Gaussian 16 GINC-DEPAZ14 PAULAPLA Optimization etaconazole_RS CONF91 water EM64L-G16RevC.01 27-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 85 85 568 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C14H15Cl2N3O2)] C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 313.0746999999998 0 1 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2615327/Gau-12192.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2615327/" chk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/water/CONF91/opt- #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 etaconazole_RS CONF91 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 35 35 16 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 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7316 1.7277 1.3877 1.4211 1.4065 1.4196 1.3356 1.4388 1.3345 1.3059 1.3098 1.3473 1.5349 1.527 1.518 1.5111 1.0988 1.096 1.09 1.0875 1.0894 1.3943 1.3918 1.5203 1.0939 1.0931 1.0899 1.0913 1.0901 1.3874 1.3844 1.08 1.3832 1.0809 1.3831 1.0807 1.078 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 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 108.4454 109.221 122.1922 109.6315 127.4359 102.3176 101.8398 107.0006 109.6125 112.1479 108.436 109.5549 109.9805 101.7266 109.9195 109.9511 114.6409 110.2944 109.9998 103.5778 110.2971 109.5907 111.7187 113.0065 108.5659 110.7256 108.7509 108.6784 111.5589 109.381 107.6538 122.8659 119.9836 117.1351 113.3765 108.8792 107.5942 110.3693 109.7039 106.6635 111.6227 111.3814 110.7637 107.7614 107.6199 107.5028 121.9928 116.1604 121.8451 122.2493 119.6503 118.1003 118.9988 120.2597 120.7415 118.8061 120.1188 121.075 110.6214 123.0145 126.3441 119.1728 119.8684 120.9582 115.5772 121.485 122.9369 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 17 -22.4783 -139.8659 97.6762 31.4889 153.3684 -85.3963 2.7045 120.8624 -119.0954 16.3238 -103.3603 137.1699 171.8001 0.9806 -86.0288 36.8833 153.8088 83.0622 -154.0257 -37.1002 -1.2017 -179.6696 -171.4116 10.1205 -0.485 179.1814 0.8275 179.2325 -0.2005 -179.8616 59.1344 -62.1339 178.8762 -57.3506 -178.6189 62.3912 -177.1269 61.6047 -57.3851 47.3154 -134.155 165.9728 -15.4975 -74.9334 103.5962 -28.4905 90.2166 -146.9993 -147.0477 -28.3406 94.4434 88.1453 -153.1476 -30.3636 64.5325 -58.7365 -173.9738 178.3645 55.0954 -60.1418 -56.6736 -179.9426 64.8202 0.0472 179.5573 -178.5217 0.9884 -179.3528 0.7994 -0.7406 179.4116 -60.7271 59.7765 179.3709 61.7193 -177.7771 -58.1827 178.969 -60.5274 59.067 179.0093 -0.9587 -0.5279 179.5042 0.0357 -179.8934 179.8857 -0.0434 -179.953 -0.2228 0.0148 179.7451 -179.809 0.4627 0.1195 -179.6089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 589 A 568 A 910 589 2031.9448375699 36 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= 568 RedAO= T EigKep= 2.31D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 6.92D-07 NBFU= 565 Berny optimization. local minimum Step number 16 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00393 0.00490 0.00551 0.00600 0.00792 0.00975 0.01253 0.01561 0.01706 0.02210 0.02246 0.02263 0.02282 0.02300 0.02305 0.02322 0.02578 0.02643 0.02771 0.03572 0.03697 0.04136 0.04525 0.04954 0.05148 0.05344 0.05608 0.05635 0.05768 0.05834 0.06953 0.07530 0.08415 0.08485 0.09396 0.09754 0.10915 0.11217 0.11456 0.12267 0.12768 0.15011 0.15744 0.15959 0.15990 0.16000 0.16004 0.16010 0.16016 0.16067 0.16979 0.19638 0.21131 0.21960 0.22426 0.22718 0.23246 0.24210 0.24844 0.24912 0.25007 0.25545 0.26497 0.28088 0.30000 0.30440 0.31313 0.32263 0.32357 0.33040 0.33810 0.34161 0.34464 0.34540 0.34671 0.34806 0.34832 0.34852 0.35011 0.35177 0.35878 0.35906 0.35976 0.36195 0.36244 0.38437 0.39559 0.39689 0.40782 0.42346 0.43410 0.45264 0.45944 0.47946 0.48417 0.48997 0.51917 0.53708 0.55482 0.59331 0.61600 0.65050 -2.69319690e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 A67 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 3.33889 3.32887 2.66400 2.73865 2.69981 2.72808 2.57603 2.74421 2.53995 2.49561 2.50759 2.57556 2.90934 2.90675 2.87616 2.86166 2.07296 2.06791 2.05981 2.05286 2.05877 2.64905 2.64215 2.89003 2.06928 2.06964 2.06578 2.06819 2.06566 2.63178 2.62781 2.04243 2.62382 2.04352 2.62296 2.04473 2.03604 2.03858 1.86435 1.89925 2.13099 1.91069 2.23497 1.79096 1.79128 1.85348 1.92118 1.95493 1.88311 1.91963 1.92878 1.76500 1.91356 1.89301 2.02202 1.92547 1.93443 1.80866 1.90229 1.90038 1.94641 1.97608 1.92506 1.94852 1.88707 1.89904 1.94179 1.88440 1.90224 2.15493 2.08496 2.04322 1.97087 1.89143 1.87474 1.93089 1.92243 1.86982 1.93936 1.93639 1.93413 1.88392 1.88351 1.88439 2.13560 2.01853 2.12905 2.13511 2.07008 2.07798 2.07075 2.10324 2.10920 2.06827 2.10503 2.10988 1.92696 2.14300 2.21313 2.07481 2.08848 2.11989 2.00477 2.12489 2.15350 -0.50422 -2.53821 1.59169 0.64468 2.78835 -1.38038 0.13739 2.19680 -1.98131 0.25767 -1.81681 2.36565 3.04157 0.01345 -1.65872 0.48280 2.54647 1.34689 -2.79477 -0.73111 -0.01526 3.14017 -3.03473 0.12070 -0.00769 3.12789 0.00976 3.13682 -0.00102 -3.13648 0.95774 -1.15220 3.04440 -1.05764 3.11561 1.02903 3.12621 1.01628 -1.07031 0.89440 -2.25995 2.95126 -0.20309 -1.25460 1.87424 -0.53827 1.50556 -2.59428 -2.60508 -0.56125 1.62209 1.46266 -2.77669 -0.59335 1.13929 -1.00617 -3.02089 3.12227 0.97681 -1.03792 -0.94998 -3.09544 1.17303 0.00217 -3.14136 -3.12694 0.01271 -3.13905 0.00825 -0.00941 3.13789 -1.07183 1.02420 3.11735 1.05152 -3.13564 -1.04249 3.11549 -1.07167 1.02148 3.13277 -0.00919 -0.00701 3.13422 0.00049 -3.13781 3.13636 -0.00194 3.14044 -0.00254 -0.00079 3.13942 -3.13728 0.00571 0.00101 -3.13918 0.00000 0.00002 -0.00000 -0.00003 0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00007 -0.00002 0.00001 0.00003 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00002 0.00000 0.00002 -0.00000 0.00000 -0.00002 0.00002 0.00000 0.00005 -0.00001 -0.00004 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00007 -0.00003 -0.00002 -0.00002 -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 0.00000 -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 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00002 -0.00000 0.00001 0.00000 -0.00002 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 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-0.00022 -0.00021 0.00011 0.00022 0.00055 0.00019 -0.00004 0.00030 -0.00004 -0.00031 -0.00008 0.00000 0.00005 0.00010 -0.00004 0.00001 0.00006 -0.00001 0.00004 0.00009 0.00011 0.00027 0.00005 0.00022 0.00015 0.00031 0.00013 0.00016 0.00001 -0.00001 0.00001 -0.00013 0.00011 0.00014 -0.00001 0.00019 0.00019 0.00020 0.00030 0.00030 0.00031 0.00015 0.00015 0.00016 -0.00010 0.00017 -0.00027 0.00001 -0.00011 0.00002 0.00004 0.00017 0.00011 0.00013 0.00011 0.00011 0.00012 0.00010 0.00009 0.00011 0.00008 0.00022 0.00013 -0.00005 -0.00013 -0.00006 0.00008 -0.00019 -0.00006 -0.00012 0.00003 -0.00004 0.00011 0.00017 0.00002 0.00003 -0.00011 -0.00005 0.00004 -0.00009 -0.00016 -0.00001 -0.00003 -0.00008 0.00000 0.00003 -0.00002 -0.00004 -0.00003 0.00017 -0.00004 0.00006 0.00004 0.00001 -0.00000 0.00002 0.00002 -0.00000 -0.00001 0.00003 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00004 -0.00000 0.00001 -0.00000 -0.00000 0.00002 0.00000 -0.00000 0.00001 -0.00004 0.00003 -0.00003 0.00002 -0.00005 -0.00001 0.00001 -0.00008 0.00007 0.00008 0.00006 0.00001 -0.00013 0.00002 0.00009 0.00005 -0.00001 -0.00010 -0.00004 -0.00005 0.00002 0.00013 -0.00001 -0.00008 0.00000 0.00003 -0.00007 0.00003 0.00006 -0.00002 -0.00004 0.00002 -0.00004 0.00002 -0.00001 -0.00001 0.00003 0.00002 -0.00002 -0.00001 0.00004 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00049 -0.00056 -0.00049 0.00022 0.00026 0.00030 0.00058 0.00066 0.00054 -0.00048 -0.00045 -0.00054 -0.00038 0.00010 -0.00003 0.00002 -0.00004 -0.00060 -0.00055 -0.00061 -0.00022 0.00012 0.00030 0.00064 0.00005 -0.00006 0.00023 -0.00013 -0.00017 -0.00006 -0.00001 0.00001 0.00004 0.00001 0.00004 0.00006 0.00004 0.00007 0.00009 -0.00009 0.00002 -0.00013 -0.00003 -0.00014 -0.00003 0.00016 0.00016 0.00009 0.00004 0.00004 -0.00003 0.00020 0.00019 0.00012 0.00031 0.00029 0.00030 0.00039 0.00038 0.00038 0.00021 0.00020 0.00020 -0.00005 0.00015 -0.00015 0.00006 -0.00007 0.00004 0.00003 0.00014 0.00015 0.00016 0.00014 0.00015 0.00015 0.00013 0.00014 0.00014 0.00012 0.00011 0.00006 -0.00008 -0.00013 -0.00008 0.00001 -0.00019 -0.00010 -0.00009 0.00003 -0.00004 0.00008 0.00017 0.00005 0.00009 -0.00004 3.33885 3.32891 2.66391 2.73848 2.69981 2.72805 2.57595 2.74421 2.53999 2.49559 2.50755 2.57553 2.90951 2.90671 2.87622 2.86171 2.07297 2.06791 2.05983 2.05288 2.05877 2.64904 2.64218 2.89002 2.06927 2.06964 2.06579 2.06820 2.06567 2.63182 2.62781 2.04244 2.62382 2.04352 2.62298 2.04473 2.03604 2.03859 1.86431 1.89928 2.13096 1.91071 2.23493 1.79096 1.79128 1.85340 1.92125 1.95500 1.88317 1.91964 1.92865 1.76502 1.91365 1.89306 2.02201 1.92537 1.93439 1.80861 1.90231 1.90050 1.94640 1.97600 1.92506 1.94856 1.88700 1.89908 1.94184 1.88438 1.90220 2.15495 2.08493 2.04324 1.97086 1.89142 1.87477 1.93091 1.92241 1.86981 1.93940 1.93637 1.93413 1.88391 1.88350 1.88438 2.13561 2.01854 2.12903 2.13510 2.07008 2.07798 2.07075 2.10322 2.10922 2.06826 2.10504 2.10988 1.92693 2.14301 2.21315 2.07481 2.08847 2.11991 2.00478 2.12488 2.15351 -0.50471 -2.53877 1.59120 0.64490 2.78861 -1.38008 0.13797 2.19745 -1.98077 0.25720 -1.81726 2.36511 3.04119 0.01354 -1.65875 0.48282 2.54642 1.34630 -2.79532 -0.73172 -0.01547 3.14030 -3.03444 0.12133 -0.00764 3.12783 0.00999 3.13670 -0.00120 -3.13655 0.95772 -1.15218 3.04444 -1.05763 3.11565 1.02909 3.12625 1.01634 -1.07022 0.89431 -2.25994 2.95113 -0.20312 -1.25473 1.87420 -0.53810 1.50572 -2.59419 -2.60504 -0.56122 1.62206 1.46286 -2.77651 -0.59323 1.13959 -1.00588 -3.02060 3.12266 0.97718 -1.03753 -0.94977 -3.09524 1.17322 0.00212 -3.14121 -3.12709 0.01276 -3.13911 0.00829 -0.00938 3.13803 -1.07167 1.02436 3.11748 1.05167 -3.13549 -1.04236 3.11563 -1.07152 1.02160 3.13288 -0.00913 -0.00709 3.13409 0.00042 -3.13780 3.13617 -0.00205 3.14035 -0.00251 -0.00083 3.13950 -3.13711 0.00576 0.00110 -3.13922 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000013 0.001366 0.000412 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.981117e-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 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7669 1.7616 1.4097 1.4492 1.4287 1.4436 1.3632 1.4522 1.3441 1.3206 