.88D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 698 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 298.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 321.401 34.328 287.401 24.946 -30.177 285.603 332.055 38.436 299.709 32.836 -37.825 312.754 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT104350S Tue Jul 13 19:07:10 2021 2.41303767e+00 -1.41408088e-01 -1.02888801e+00 3.21401148e+02 3.43276672e+01 2.87401160e+02 2.49458286e+01 -3.01774701e+01 2.85603411e+02 -9.7238 -5.6461 -0.0014 0.0015 0.0021 3.8051 22.5047 26.6320 33.2416 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.2387 26.6124 32.9877 38.8209 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0.0467846 0.0904635 -0.0631945 -0.0484862 -0.0562959 -0.1110667 -0.1454786 -0.0269136 -0.1041918 -0.0525692 -0.0012469 0.1437875 -0.068347 0.1285749 -0.0965289 0.1107133 -0.0266699 0.0761415 -0.0030113 -0.223204 -0.0741044 0.0816931 -0.0750163 0.0827336 0.0279343 0.0609772 0.0197551 0.0320492 0.1588947 0.0405924 0.0096264 0.04161 0.1283084 0.0486665 0.011193 0.0546038 0.0810097 0.09571 0.0599 0.0899153 0.0597161 0.143088 -0.0202888 0.0817742 -0.0103827 0.0595579 0.1036194 0.0102544 -0.0073912 0.0240166 0.1836347 0.0455983 -0.0326949 0.0382456 0.1439152 0.0274821 0.0226298 -0.0436552 0.024815 0.1689447 0.0429684 -0.0336146 0.0517758 0.11739 315.0849823|-40.4958832|282.0959148|-24.117104|-24.9780924|297.224822 0.000002364 -0.000004822 -0.000009325 -0.000009137 0.000009504 -0.000001670 -0.000030358 0.000017044 -0.000006619 -0.000024737 0.000000187 0.000024253 0.000005475 0.000004350 0.000021624 0.000014290 0.000015631 0.000000462 -0.000002046 -0.000029596 0.000015915 -0.000005361 0.000003457 -0.000010289 0.000033677 0.000000266 -0.000003167 0.000000232 0.000009541 0.000004015 -0.000005585 -0.000002153 0.000003278 0.000004568 0.000001580 -0.000002002 -0.000006480 -0.000003336 0.000012170 0.000011368 -0.000006693 -0.000011641 -0.000000876 0.000002057 -0.000006346 0.000002673 0.000008174 -0.000013859 -0.000013553 0.000013674 0.000000725 -0.000015942 0.000002108 -0.000022056 0.000013391 -0.000019389 0.000007440 0.000009412 -0.000023814 0.000003403 0.000000463 0.000001209 0.000000147 0.000003386 0.000005169 -0.000001097 -0.000001268 0.000002536 0.000005157 -0.000002969 -0.000001551 0.000002565 0.000002879 -0.000003258 -0.000004118 0.000000675 0.000004731 -0.000000317 0.000000694 0.000003437 -0.000001932 0.000000663 0.000000598 -0.000004740 0.000013464 -0.000004122 -0.000005380 0.000002461 -0.000002144 0.000001385 -0.000003238 0.000001514 -0.000001129 0.000000722 -0.000000862 -0.000001978 -0.000002797 -0.000002831 -0.000003000 -0.000005412 -0.000004004 -0.000000200 0.000002784 -0.000000126 -0.000002459 0.000004465 0.000003042 0.000006988 -0.000000347 -0.000001107 0.000003796 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 13-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C14H17Cl2N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/water/CONF28/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction hexaconazole CONF28 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1887.1988159691 37 37 37 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 -0.0475346810 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.370770 0.000000 4.670393 6.696818 0.000000 4.237224 6.468717 2.881130 0.000000 4.085748 5.829561 4.002787 1.363648 0.000000 6.095093 6.716753 4.155027 2.194593 2.260789 0.000000 3.256338 6.121206 1.436700 2.499164 3.377381 4.315056 0.000000 3.232717 6.973078 2.419210 3.831830 4.678667 5.798925 1.545394 0.000000 3.481518 6.789669 2.352887 1.457788 2.462249 3.609918 1.544969 2.515966 0.000000 3.729412 6.778036 3.138684 5.071746 5.810359 6.852278 2.587309 1.531915 3.910759 0.000000 2.789028 4.579603 2.439595 2.896993 3.202588 4.333833 1.544068 2.605204 2.529853 3.039835 0.000000 4.611062 8.058045 4.447659 6.373318 7.144003 8.258069 3.952042 2.559463 5.073007 1.534916 4.530144 0.000000 1.769515 4.014641 3.781178 3.640874 3.495706 5.126634 2.617731 3.221581 3.257161 3.516875 1.403199 4.816419 0.000000 4.047382 4.017163 2.713693 3.377716 3.603688 4.098647 2.535484 3.734219 3.484779 3.905518 1.401014 5.434453 2.377215 0.000000 4.256235 8.394784 5.434598 6.803087 7.406291 8.852342 4.601590 3.141787 5.436554 2.569227 5.088338 1.531944 4.996961 6.208539 0.000000 2.670973 2.721581 4.881893 4.598180 4.140546 5.662541 3.898047 4.553847 4.512548 4.598890 2.452770 5.855778 1.392935 2.768071 6.006331 0.000000 4.539355 2.731541 4.097271 4.386147 4.229980 4.731704 3.842433 4.936561 4.680088 4.910157 2.453356 6.384694 2.774053 1.390346 7.064392 2.415494 0.000000 5.488416 6.942918 3.024249 1.343588 2.209101 1.327807 3.258767 4.669260 2.523425 5.804389 3.668900 7.141842 4.645112 3.691916 7.774844 5.467739 4.667760 0.000000 3.976667 1.762531 4.989121 4.897822 4.458276 5.474451 4.358862 5.250987 5.084739 5.183726 2.817100 6.550559 2.392665 2.387327 6.957466 1.387297 1.386682 5.461742 0.000000 5.303512 6.004139 4.566123 2.096794 1.320798 1.362446 4.291323 5.727882 3.495239 6.785892 4.026022 8.190426 4.461074 3.989734 8.585637 4.866211 4.426704 2.100042 4.839396 0.000000 2.602554 7.134535 3.334633 4.023226 4.677108 6.144915 2.171691 1.087997 2.638551 2.162184 2.998468 2.822213 3.177622 4.317789 2.827962 4.522733 5.398524 5.076496 5.462290 5.869656 0.000000 4.207420 7.971002 2.485942 4.106316 5.159703 6.023168 2.122433 1.094627 2.760186 2.162029 3.488609 2.768663 4.256647 4.479408 3.460269 5.602290 5.776338 4.775011 6.230017 6.141146 1.750344 0.000000 4.346940 7.838616 2.513546 2.079222 3.268653 4.003093 2.154013 2.740617 1.089957 4.216755 3.461469 5.184292 4.277788 4.334154 5.595162 5.570400 5.612215 2.767017 6.118664 4.148720 2.923895 2.535739 0.000000 2.815273 6.816661 3.315873 2.061375 2.545259 4.231306 2.183237 2.740173 1.086490 4.133952 2.854780 5.157401 3.098960 4.023780 5.208936 4.348722 5.058093 3.336737 5.173884 3.791269 2.411900 3.134526 1.770773 0.000000 3.174472 5.905227 3.645959 5.222977 5.723437 6.945984 2.868638 2.161550 4.198551 1.095643 2.747697 2.156278 2.868591 3.600804 2.785696 3.761231 4.358293 6.046183 4.406432 6.708209 2.494369 3.065253 4.740469 4.277795 0.000000 4.567073 6.808169 2.822171 5.237325 6.070284 6.770198 2.780480 2.165127 4.245359 1.096535 3.199210 2.154182 3.974521 3.692725 3.494074 4.942129 4.718214 5.735317 5.243162 6.882178 3.065652 2.537572 4.495942 4.705899 1.754864 0.000000 5.350710 8.920216 4.459386 6.529381 7.457787 8.396232 4.198437 2.784010 5.191830 2.160891 5.075599 1.096698 5.557354 5.947928 2.163054 6.696680 7.031536 7.191659 7.343358 8.469034 3.153053 2.542993 5.073111 5.379585 3.060419 2.505896 0.000000 5.309525 8.166324 5.086374 7.206084 7.941674 8.978660 4.724220 3.484374 5.984522 2.149358 5.092279 1.095432 5.349904 5.812349 2.154047 6.212556 6.625072 7.907745 6.787682 8.931534 3.829023 3.736246 6.149713 6.117052 2.495375 2.407700 1.755509 0.000000 4.981785 6.661720 0.966024 3.787865 4.815226 4.936253 1.974571 2.556839 3.213289 2.772998 2.678403 4.056834 3.996313 2.761186 5.236372 4.998728 4.064208 3.892962 5.007252 5.349413 3.600020 2.661829 3.388299 4.082342 3.305735 2.159746 4.093723 4.524448 0.000000 4.924375 4.857638 2.276797 3.431205 3.934558 3.860751 2.694962 3.952778 3.629171 4.160188 2.141861 5.666496 3.362098 1.080552 6.630788 3.848408 2.126235 3.378301 3.359112 4.116696 4.720026 4.472817 4.274457 4.401615 4.102956 3.710393 6.011784 6.029209 2.260948 0.000000 3.936902 8.608555 5.281996 6.300942 6.909264 8.433876 4.342568 2.884977 4.887518 2.885899 5.010696 2.189526 4.915414 6.259539 1.093553 6.051150 7.204152 7.335888 7.095152 8.137119 2.292530 3.096559 4.962676 4.543963 3.208982 3.891598 2.514386 3.077244 5.274795 6.680756 0.000000 3.755497 7.704629 5.736743 6.895933 7.315235 8.906930 4.753692 3.482892 5.626360 2.802064 4.909925 2.176744 4.550772 6.017339 1.095252 5.382242 6.690068 7.939591 6.394605 8.503260 3.070098 4.077458 5.979354 5.297806 2.571451 