1.327 1.3629 1.5396 1.5382 1.522 1.5143 1.097 1.0943 1.09 1.0863 1.0895 1.4018 1.3982 1.5293 1.095 1.0952 1.0932 1.0944 1.0931 1.3927 1.3906 1.0808 1.3885 1.0814 1.388 1.082 1.0774 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 106.8191 108.8189 122.0965 109.4743 128.0546 102.6146 102.6326 106.1966 110.0756 112.0091 107.8942 109.9866 110.5108 101.127 109.6388 108.4615 115.8532 110.3211 110.8349 103.6287 108.993 108.8835 111.5211 113.2212 110.2977 111.6422 108.1213 108.8071 111.2563 107.9682 108.9903 123.4684 119.4596 117.0681 112.9225 108.3709 107.4149 110.6319 110.147 107.1329 111.1172 110.9468 110.8173 107.9405 107.9173 107.9675 122.3611 115.6531 121.9857 122.3328 118.607 119.0594 118.6451 120.5066 120.8483 118.5034 120.6094 120.8869 110.4067 122.785 126.8029 118.8776 119.6613 121.461 114.8649 121.7474 123.3867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 -28.8895 -145.4288 91.1974 36.9374 159.761 -79.09 7.8718 125.8672 -113.5205 14.7635 -104.0956 135.5417 174.2693 0.7705 -95.0376 27.6626 145.9019 77.1712 -160.1286 -41.8894 -0.8742 179.9188 -173.8775 6.9154 -0.4405 179.2147 0.5594 179.7268 -0.0585 -179.7073 54.8742 -66.016 174.4315 -60.5982 178.5115 58.9591 179.1185 58.2283 -61.3242 51.2452 -129.4858 169.095 -11.636 -71.8831 107.3858 -30.8403 86.2624 -148.6413 -149.2601 -32.1574 92.9389 83.8045 -159.0928 -33.9965 65.2764 -57.6494 -173.0844 178.8926 55.9668 -59.4682 -54.4298 -177.3556 67.2094 0.1244 -179.9867 -179.1607 0.7281 -179.854 0.4728 -0.5389 179.788 -61.4112 58.6823 178.6109 60.2475 -179.659 -59.7304 178.5045 -61.402 58.5266 179.4943 -0.5267 -0.4016 179.5775 0.0283 -179.7831 179.7 -0.1114 179.934 -0.1456 -0.045 179.8754 -179.7528 0.3274 0.058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0439317411 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.325673 0.000000 2.944703 6.716029 0.000000 4.514019 6.632706 2.246188 0.000000 4.497822 8.138802 2.830894 2.801476 0.000000 4.618609 8.951473 3.016595 3.731252 1.335573 0.000000 6.554225 10.131636 4.399149 3.999417 2.174315 2.244891 0.000000 3.145878 6.048075 1.387690 1.406529 2.447243 3.220022 4.254201 0.000000 4.131265 7.236852 1.421072 2.309017 3.708453 3.873631 4.743197 2.278819 0.000000 5.071579 7.533827 2.280523 1.419600 3.393183 3.923055 4.074565 2.303968 1.518043 0.000000 3.437858 6.726314 2.389833 2.387370 1.438807 2.429292 3.564922 1.534857 3.524509 3.389052 0.000000 2.738764 4.521495 2.419716 2.397437 3.783006 4.585447 5.709722 1.526974 3.185807 3.381003 2.507810 0.000000 4.924362 8.577084 2.401265 3.623328 4.318981 4.027436 4.896451 3.568653 1.511094 2.549638 4.514198 4.591744 0.000000 4.654562 8.669456 2.980099 4.769861 5.200776 4.692647 6.011120 4.340273 2.533308 3.904857 5.235913 5.095107 1.520281 0.000000 1.731596 3.975912 2.976669 3.704978 4.560371 5.123936 6.634057 2.566418 3.925632 4.518470 3.234096 1.394301 5.138180 5.242654 0.000000 4.001246 3.977832 3.578140 2.717456 4.666036 5.662052 6.400227 2.528463 3.979900 3.791889 3.449317 1.391843 5.480790 6.137302 2.377293 0.000000 2.653649 2.688491 4.309875 4.814363 5.867827 6.486031 7.951164 3.845684 5.103173 5.659588 4.484458 2.431142 6.337397 6.341129 1.387440 2.761886 0.000000 4.497003 2.697802 4.750845 4.093177 5.948848 6.922037 7.751962 3.819783 5.146868 5.091392 4.641814 2.431118 6.622729 7.109199 2.767442 1.384442 2.407174 0.000000 5.755841 8.934928 3.752474 3.017454 1.334504 2.182262 1.309787 3.258530 4.258420 3.491448 2.487050 4.611746 4.808579 5.938808 5.606712 5.213134 6.864971 6.540621 0.000000 3.949634 1.727717 5.029661 4.953505 6.446979 7.261318 8.428452 4.320365 5.605980 5.882658 5.052335 2.793803 6.979600 7.182185 2.387242 2.382229 1.383191 1.383116 7.252955 0.000000 5.894193 10.065801 3.951821 4.277295 2.057475 1.305875 1.347259 4.148262 4.467440 4.244125 3.442838 5.614228 4.388095 5.239263 6.307476 6.553961 7.674069 7.877998 2.062709 8.356021 0.000000 4.159715 6.641670 2.071815 2.803210 4.638091 4.884448 5.799546 2.752629 1.098802 2.160766 4.196487 3.136499 2.150939 2.762405 3.743315 3.752766 4.711876 4.722199 5.220348 5.119319 5.551871 0.000000 5.706716 8.539406 2.806845 2.072664 3.152775 3.529571 3.260569 2.927795 2.176479 1.096008 3.606656 4.237928 2.642453 4.121102 5.355364 4.718061 6.576760 6.062141 2.964863 6.861823 3.530649 3.046812 0.000000 5.840194 7.625191 3.204668 2.059369 4.409752 4.996280 4.918661 3.142114 2.187678 1.089993 4.329865 3.902069 3.119687 4.455194 5.079140 3.979716 6.056660 5.158709 4.351663 6.074978 5.226916 2.385536 1.774839 0.000000 2.788581 6.635854 2.693886 3.341083 2.063691 2.593387 4.215985 2.182927 4.042892 4.241368 1.087513 2.781189 4.904244 5.332632 3.014423 3.911011 4.231612 4.916514 3.302003 5.034147 3.804352 4.643679 4.488730 5.210272 0.000000 4.087761 6.520814 3.321303 2.654584 2.064232 3.268380 3.927639 2.156957 4.321743 3.910509 1.089443 2.715368 5.440013 6.246557 3.546606 3.271193 4.591290 4.376454 2.682885 4.923852 4.103610 4.895553 4.152909 4.704612 1.757321 0.000000 5.235258 9.221324 2.634356 3.740412 3.782949 3.291738 4.037449 3.706916 2.133026 2.753298 4.308734 4.973948 1.093917 2.160007 5.580547 5.924168 6.877829 7.163051 4.173566 7.562616 3.447318 3.049010 2.430172 