3.766688 3.077517 2.535796 5.538000 6.592766 1.766805 0.000000 5.267739 9.361729 6.390977 7.842595 8.472878 9.902525 5.643980 4.146812 6.449570 3.513276 6.170807 2.178026 6.070709 7.258710 1.094031 7.032162 8.098342 8.795109 7.979293 9.659071 3.847067 4.304042 6.518946 6.213302 3.767683 4.311510 2.523845 2.465746 6.142815 7.646185 1.763799 1.769301 0.000000 2.764136 2.864047 5.864672 5.388229 4.780744 6.489897 4.768642 5.245145 5.259517 5.254019 3.426639 6.348123 2.152597 3.849363 6.264688 1.081333 3.397134 6.351379 2.152152 5.549932 5.026935 6.317924 6.315622 4.904449 4.332586 5.727488 7.258285 6.681997 5.993094 4.929684 6.302834 5.503307 7.233471 0.000000 5.621004 2.883849 4.674799 5.063601 4.918052 4.991210 4.686684 5.827245 5.512881 5.731917 3.426983 7.196772 3.856040 2.151603 7.988882 3.398841 1.082055 5.090698 2.153665 4.851961 6.380340 6.589351 6.380007 5.992662 5.232925 5.379920 7.799660 7.351771 4.565435 2.449784 8.178398 7.638741 8.999431 4.295709 0.000000 6.089632 7.657182 2.747102 2.129499 3.235263 2.152446 3.394306 4.669690 2.848785 5.767784 4.100301 7.027470 5.254682 4.076082 7.802473 6.172089 5.185312 1.077225 6.125963 3.155973 5.228241 4.558366 2.743008 3.822157 6.179669 5.567687 6.931046 7.774111 3.571476 3.519716 7.390533 8.097055 8.769885 7.111677 5.534971 0.000000 5.822047 5.899714 5.568897 3.137094 2.099554 2.154089 5.234701 6.654082 4.481855 7.648641 4.760130 9.066739 4.982582 4.622397 9.397634 5.125567 4.766107 3.142000 5.013614 1.078879 6.731500 7.139698 5.180602 4.640289 7.462587 7.765363 9.413838 9.777631 6.303768 4.843851 8.961702 9.225031 10.478917 5.681327 5.095291 4.169255 0.000000 C14H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3044874 0.2459607 0.1703421 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= 558 RedAO= T EigKep= 1.52D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 9.96D-07 NBFU= 555 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= 573 573 573 573 573 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.91721968473 -1703.91721968 1 1.698345353463e+03 -7.784057697794e+03 2.494637404761e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 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. PT1258.900S Tue Jul 13 19:08:46 2021 GINC-DUBNIO PAULAPLA 13-Jul-2021 0 Wavefunction hexaconazole CONF28 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1703.9172197 RMSD=5.198e-09 Dipole=2.5135712,0.2123592,0.7336395 Quadrupole=-0.7253607,-4.1187008,4.8440616,-8.1674023,3.4439574,2.5981883 PG=C01 [X(C14H17Cl2N3O1)] 0 0.8307763118 0.7490458098 -2.2405532446 0 -2.9625196452 3.5234978746 0.3591558496 0 1.1411426063 -1.5680333061 1.8026370117 0 -0.7748191998 -2.5456193086 -0.1142159959 0 -1.8021409255 -2.0565280758 -0.8658384428 0 -2.5994161411 -3.1582163542 0.940207032 0 1.125442062 -1.0312166028 0.4700876164 0 2.5783750633 -0.6994795511 0.0612141697 0 0.6117125185 -2.1989169075 -0.4013974661 0 3.1357301499 0.5831057761 0.6865901846 0 0.1402388289 0.1553643841 0.3956138287 0 4.6234069509 0.805904141 0.3813944661 0 -0.0605453206 0.9713178591 -0.7281629922 0 -0.6807624756 0.4201644256 1.4995517186 0 4.9218765886 1.0393589996 -1.1029459004 0 -0.9960667276 2.0031236485 -0.7492347056 0 -1.6285275114 1.4373380911 1.5122890216 0 -1.2719810196 -3.1837283435 0.9585725646 0 -1.7717719018 2.2241815516 0.379484871 0 -2.8680664933 -2.4542727243 -0.1949358546 0 2.6559381414 -0.650755014 -1.0229199822 0 3.1798432316 -1.5566407665 0.3801477715 0 1.2342976064 -3.0725716007 -0.2087307585 0 0.6711402314 -1.9503919952 -1.4574112176 0 2.5650329293 1.4458232613 0.3254025386 0 2.9992252716 0.5559659527 1.7742570504 0 5.1996289855 -0.0545997311 0.7422935897 0 4.9689034595 1.6725854444 0.9553862306 0 1.5570698135 -0.9274339627 2.3941086488 0 -0.5828564001 -0.1977639076 2.3805572517 0 4.6870984491 0.1605161928 -1.709883513 0 4.3333540641 1.8776388847 -1.4908949668 0 5.979510092 1.2724195547 -1.257856357 0 -1.1188095342 2.6123334881 -1.6341525725 0 -2.2416171056 1.6049834376 2.3879943574 0 -0.647311674 -3.6507698683 1.7015896197 0 -3.8679258685 -2.2370247851 -0.5370839648 Gaussian 16 13-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C14H17Cl2N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/water/CONF28/opt #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 hexaconazole CONF28 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1887.1988159691 37 37 37 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 -0.0475346810 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.370770 0.000000 4.670393 6.696818 0.000000 4.237224 6.468717 2.881130 0.000000 4.085748 5.829561 4.002787 1.363648 0.000000 6.095093 6.716753 4.155027 2.194593 2.260789 0.000000 3.256338 6.121206 1.436700 2.499164 3.377381 4.315056 0.000000 3.232717 6.973078 2.419210 3.831830 4.678667 5.798925 1.545394 0.000000 3.481518 6.789669 2.352887 1.457788 2.462249 3.609918 1.544969 2.515966 0.000000 3.729412 6.778036 3.138684 5.071746 5.810359 6.852278 2.587309 1.531915 3.910759 0.000000 2.789028 4.579603 2.439595 2.896993 3.202588 4.333833 1.544068 2.605204 2.529853 3.039835 0.000000 4.611062 8.058045 4.447659 6.373318 7.144003 8.258069 3.952042 2.559463 5.073007 1.534916 4.530144 0.000000 1.769515 4.014641 3.781178 3.640874 3.495706 5.126634 2.617731 3.221581 3.257161 3.516875 1.403199 4.816419 0.000000 4.047382 4.017163 2.713693 3.377716 3.603688 4.098647 2.535484 3.734219 3.484779 3.905518 1.401014 5.434453 2.377215 0.000000 4.256235 8.394784 5.434598 6.803087 7.406291 8.852342 4.601590 3.141787 5.436554 2.569227 5.088338 1.531944 4.996961 6.208539 0.000000 2.670973 2.721581 4.881893 4.598180 4.140546 5.662541 3.898047 4.553847 4.512548 4.598890 2.452770 5.855778 1.392935 2.768071 6.006331 0.000000 4.539355 2.731541 4.097271 4.386147 4.229980 4.731704 3.842433 4.936561 4.680088 4.910157 2.453356 6.384694 2.774053 1.390346 7.064392 2.415494 0.000000 5.488416 6.942918 3.024249 1.343588 2.209101 1.327807 3.258767 4.669260 2.523425 5.804389 3.668900 7.141842 4.645112 3.691916 7.774844 5.467739 4.667760 0.000000 3.976667 1.762531 4.989121 4.897822 4.458276 5.474451 4.358862 5.250987 5.084739 5.183726 2.817100 6.550559 2.392665 2.387327 6.957466 1.387297 1.386682 5.461742 0.000000 5.303512 6.004139 4.566123 2.096794 1.320798 1.362446 4.291323 5.727882 3.495239 6.785892 4.026022 8.190426 4.461074 3.989734 8.585637 4.866211 4.426704 2.100042 4.839396 0.000000 2.602554 7.134535 3.334633 4.023226 4.677108 6.144915 2.171691 1.087997 2.638551 2.162184 2.998468 2.822213 3.177622 4.317789 2.827962 4.522733 5.398524 5.076496 5.462290 5.869656 0.000000 4.207420 7.971002 2.485942 4.106316 5.159703 6.023168 2.122433 1.094627 2.760186 2.162029 3.488609 2.768663 4.256647 4.479408 3.460269 5.602290 5.776338 4.775011 6.230017 6.141146 1.750344 0.000000 4.346940 7.838616 2.513546 2.079222 3.268653 4.003093 2.154013 2.740617 1.089957 4.216755 3.461469 5.184292 4.277788 4.334154 5.595162 5.570400 5.612215 2.767017 6.118664 4.148720 2.923895 2.535739 0.000000 2.815273 6.816661 3.315873 2.061375 2.545259 4.231306 2.183237 2.740173 1.086490 4.133952 2.854780 5.157401 3.098960 4.023780 5.208936 4.348722 5.058093 3.336737 5.173884 3.791269 2.411900 3.134526 1.770773 0.000000 3.174472 5.905227 3.645959 5.222977 5.723437 6.945984 2.868638 2.161550 4.198551 1.095643 2.747697 2.156278 2.868591 3.600804 2.785696 3.761231 4.358293 6.046183 4.406432 6.708209 2.494369 3.065253 4.740469 4.277795 0.000000 4.567073 6.808169 2.822171 5.237325 6.070284 6.770198 2.780480 2.165127 4.245359 1.096535 3.199210 2.154182 3.974521 3.692725 3.494074 4.942129 4.718214 5.735317 5.243162 6.882178 3.065652 2.537572 4.495942 4.705899 1.754864 0.000000 5.350710 8.920216 4.459386 6.529381 7.457787 8.396232 4.198437 2.784010 5.191830 2.160891 5.075599 1.096698 5.557354 5.947928 2.163054 6.696680 7.031536 7.191659 7.343358 8.469034 3.153053 2.542993 5.073111 5.379585 3.060419 2.505896 0.000000 5.309525 8.166324 5.086374 7.206084 7.941674 8.978660 