3.502301 4.712728 5.256993 0.000000 5.897676 9.118547 3.323882 4.079100 5.122183 4.907895 5.409457 4.329305 2.115841 2.771418 5.371034 5.292769 1.093078 2.150964 5.943214 5.988283 7.064235 7.104133 5.398125 7.568362 5.072425 2.480483 2.799926 2.983408 5.873534 6.212625 1.754203 0.000000 3.852929 8.340909 2.707316 4.809877 4.828563 4.231442 5.890388 4.083318 2.816725 4.228455 4.777333 4.786388 2.172635 1.089917 4.731797 5.984601 5.859073 6.923745 5.758409 6.853338 4.973066 3.131912 4.464129 4.951438 4.672225 5.829508 2.529023 3.068679 0.000000 4.735153 8.242260 3.391677 5.078344 5.939425 5.585457 6.899685 4.662784 2.806500 4.236583 5.760813 5.127966 2.170719 1.091335 5.171394 6.056032 6.094561 6.872763 6.697800 6.874022 6.209976 2.587593 4.669022 4.592604 5.851945 6.710055 3.074430 2.508312 1.761998 0.000000 5.586293 9.736084 3.958988 5.681487 5.877963 5.188020 6.402497 5.321579 3.474448 4.705771 6.099206 6.161771 2.162072 1.090082 6.298785 7.208255 7.397733 8.196777 6.534579 8.265081 5.554572 3.760384 4.734251 5.217813 6.176310 7.134411 2.494201 2.489264 1.759397 1.759224 0.000000 4.877531 4.817024 3.855233 2.338308 4.601379 5.705610 6.055880 2.716552 4.020886 3.431214 3.602828 2.142624 5.519404 6.408955 3.363593 1.079984 3.841679 2.119327 4.871365 3.352184 6.416220 3.897492 4.288335 3.457840 4.310387 3.301414 5.894064 5.895028 6.387558 6.392340 7.438214 0.000000 2.766162 2.837700 4.994390 5.786539 6.594142 7.075850 8.718489 4.711310 5.843565 6.561710 5.238007 3.406379 6.944054 6.730235 2.145902 3.842806 1.080934 3.388437 7.683207 2.147129 8.318683 5.431545 7.454862 6.997602 4.799687 5.409531 7.494492 7.713398 6.151080 6.436439 7.738757 4.922613 0.000000 5.577629 2.859285 5.658956 4.690963 6.717542 7.772366 8.387847 4.669978 5.908487 5.668795 5.472494 3.403853 7.400124 7.978578 3.848109 2.141549 3.390457 1.080729 7.156543 2.150365 8.646727 5.445471 6.628472 5.567298 5.843960 5.078093 7.952558 7.775572 7.876324 7.705526 9.057389 2.435501 4.287253 0.000000 6.210438 8.731223 4.264659 2.944742 2.123837 3.208325 2.133359 3.473546 4.668971 3.637471 2.812348 4.636965 5.427498 6.649508 5.770675 4.953687 6.916465 6.239326 1.078015 7.103285 3.119831 5.514431 3.231363 4.309639 3.755600 2.611838 4.921837 5.913517 6.534037 7.307852 7.315068 4.443249 7.814224 6.717750 0.000000 6.533638 10.976011 4.655147 5.221971 3.096672 2.083311 2.135164 5.065223 5.072296 4.997876 4.430510 6.529392 4.680396 5.379814 7.130796 7.530389 8.509391 8.848743 3.104002 9.268908 1.078666 6.159744 4.211814 5.949155 4.666131 5.146460 3.637185 5.312069 5.130109 6.425154 5.486513 7.420434 9.089216 9.644321 4.132000 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4837751 0.1555136 0.1467756 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.381738 0.000000 3.062266 6.775436 0.000000 4.602644 6.693476 2.269811 0.000000 4.477236 8.231330 2.840272 2.861691 0.000000 4.584612 9.043782 3.167205 3.931608 1.363177 0.000000 6.531969 10.278174 4.386105 4.112508 2.193437 2.261696 0.000000 3.202661 6.100060 1.409730 1.428680 2.475508 3.347063 4.310751 0.000000 4.237036 7.154424 1.449229 2.331530 3.828716 4.209665 4.887815 2.295628 0.000000 5.176302 7.511398 2.295232 1.443640 3.534721 4.267447 4.274167 2.335778 1.521999 0.000000 3.440522 6.803129 2.418175 2.400629 1.452172 2.463885 3.603137 1.539557 3.588434 3.458944 0.000000 2.781790 4.562537 2.445118 2.430927 3.823578 4.675992 5.791196 1.538185 3.134852 3.374967 2.528983 0.000000 5.033518 8.445115 2.422523 3.670857 4.528478 4.498641 5.126647 3.614556 1.514327 2.572890 4.648644 4.547729 0.000000 4.728392 8.455598 2.997259 4.803975 5.372555 5.100932 6.194152 4.359717 2.536946 3.925706 5.342921 5.006535 1.529338 0.000000 1.766867 4.011659 3.037314 3.753819 4.574494 5.157020 6.675462 2.590241 3.915962 4.542384 3.244143 1.401815 5.120903 5.171855 0.000000 4.049231 4.015432 3.577566 2.729365 4.748328 5.791898 6.544206 2.536984 3.857415 3.724280 3.500993 1.398165 5.356872 5.966837 2.388246 0.000000 2.681776 2.719075 4.364112 4.862764 5.898829 6.520092 8.014802 3.873000 5.060220 5.661921 4.511133 2.443953 6.269737 6.206275 1.392677 2.776537 0.000000 4.545255 2.729408 4.761754 4.112190 6.034821 7.038397 7.902409 3.836961 5.015719 5.020472 4.700333 2.443010 6.467852 6.893532 2.780782 1.390580 2.422001 0.000000 5.743817 9.069347 3.682696 3.026319 1.344085 2.210540 1.326958 3.257188 4.281296 3.545395 2.514289 4.659283 4.901162 6.007547 5.634995 5.317122 6.921644 6.659852 0.000000 3.984136 1.761564 5.057283 4.983490 6.503750 7.330085 8.535347 4.338527 5.504659 5.839067 5.093331 2.801004 6.846125 6.978140 2.391931 2.387979 1.388466 1.388008 7.343068 0.000000 5.868352 10.195409 4.056409 4.489972 2.094901 1.320621 1.362928 4.273667 4.788774 4.604290 3.493020 5.724281 4.847407 5.626923 6.358748 6.717067 7.732786 8.032448 2.099868 8.457836 0.000000 4.192030 6.422760 2.076160 2.783280 4.688702 5.146209 5.923705 2.689233 1.096963 2.163200 4.165343 2.966090 2.162912 2.757866 3.621355 3.493195 4.546164 4.445693 5.208391 4.879351 5.830703 0.000000 5.791649 8.534658 2.779091 2.076017 3.312725 3.908863 3.492923 2.948121 2.176218 1.094292 3.686516 4.237104 2.687088 4.164491 5.376036 4.677607 6.583028 