4.724220 3.484374 5.984522 2.149358 5.092279 1.095432 5.349904 5.812349 2.154047 6.212556 6.625072 7.907745 6.787682 8.931534 3.829023 3.736246 6.149713 6.117052 2.495375 2.407700 1.755509 0.000000 4.981785 6.661720 0.966024 3.787865 4.815226 4.936253 1.974571 2.556839 3.213289 2.772998 2.678403 4.056834 3.996313 2.761186 5.236372 4.998728 4.064208 3.892962 5.007252 5.349413 3.600020 2.661829 3.388299 4.082342 3.305735 2.159746 4.093723 4.524448 0.000000 4.924375 4.857638 2.276797 3.431205 3.934558 3.860751 2.694962 3.952778 3.629171 4.160188 2.141861 5.666496 3.362098 1.080552 6.630788 3.848408 2.126235 3.378301 3.359112 4.116696 4.720026 4.472817 4.274457 4.401615 4.102956 3.710393 6.011784 6.029209 2.260948 0.000000 3.936902 8.608555 5.281996 6.300942 6.909264 8.433876 4.342568 2.884977 4.887518 2.885899 5.010696 2.189526 4.915414 6.259539 1.093553 6.051150 7.204152 7.335888 7.095152 8.137119 2.292530 3.096559 4.962676 4.543963 3.208982 3.891598 2.514386 3.077244 5.274795 6.680756 0.000000 3.755497 7.704629 5.736743 6.895933 7.315235 8.906930 4.753692 3.482892 5.626360 2.802064 4.909925 2.176744 4.550772 6.017339 1.095252 5.382242 6.690068 7.939591 6.394605 8.503260 3.070098 4.077458 5.979354 5.297806 2.571451 3.766688 3.077517 2.535796 5.538000 6.592766 1.766805 0.000000 5.267739 9.361729 6.390977 7.842595 8.472878 9.902525 5.643980 4.146812 6.449570 3.513276 6.170807 2.178026 6.070709 7.258710 1.094031 7.032162 8.098342 8.795109 7.979293 9.659071 3.847067 4.304042 6.518946 6.213302 3.767683 4.311510 2.523845 2.465746 6.142815 7.646185 1.763799 1.769301 0.000000 2.764136 2.864047 5.864672 5.388229 4.780744 6.489897 4.768642 5.245145 5.259517 5.254019 3.426639 6.348123 2.152597 3.849363 6.264688 1.081333 3.397134 6.351379 2.152152 5.549932 5.026935 6.317924 6.315622 4.904449 4.332586 5.727488 7.258285 6.681997 5.993094 4.929684 6.302834 5.503307 7.233471 0.000000 5.621004 2.883849 4.674799 5.063601 4.918052 4.991210 4.686684 5.827245 5.512881 5.731917 3.426983 7.196772 3.856040 2.151603 7.988882 3.398841 1.082055 5.090698 2.153665 4.851961 6.380340 6.589351 6.380007 5.992662 5.232925 5.379920 7.799660 7.351771 4.565435 2.449784 8.178398 7.638741 8.999431 4.295709 0.000000 6.089632 7.657182 2.747102 2.129499 3.235263 2.152446 3.394306 4.669690 2.848785 5.767784 4.100301 7.027470 5.254682 4.076082 7.802473 6.172089 5.185312 1.077225 6.125963 3.155973 5.228241 4.558366 2.743008 3.822157 6.179669 5.567687 6.931046 7.774111 3.571476 3.519716 7.390533 8.097055 8.769885 7.111677 5.534971 0.000000 5.822047 5.899714 5.568897 3.137094 2.099554 2.154089 5.234701 6.654082 4.481855 7.648641 4.760130 9.066739 4.982582 4.622397 9.397634 5.125567 4.766107 3.142000 5.013614 1.078879 6.731500 7.139698 5.180602 4.640289 7.462587 7.765363 9.413838 9.777631 6.303768 4.843851 8.961702 9.225031 10.478917 5.681327 5.095291 4.169255 0.000000 C14H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3044874 0.2459607 0.1703421 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= 558 RedAO= T EigKep= 1.52D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 9.96D-07 NBFU= 555 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= 573 573 573 573 573 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.91721968473 -1703.91721968 1 1.698345353463e+03 -7.784057697794e+03 2.494637404761e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 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 5.0122 247.37 0.0038 0.000 81 83 -0.32563 81 84 -0.25832 82 83 -0.36789 82 84 0.43198 -1703.73302603 2 Singlet-A 5.4929 225.72 0.0956 0.000 81 83 -0.19152 81 84 0.21641 82 83 0.49006 82 84 0.39767 3 Singlet-A 5.6701 218.66 0.0012 0.000 82 85 -0.47801 82 86 0.49752 4 Singlet-A 5.8158 213.19 0.0046 0.000 80 83 0.67933 81 84 0.15231 5 Singlet-A 5.8495 211.96 0.0466 0.000 80 84 0.64757 81 83 -0.22216 82 84 -0.12835 6 Singlet-A 5.9735 207.56 0.0380 0.000 80 84 0.10040 81 83 0.13919 81 85 -0.39227 81 86 0.43732 82 85 0.19557 82 86 0.23848 7 Singlet-A 5.9842 207.18 0.0313 0.000 81 85 0.23795 81 86 -0.23716 82 85 0.44430 82 86 0.40130 8 Singlet-A 6.1107 202.90 0.4857 0.000 79 83 -0.10164 79 84 -0.17768 80 84 0.20517 81 83 0.47125 81 84 -0.13280 81 85 0.10876 82 84 0.28692 82 85 -0.13422 82 86 -0.12527 9 Singlet-A 6.1198 202.60 0.2632 0.000 77 83 -0.10122 79 83 0.17003 80 83 -0.13049 80 84 0.10008 81 84 0.53611 82 83 -0.29463 82 84 0.10265 10 Singlet-A 6.2912 197.08 0.0418 0.000 77 83 -0.25964 78 83 -0.12078 79 83 0.56958 81 84 -0.16285 82 83 0.10102 82 87 0.15575 PT51811.800S Tue Jul 13 20:08:58 2021 GINC-DUBNIO PAULAPLA 13-Jul-2021 0 Electronic spectrum hexaconazole CONF28 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1703.9172197 RMSD=4.114e-09 PG=C01 [X(C14H17Cl2N3O1)] 0 0.8307763118 0.7490458098 -2.2405532446 0 -2.9625196452 3.5234978746 0.3591558496 0 1.1411426063 -1.5680333061 1.8026370117 0 -0.7748191998 -2.5456193086 -0.1142159959 0 -1.8021409255 -2.0565280758 -0.8658384428 0 -2.5994161411 -3.1582163542 0.940207032 0 1.125442062 -1.0312166028 0.4700876164 0 2.5783750633 -0.6994795511 0.0612141697 0 0.6117125185 -2.1989169075 -0.4013974661 0 3.1357301499 0.5831057761 0.6865901846 0 0.1402388289 0.1553643841 0.3956138287 0 4.6234069509 0.805904141 0.3813944661 0 -0.0605453206 0.9713178591 -0.7281629922 0 -0.6807624756 0.4201644256 1.4995517186 0 4.9218765886 1.0393589996 -1.1029459004 0 -0.9960667276 2.0031236485 -0.7492347056 0 -1.6285275114 1.4373380911 1.5122890216 0 -1.2719810196 -3.1837283435 0.9585725646 0 -1.7717719018 2.2241815516 0.379484871 0 -2.8680664933 -2.4542727243 -0.1949358546 0 2.6559381414 -0.650755014 -1.0229199822 0 3.1798432316 -1.5566407665 0.3801477715 0 1.2342976064 -3.0725716007 -0.2087307585 0 0.6711402314 -1.9503919952 -1.4574112176 0 2.5650329293 1.4458232613 0.3254025386 0 2.9992252716 0.5559659527 1.7742570504 0 5.1996289855 -0.0545997311 0.7422935897 0 4.9689034595 1.6725854444 0.9553862306 0 1.5570698135 -0.9274339627 2.3941086488 0 -0.5828564001 -0.1977639076 2.3805572517 0 4.6870984491 0.1605161928 -1.709883513 0 4.3333540641 1.8776388847 -1.4908949668 0 5.979510092 1.2724195547 -1.257856357 0 -1.1188095342 2.6123334881 -1.6341525725 0 -2.2416171056 1.6049834376 2.3879943574 0 -0.647311674 -3.6507698683 1.7015896197 0 -3.8679258685 -2.2370247851 -0.5370839648 Gaussian 16 13-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C14H17Cl2N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/water/CONF28/opt #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 hexaconazole CONF28 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1069 A 949 A 949 1381 1069 82 82 1887.1988159691 37 37 37 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 -0.0475346810 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.370770 0.000000 4.670393 6.696818 0.000000 4.237224 6.468717 2.881130 0.000000 4.085748 5.829561 4.002787 1.363648 0.000000 6.095093 6.716753 4.155027 2.194593 2.260789 0.000000 3.256338 6.121206 1.436700 2.499164 3.377381 4.315056 0.000000 3.232717 6.973078 2.419210 3.831830 4.678667 5.798925 1.545394 0.000000 3.481518 6.789669 2.352887 1.457788 2.462249 3.609918 1.544969 2.515966 0.000000 3.729412 6.778036 3.138684 5.071746 5.810359 6.852278 2.587309 1.531915 3.910759 0.000000 2.789028 4.579603 2.439595 2.896993 3.202588 4.333833 1.544068 2.605204 2.529853 3.039835 0.000000 4.611062 8.058045 4.447659 6.373318 7.144003 8.258069 3.952042 2.559463 5.073007 1.534916 4.530144 0.000000 1.769515 4.014641 3.781178 3.640874 3.495706 5.126634 2.617731 3.221581 3.257161 3.516875 1.403199 4.816419 0.000000 4.047382 4.017163 2.713693 3.377716 3.603688 4.098647 2.535484 3.734219 3.484779 3.905518 1.401014 5.434453 2.377215 0.000000 4.256235 8.394784 5.434598 6.803087 7.406291 8.852342 4.601590 3.141787 5.436554 2.569227 5.088338 1.531944 4.996961 6.208539 0.000000 2.670973 2.721581 4.881893 4.598180 4.140546 5.662541 3.898047 4.553847 4.512548 4.598890 2.452770 5.855778 1.392935 2.768071 6.006331 