6.017941 3.025161 6.834200 3.944390 3.059616 0.000000 5.938661 7.543549 3.230709 2.071416 4.542731 5.342205 5.152392 3.158896 2.193810 1.090003 4.374329 3.868067 3.134271 4.469240 5.079283 3.857006 6.024789 5.023282 4.417240 5.980249 5.614728 2.407195 1.792520 0.000000 2.751237 6.676264 2.744395 3.354630 2.066452 2.570914 4.234414 2.182432 4.119983 4.315667 1.086326 2.770753 5.063977 5.469724 2.988290 3.930082 4.221530 4.941074 3.331400 5.039708 3.807926 4.611374 4.579795 5.255164 0.000000 4.112184 6.635578 3.335562 2.612813 2.077447 3.280078 3.977998 2.142893 4.338027 3.923281 1.089456 2.747169 5.529039 6.317855 3.578124 3.342562 4.648542 4.465117 2.735972 4.998786 4.142762 4.812124 4.183532 4.681261 1.771231 0.000000 5.351868 9.165806 2.632694 3.802122 4.039584 3.825064 4.289218 3.777764 2.130136 2.780091 4.491868 4.977425 1.095017 2.172120 5.603463 5.869076 6.863594 7.085689 4.296065 7.499230 3.961725 3.052929 2.474762 3.520411 4.928916 5.404087 0.000000 6.001105 8.923664 3.348448 4.120822 5.348724 5.412926 5.704564 4.367706 2.117878 2.791562 5.498668 5.227585 1.095207 2.166137 5.905263 5.822117 6.962726 6.892921 5.517689 7.384768 5.604252 2.509216 2.862278 2.993675 6.021744 6.285561 1.762136 0.000000 3.927855 8.199482 2.710488 4.836310 4.949891 4.540336 5.982082 4.097393 2.817644 4.241207 4.870246 4.719651 2.176812 1.093162 4.684013 5.859545 5.765932 6.769981 5.780671 6.708355 5.232146 3.116394 4.481376 4.961367 4.804372 5.902681 2.526749 3.079806 0.000000 4.762938 7.905629 3.398076 5.074792 6.058215 5.937671 7.063452 4.631484 2.794672 4.235323 5.799884 4.963177 2.175641 1.094438 5.022709 5.790561 5.863719 6.544821 6.731274 6.557939 6.564260 2.565933 4.697830 4.587406 5.909523 6.705131 3.083736 2.525035 1.769138 0.000000 5.664414 9.503169 3.980602 5.732217 6.100183 5.659843 6.641001 5.361455 3.482348 4.737414 6.246390 6.087497 2.173009 1.093101 6.236084 7.046235 7.261454 7.979122 6.649341 8.055162 6.016104 3.762327 4.799234 5.237976 6.359635 7.247892 2.519006 2.504265 1.767796 1.769392 0.000000 4.916360 4.865016 3.815811 2.308925 4.689470 5.854738 6.222303 2.700539 3.858697 3.313036 3.648122 2.137777 5.362411 6.217633 3.368683 1.080809 3.857339 2.135855 4.984209 3.366122 6.605638 3.616999 4.209721 3.273328 4.327367 3.363083 5.806679 5.692629 6.241303 6.113861 7.255695 0.000000 2.786116 2.860399 5.062365 5.840574 6.611589 7.081078 8.758585 4.742535 5.825183 6.579737 5.258919 3.420826 6.898115 6.617496 2.153593 3.857917 1.081384 3.402506 7.726741 2.153377 8.345379 5.302717 7.472596 6.985498 4.785330 5.461919 7.495117 7.635437 6.079472 6.233628 7.619711 4.938720 0.000000 5.627062 2.878891 5.662823 4.707203 6.825749 7.912640 8.575184 4.690294 5.756529 5.579671 5.545107 3.419893 7.215420 7.731031 3.862802 2.153315 3.403435 1.082025 7.306825 2.153902 8.833178 5.149498 6.572822 5.400176 5.882064 5.183159 7.853251 7.522213 7.700465 7.338817 8.801739 2.466532 4.298149 0.000000 6.206592 8.881384 4.114931 2.811708 2.129725 3.236384 2.152819 3.404547 4.534917 3.497471 2.835284 4.655219 5.345368 6.571376 5.792957 5.031927 6.979906 6.351363 1.077427 7.198545 3.156370 5.351369 3.072160 4.170987 3.804196 2.692825 4.872289 5.829996 6.447918 7.189256 7.273607 4.518923 7.872913 6.863660 0.000000 6.502816 11.100438 4.805989 5.475260 3.135286 2.099291 2.153947 5.215984 5.480157 5.432182 4.481519 6.653027 5.270992 5.902216 7.186383 7.706686 8.565364 9.010777 3.141420 9.371004 1.078772 6.537127 4.705803 6.431088 4.662320 5.178443 4.287846 6.005187 5.487745 6.916995 6.112734 7.628296 9.106791 9.839803 4.169350 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4599418 0.1523997 0.1463714 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2006.4761416062 36 36 36 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 -0.0429822872 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 589 A 568 A 568 910 589 85 85 2010.9713911723 36 36 36 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 -0.0435518060 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 589 A 568 A 568 910 589 85 85 2012.1963927991 36 36 36 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 -0.0435753862 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 589 A 568 A 568 910 589 85 85 2011.1041627272 36 36 36 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 -0.0434927595 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 589 A 568 A 568 910 589 85 85 2010.7004204481 36 36 36 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 -0.0433810728 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 589 A 568 A 568 910 589 85 85 2010.3993868872 36 36 36 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 -0.0432656192 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 589 A 568 A 568 910 589 85 85 2009.0558125229 36 36 36 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 -0.0429478789 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 589 A 568 A 568 910 589 85 85 2009.6121554802 36 36 36 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 -0.0431508124 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 589 A 568 A 568 910 589 85 85 2010.1453248952 36 36 36 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 -0.0432368480 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 589 A 568 A 568 910 589 85 85 2008.3152652067 36 36 36 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 -0.0429503042 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 589 A 568 A 568 910 589 85 85 2009.0913161966 36 36 36 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 -0.0430714469 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 589 A 568 A 568 910 589 85 85 2009.4841928594 36 36 36 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 -0.0431323733 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 589 A 568 A 568 910 589 85 85 2009.5400535859 36 36 36 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 -0.0431229568 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 589 A 568 A 568 910 589 85 85 2009.6207315457 36 36 36 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 -0.0431410220 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 589 A 568 A 568 910 589 85 85 2009.6350119615 36 36 36 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 -0.0431388609 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= 568 RedAO= T EigKep= 2.42D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.95D-07 NBFU= 565 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.44387660303 -1777.64398842998 -0.200111826955 -1777.90764303554 -0.263654605560 -1777.92213187403 -0.014488838487 -1777.93239119935 -0.010259325325 -1777.93276996118 -0.000378761830 -1777.93280802584 -0.000038064654 -1777.93281069423 -0.000002668394 -1777.93281097358 -0.000000279348 -1777.93281099853 -0.000000024949 -1777.93281100179 -0.000000003262 -1777.93281100205 -0.000000000262 -1777.93281100217 -0.000000000117 -1777.93281100240 -0.000000000232 -1777.93281100 14 1.772936847943e+03 -8.249639736841e+03 2.666863566262e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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. 9.36790135e-01 -1.33574514e-01 -1.51480746e+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 17 17 8 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 -0.003929593 0.005445575 -0.014875309 0.010772091 -0.010813167 -0.001866010 -0.005490230 0.003449179 -0.013713910 0.005594684 0.002363586 0.013893055 0.011358376 -0.005636052 0.004427562 -0.003647245 -0.000521016 -0.019174868 -0.008527305 0.009148830 0.008371471 0.015101750 0.000519027 -0.001594220 -0.010767352 -0.007298046 0.005619313 -0.012059403 -0.001427982 0.005460188 0.008464851 0.000952799 -0.002847996 0.000272463 -0.000421196 0.000854624 -0.003182121 0.001097905 0.000723910 -0.001039377 -0.001241335 -0.003139869 0.002974252 -0.002856642 0.005182058 -0.000408362 0.000519880 0.005220602 0.001611078 -0.001824633 -0.004486765 0.001305250 -0.001284900 0.004599066 0.009941257 -0.003044883 0.013212072 -0.005440438 0.005542657 0.000720912 -0.015579877 0.009570650 -0.005389674 0.001935261 0.000603177 -0.000753675 0.001317212 0.001026177 -0.001382257 0.001165862 -0.001080052 0.000219728 -0.001267723 -0.001094936 -0.000527380 -0.000868037 -0.001316753 0.001613920 0.001175902 0.001281560 0.000268397 -0.000666971 -0.000806747 0.001489987 0.001837166 0.001238203 -0.001057572 0.000689116 -0.002238119 0.000408444 -0.002070718 0.000672228 -0.000686410 -0.001550797 0.001359685 0.000028485 0.000137192 -0.000098496 -0.000430788 0.000743234 -0.000858088 0.000489926 0.000433445 -0.001126529 -0.000456836 -0.000334894 0.000198453 -0.000420181 0.019174868 0.005566340 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1777.93803040203 -1777.93803697601 -0.000006573975 -1777.93803696142 0.000000014586 -1777.93803704650 -0.000000085081 -1777.93803705050 -0.000000003996 -1777.93803705103 -0.000000000526 -1777.93803705108 -0.000000000052 -1777.93803705086 0.000000000224 -1777.93803705 8 1.772219468606e+03 -8.204500432525e+03 2.644744613257e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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) PT125328.500S Fri Aug 27 21:09:16 2021 1.09103223e+00 3.46688844e-01 -1.78850209e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1777.9380371 8.623E-9 1.646E-5 6.5012212,-10.9955867,4.4943655,11.8152322,1.6116151,-4.7980653 C01 [X(C14H15Cl2N3O2)] 0.1240873 -1.6043308 1.385644 -0.000006632 -0.000008390 -0.000005668 0.000003752 -0.000018851 -0.000007178 -0.000000474 -0.000069871 0.000046749 -0.000011890 -0.000008351 -0.000008988 0.000021971 0.000049139 -0.000032793 0.000018413 0.000009598 0.000013078 0.000043476 0.000011035 -0.000013620 -0.000001078 -0.000001923 -0.000004936 0.000017241 0.000049271 -0.000029199 0.000017191 -0.000011774 0.000031305 0.000010574 0.000007107 -0.000005564 -0.000016212 0.000033227 -0.000012515 -0.000030186 -0.000007963 -0.000001126 -0.000001310 0.000004728 0.000016399 -0.000009579 0.000019698 -0.000005142 0.000003223 -0.000004905 0.000009333 0.000009319 -0.000020379 -0.000011763 -0.000000485 -0.000003517 0.000008446 -0.000039256 -0.000003433 0.000009880 -0.000009699 0.000005154 -0.000010427 -0.000003792 -0.000039432 0.000008906 0.000000731 0.000005039 -0.000005203 -0.000008828 -0.000017225 0.000004089 -0.000004705 0.000000240 0.000007007 -0.000000114 0.000006120 -0.000006396 