0.000000 4.539355 2.731541 4.097271 4.386147 4.229980 4.731704 3.842433 4.936561 4.680088 4.910157 2.453356 6.384694 2.774053 1.390346 7.064392 2.415494 0.000000 5.488416 6.942918 3.024249 1.343588 2.209101 1.327807 3.258767 4.669260 2.523425 5.804389 3.668900 7.141842 4.645112 3.691916 7.774844 5.467739 4.667760 0.000000 3.976667 1.762531 4.989121 4.897822 4.458276 5.474451 4.358862 5.250987 5.084739 5.183726 2.817100 6.550559 2.392665 2.387327 6.957466 1.387297 1.386682 5.461742 0.000000 5.303512 6.004139 4.566123 2.096794 1.320798 1.362446 4.291323 5.727882 3.495239 6.785892 4.026022 8.190426 4.461074 3.989734 8.585637 4.866211 4.426704 2.100042 4.839396 0.000000 2.602554 7.134535 3.334633 4.023226 4.677108 6.144915 2.171691 1.087997 2.638551 2.162184 2.998468 2.822213 3.177622 4.317789 2.827962 4.522733 5.398524 5.076496 5.462290 5.869656 0.000000 4.207420 7.971002 2.485942 4.106316 5.159703 6.023168 2.122433 1.094627 2.760186 2.162029 3.488609 2.768663 4.256647 4.479408 3.460269 5.602290 5.776338 4.775011 6.230017 6.141146 1.750344 0.000000 4.346940 7.838616 2.513546 2.079222 3.268653 4.003093 2.154013 2.740617 1.089957 4.216755 3.461469 5.184292 4.277788 4.334154 5.595162 5.570400 5.612215 2.767017 6.118664 4.148720 2.923895 2.535739 0.000000 2.815273 6.816661 3.315873 2.061375 2.545259 4.231306 2.183237 2.740173 1.086490 4.133952 2.854780 5.157401 3.098960 4.023780 5.208936 4.348722 5.058093 3.336737 5.173884 3.791269 2.411900 3.134526 1.770773 0.000000 3.174472 5.905227 3.645959 5.222977 5.723437 6.945984 2.868638 2.161550 4.198551 1.095643 2.747697 2.156278 2.868591 3.600804 2.785696 3.761231 4.358293 6.046183 4.406432 6.708209 2.494369 3.065253 4.740469 4.277795 0.000000 4.567073 6.808169 2.822171 5.237325 6.070284 6.770198 2.780480 2.165127 4.245359 1.096535 3.199210 2.154182 3.974521 3.692725 3.494074 4.942129 4.718214 5.735317 5.243162 6.882178 3.065652 2.537572 4.495942 4.705899 1.754864 0.000000 5.350710 8.920216 4.459386 6.529381 7.457787 8.396232 4.198437 2.784010 5.191830 2.160891 5.075599 1.096698 5.557354 5.947928 2.163054 6.696680 7.031536 7.191659 7.343358 8.469034 3.153053 2.542993 5.073111 5.379585 3.060419 2.505896 0.000000 5.309525 8.166324 5.086374 7.206084 7.941674 8.978660 4.724220 3.484374 5.984522 2.149358 5.092279 1.095432 5.349904 5.812349 2.154047 6.212556 6.625072 7.907745 6.787682 8.931534 3.829023 3.736246 6.149713 6.117052 2.495375 2.407700 1.755509 0.000000 4.981785 6.661720 0.966024 3.787865 4.815226 4.936253 1.974571 2.556839 3.213289 2.772998 2.678403 4.056834 3.996313 2.761186 5.236372 4.998728 4.064208 3.892962 5.007252 5.349413 3.600020 2.661829 3.388299 4.082342 3.305735 2.159746 4.093723 4.524448 0.000000 4.924375 4.857638 2.276797 3.431205 3.934558 3.860751 2.694962 3.952778 3.629171 4.160188 2.141861 5.666496 3.362098 1.080552 6.630788 3.848408 2.126235 3.378301 3.359112 4.116696 4.720026 4.472817 4.274457 4.401615 4.102956 3.710393 6.011784 6.029209 2.260948 0.000000 3.936902 8.608555 5.281996 6.300942 6.909264 8.433876 4.342568 2.884977 4.887518 2.885899 5.010696 2.189526 4.915414 6.259539 1.093553 6.051150 7.204152 7.335888 7.095152 8.137119 2.292530 3.096559 4.962676 4.543963 3.208982 3.891598 2.514386 3.077244 5.274795 6.680756 0.000000 3.755497 7.704629 5.736743 6.895933 7.315235 8.906930 4.753692 3.482892 5.626360 2.802064 4.909925 2.176744 4.550772 6.017339 1.095252 5.382242 6.690068 7.939591 6.394605 8.503260 3.070098 4.077458 5.979354 5.297806 2.571451 3.766688 3.077517 2.535796 5.538000 6.592766 1.766805 0.000000 5.267739 9.361729 6.390977 7.842595 8.472878 9.902525 5.643980 4.146812 6.449570 3.513276 6.170807 2.178026 6.070709 7.258710 1.094031 7.032162 8.098342 8.795109 7.979293 9.659071 3.847067 4.304042 6.518946 6.213302 3.767683 4.311510 2.523845 2.465746 6.142815 7.646185 1.763799 1.769301 0.000000 2.764136 2.864047 5.864672 5.388229 4.780744 6.489897 4.768642 5.245145 5.259517 5.254019 3.426639 6.348123 2.152597 3.849363 6.264688 1.081333 