0.000009063 0.000000086 -0.000012515 0.000002080 0.000004866 0.000005831 -0.000004063 0.000003436 0.000006664 -0.000001031 0.000003779 0.000001702 -0.000006777 -0.000002993 0.000004968 -0.000007123 0.000004105 0.000007310 -0.000000058 -0.000002928 -0.000000586 -0.000008857 -0.000004451 -0.000004008 0.000000055 -0.000004279 -0.000003139 0.000013996 0.000010354 0.000001341 0.000001062 0.000003684 -0.000002243 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ14 PAULAPLA Optimization etaconazole_RS CONF91 water EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization etaconazole_RS CONF91 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 35 35 16 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 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/etaconazole_RS/water/CONF91/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 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7669 1.7616 1.4097 1.4492 1.4287 1.4436 1.3632 1.4522 1.3441 1.3206 1.327 1.3629 1.5396 1.5382 1.522 1.5143 1.097 1.0943 1.09 1.0863 1.0895 1.4018 1.3982 1.5293 1.095 1.0952 1.0932 1.0944 1.0931 1.3927 1.3906 1.0808 1.3885 1.0814 1.388 1.082 1.0774 1.0788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 106.8191 108.8189 122.0965 109.4743 128.0546 102.6146 102.6326 106.1966 110.0756 112.0091 107.8942 109.9866 110.5108 101.127 109.6388 108.4615 115.8532 110.3211 110.8349 103.6287 108.993 108.8835 111.5211 113.2212 110.2977 111.6422 108.1213 108.8071 111.2563 107.9682 108.9903 123.4684 119.4596 117.0681 112.9225 108.3709 107.4149 110.6319 110.147 107.1329 111.1172 110.9468 110.8173 107.9405 107.9173 107.9675 122.3611 115.6531 121.9857 122.3328 118.607 119.0594 118.6451 120.5066 120.8483 118.5034 120.6094 120.8869 110.4067 122.785 126.8029 118.8776 119.6613 121.461 114.8649 121.7474 123.3867 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 17 -28.8895 -145.4288 91.1974 36.9374 159.761 -79.09 7.8718 125.8672 -113.5205 14.7635 -104.0956 135.5417 174.2693 0.7705 -95.0376 27.6626 145.9019 77.1712 -160.1286 -41.8894 -0.8742 179.9188 -173.8775 6.9154 -0.4405 179.2147 0.5594 179.7268 -0.0585 -179.7073 54.8742 -66.016 174.4315 -60.5982 178.5115 58.9591 179.1185 58.2283 -61.3242 51.2452 -129.4858 169.095 -11.636 -71.8831 107.3858 -30.8403 86.2624 -148.6413 -149.2601 -32.1574 92.9389 83.8045 -159.0928 -33.9965 65.2764 -57.6494 -173.0844 178.8926 55.9668 -59.4682 -54.4298 -177.3556 67.2094 0.1244 -179.9867 -179.1607 0.7281 -179.854 0.4728 -0.5389 179.788 -61.4112 58.6823 178.6109 60.2475 -179.659 -59.7304 178.5045 -61.402 58.5266 179.4943 -0.5267 -0.4016 179.5775 0.0283 -179.7831 179.7 -0.1114 179.934 -0.1456 -0.045 179.8754 -179.7528 0.3274 0.058 -179.8618 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00162 0.00234 0.00349 0.00401 0.00478 0.00660 0.00773 0.00814 0.01247 0.01712 0.01783 0.02083 0.02378 0.02393 0.02518 0.02740 0.02995 0.03384 0.03628 0.03651 0.03663 0.03769 0.04181 0.04424 0.04512 0.04514 0.04773 0.04953 0.05186 0.05788 0.06099 0.06972 0.07254 0.07310 0.08379 0.08800 0.09119 0.09731 0.10594 0.10732 0.11088 0.11293 0.11675 0.11859 0.11952 0.12065 0.12299 0.13321 0.13949 0.14882 0.15376 0.15660 0.15777 0.17728 0.18187 0.19238 0.19961 0.20590 0.20911 0.21336 0.22281 0.22395 0.23527 0.23764 0.25011 0.25227 0.25459 0.25919 0.28424 0.28811 0.29232 0.29987 0.30681 0.32065 0.32696 0.33031 0.33076 0.33204 0.33402 0.33852 0.34232 0.34297 0.34514 0.34698 0.35307 0.36129 0.36332 0.36454 0.36701 0.37091 0.37466 0.38022 0.38129 0.39826 0.41842 0.42858 0.45182 0.46398 0.48741 0.50162 0.51266 0.54864 Angle between quadratic step and forces= 78.00 degrees. 1 2 3 0.00245286 0.00000444 0.00000000 0.00000284 0.00000043 0.00000043 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 A67 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 3.33889 3.32887 2.66400 2.73865 2.69981 2.72808 2.57603 2.74421 2.53995 2.49561 2.50759 2.57556 2.90934 2.90675 2.87616 2.86166 2.07296 2.06791 2.05981 2.05286 2.05877 2.64905 2.64215 2.89003 2.06928 2.06964 2.06578 2.06819 2.06566 2.63178 2.62781 2.04243 2.62382 2.04352 2.62296 2.04473 2.03604 2.03858 1.86435 1.89925 2.13099 1.91069 2.23497 1.79096 1.79128 1.85348 1.92118 1.95493 1.88311 1.91963 1.92878 1.76500 1.91356 1.89301 2.02202 1.92547 1.93443 1.80866 1.90229 1.90038 1.94641 1.97608 1.92506 1.94852 1.88707 1.89904 1.94179 1.88440 1.90224 2.15493 2.08496 2.04322 1.97087 1.89143 1.87474 1.93089 1.92243 1.86982 1.93936 1.93639 1.93413 1.88392 1.88351 1.88439 2.13560 2.01853 2.12905 2.13511 2.07008 2.07798 2.07075 2.10324 2.10920 2.06827 2.10503 2.10988 1.92696 2.14300 2.21313 2.07481 2.08848 2.11989 2.00477 2.12489 2.15350 -0.50422 -2.53821 1.59169 0.64468 2.78835 -1.38038 0.13739 2.19680 -1.98131 0.25767 -1.81681 2.36565 3.04157 0.01345 -1.65872 0.48280 2.54647 1.34689 -2.79477 -0.73111 -0.01526 3.14017 -3.03473 0.12070 -0.00769 3.12789 0.00976 3.13682 -0.00102 -3.13648 0.95774 -1.15220 3.04440 -1.05764 3.11561 1.02903 3.12621 1.01628 -1.07031 0.89440 -2.25995 2.95126 -0.20309 -1.25460 1.87424 -0.53827 1.50556 -2.59428 -2.60508 -0.56125 1.62209 1.46266 -2.77669 -0.59335 1.13929 -1.00617 -3.02089 3.12227 0.97681 -1.03792 -0.94998 -3.09544 