3.397134 6.351379 2.152152 5.549932 5.026935 6.317924 6.315622 4.904449 4.332586 5.727488 7.258285 6.681997 5.993094 4.929684 6.302834 5.503307 7.233471 0.000000 5.621004 2.883849 4.674799 5.063601 4.918052 4.991210 4.686684 5.827245 5.512881 5.731917 3.426983 7.196772 3.856040 2.151603 7.988882 3.398841 1.082055 5.090698 2.153665 4.851961 6.380340 6.589351 6.380007 5.992662 5.232925 5.379920 7.799660 7.351771 4.565435 2.449784 8.178398 7.638741 8.999431 4.295709 0.000000 6.089632 7.657182 2.747102 2.129499 3.235263 2.152446 3.394306 4.669690 2.848785 5.767784 4.100301 7.027470 5.254682 4.076082 7.802473 6.172089 5.185312 1.077225 6.125963 3.155973 5.228241 4.558366 2.743008 3.822157 6.179669 5.567687 6.931046 7.774111 3.571476 3.519716 7.390533 8.097055 8.769885 7.111677 5.534971 0.000000 5.822047 5.899714 5.568897 3.137094 2.099554 2.154089 5.234701 6.654082 4.481855 7.648641 4.760130 9.066739 4.982582 4.622397 9.397634 5.125567 4.766107 3.142000 5.013614 1.078879 6.731500 7.139698 5.180602 4.640289 7.462587 7.765363 9.413838 9.777631 6.303768 4.843851 8.961702 9.225031 10.478917 5.681327 5.095291 4.169255 0.000000 C14H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3044874 0.2459607 0.1703421 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= 949 RedAO= T EigKep= 1.02D-06 NBF= 949 NBsUse= 945 1.00D-06 EigRej= 8.63D-07 NBFU= 945 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= 1055 1055 1055 1055 1055 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.92203309921 -1703.97794952069 -0.055916421486 -1703.97786746705 0.000082053643 -1703.97830363283 -0.000436165781 -1703.97833851940 -0.000034886569 -1703.97834181853 -0.000003299127 -1703.97834238464 -0.000000566109 -1703.97834241325 -0.000000028615 -1703.97834241789 -0.000000004634 -1703.97834241854 -0.000000000655 -1703.97834241821 0.000000000328 -1703.97834241853 -0.000000000317 -1703.97834242 12 1.698082366699e+03 -7.784188845129e+03 2.494970416127e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603716368 LenY= 6602572538 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. PT45019.700S Tue Jul 13 21:01:23 2021 GINC-DUBNIO PAULAPLA 13-Jul-2021 0 Single Point hexaconazole CONF28water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1703.9783424 RMSD=5.412e-09 Dipole=2.4893836,0.1807523,0.7390047 Quadrupole=-0.8780754,-3.9325448,4.8106202,-7.9656878,3.482009,2.52316 PG=C01 [X(C14H17Cl2N3O1)] 0 0.8307763118 0.7490458098 -2.2405532446 0 -2.9625196452 3.5234978746 0.3591558496 0 1.1411426063 -1.5680333061 1.8026370117 0 -0.7748191998 -2.5456193086 -0.1142159959 0 -1.8021409255 -2.0565280758 -0.8658384428 0 -2.5994161411 -3.1582163542 0.940207032 0 1.125442062 -1.0312166028 0.4700876164 0 2.5783750633 -0.6994795511 0.0612141697 0 0.6117125185 -2.1989169075 -0.4013974661 0 3.1357301499 0.5831057761 0.6865901846 0 0.1402388289 0.1553643841 0.3956138287 0 4.6234069509 0.805904141 0.3813944661 0 -0.0605453206 0.9713178591 -0.7281629922 0 -0.6807624756 0.4201644256 1.4995517186 0 4.9218765886 1.0393589996 -1.1029459004 0 -0.9960667276 2.0031236485 -0.7492347056 0 -1.6285275114 1.4373380911 1.5122890216 0 -1.2719810196 -3.1837283435 0.9585725646 0 -1.7717719018 2.2241815516 0.379484871 0 -2.8680664933 -2.4542727243 -0.1949358546 0 2.6559381414 -0.650755014 -1.0229199822 0 3.1798432316 -1.5566407665 0.3801477715 0 1.2342976064 -3.0725716007 -0.2087307585 0 0.6711402314 -1.9503919952 -1.4574112176 0 2.5650329293 1.4458232613 0.3254025386 0 2.9992252716 0.5559659527 1.7742570504 0 5.1996289855 -0.0545997311 0.7422935897 0 4.9689034595 1.6725854444 0.9553862306 0 1.5570698135 -0.9274339627 2.3941086488 0 -0.5828564001 -0.1977639076 2.3805572517 0 4.6870984491 0.1605161928 -1.709883513 0 4.3333540641 1.8776388847 -1.4908949668 0 5.979510092 1.2724195547 -1.257856357 0 -1.1188095342 2.6123334881 -1.6341525725 0 -2.2416171056 1.6049834376 2.3879943574 0 -0.647311674 -3.6507698683 1.7015896197 0 -3.8679258685 -2.2370247851 -0.5370839648