1.17303 0.00217 -3.14136 -3.12694 0.01271 -3.13905 0.00825 -0.00941 3.13789 -1.07183 1.02420 3.11735 1.05152 -3.13564 -1.04249 3.11549 -1.07167 1.02148 3.13277 -0.00919 -0.00701 3.13422 0.00049 -3.13781 3.13636 -0.00194 3.14044 -0.00254 -0.00079 3.13942 -3.13728 0.00571 0.00101 -3.13918 0.00000 0.00002 -0.00000 -0.00003 0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00007 -0.00002 0.00001 0.00003 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00002 0.00000 0.00002 -0.00000 0.00000 -0.00002 0.00002 0.00000 0.00005 -0.00001 -0.00004 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00007 -0.00003 -0.00002 -0.00002 -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 0.00000 -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 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00002 -0.00000 0.00001 0.00000 -0.00002 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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-0.00006 -0.00001 -0.00002 -0.00009 0.00006 0.00001 0.00004 0.00000 -0.00001 0.00004 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00000 -0.00003 0.00003 -0.00001 -0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00194 -0.00191 -0.00191 -0.00070 -0.00068 -0.00089 0.00391 0.00401 0.00409 -0.00431 -0.00445 -0.00432 -0.00096 0.00008 0.00015 0.00012 0.00002 -0.00110 -0.00113 -0.00123 -0.00024 0.00022 0.00089 0.00136 0.00012 -0.00009 0.00029 -0.00020 -0.00026 -0.00004 -0.00127 -0.00118 -0.00105 -0.00116 -0.00107 -0.00094 -0.00135 -0.00126 -0.00113 0.00014 0.00070 -0.00003 0.00053 0.00005 0.00061 0.00302 0.00295 0.00260 0.00281 0.00274 0.00238 0.00313 0.00306 0.00270 -0.00020 -0.00014 -0.00012 0.00020 0.00027 0.00028 -0.00003 0.00004 0.00005 0.00023 0.00049 -0.00032 -0.00005 -0.00049 -0.00036 0.00003 0.00017 0.00042 0.00045 0.00045 0.00030 0.00032 0.00033 0.00033 0.00036 0.00036 0.00029 0.00017 0.00005 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2.64219 2.88999 2.06929 2.06964 2.06579 2.06820 2.06567 2.63183 2.62782 2.04244 2.62382 2.04351 2.62298 2.04474 2.03605 2.03860 1.86439 1.89946 2.13083 1.91069 2.23501 1.79097 1.79129 1.85332 1.92134 1.95478 1.88309 1.91981 1.92876 1.76539 1.91360 1.89292 2.02184 1.92551 1.93429 1.80900 1.90204 1.90068 1.94647 1.97579 1.92493 1.94862 1.88696 1.89918 1.94177 1.88439 1.90214 2.15500 2.08491 2.04322 1.97085 1.89134 1.87480 1.93090 1.92247 1.86982 1.93935 1.93642 1.93412 1.88392 1.88350 1.88438 2.13561 2.01852 2.12905 2.13513 2.07005 2.07799 2.07074 2.10322 2.10922 2.06826 2.10505 2.10987 1.92693 2.14304 2.21312 2.07480 2.08846 2.11992 2.00477 2.12490 2.15350 -0.50616 -2.54012 1.58979 0.64398 2.78767 -1.38127 0.14130 2.20081 -1.97722 0.25336 -1.82126 2.36132 3.04061 0.01352 -1.65856 0.48292 2.54649 1.34579 -2.79591 -0.73234 -0.01550 3.14040 -3.03384 0.12205 -0.00757 3.12779 0.01005 3.13663 -0.00128 -3.13653 0.95646 -1.15338 3.04335 -1.05880 3.11455 1.02809 3.12485 1.01501 -1.07144 0.89454 -2.25925 2.95123 -0.20256 -1.25455 1.87484 -0.53525 1.50852 -2.59168 -2.60227 -0.55851 1.62447 1.46579 -2.77363 -0.59065 1.13909 -1.00631 -3.02102 3.12247 0.97707 -1.03763 -0.95001 -3.09540 1.17308 0.00240 -3.14087 -3.12726 0.01265 -3.13954 0.00790 -0.00938 3.13806 -1.07140 1.02465 3.11780 1.05182 -3.13532 -1.04217 3.11582 -1.07131 1.02184 3.13306 -0.00903 -0.00696 3.13414 0.00049 -3.13771 3.13621 -0.00199 3.14030 -0.00256 -0.00079 3.13953 -3.13716 0.00571 0.00103 -3.13928 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000013 0.012304 0.002454 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.811592e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2009.6350119615 36 36 36 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 -0.0431388609 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.381738 0.000000 3.062266 6.775436 0.000000 4.602644 6.693476 2.269811 0.000000 4.477236 8.231330 2.840272 2.861691 0.000000 4.584612 9.043782 3.167205 3.931608 1.363177 0.000000 6.531969 10.278174 4.386105 4.112508 2.193437 2.261696 0.000000 3.202661 6.100060 1.409730 1.428680 2.475508 3.347063 4.310751 0.000000 4.237036 7.154424 1.449229 2.331530 3.828716 4.209665 4.887815 2.295628 0.000000 5.176302 7.511398 2.295232 1.443640 3.534721 4.267447 4.274167 2.335778 1.521999 0.000000 3.440522 6.803129 2.418175 2.400629 1.452172 2.463885 3.603137 1.539557 3.588434 3.458944 0.000000 2.781790 4.562537 2.445118 2.430927 3.823578 4.675992 5.791196 1.538185 3.134852 3.374967 2.528983 0.000000 5.033518 8.445115 2.422523 3.670857 4.528478 4.498641 5.126647 3.614556 1.514327 2.572890 4.648644 4.547729 0.000000 4.728392 8.455598 2.997259 4.803975 5.372555 5.100932 6.194152 4.359717 2.536946 3.925706 5.342921 5.006535 1.529338 0.000000 1.766867 4.011659 3.037314 3.753819 4.574494 5.157020 6.675462 2.590241 3.915962 4.542384 3.244143 1.401815 5.120903 5.171855 0.000000 4.049231 4.015432 3.577566 2.729365 4.748328 5.791898 6.544206 2.536984 3.857415 3.724280 3.500993 1.398165 5.356872 5.966837 2.388246 0.000000 2.681776 2.719075 4.364112 4.862764 5.898829 6.520092 8.014802 3.873000 5.060220 5.661921 4.511133 2.443953 6.269737 6.206275 1.392677 2.776537 0.000000 4.545255 2.729408 4.761754 4.112190 6.034821 7.038397 7.902409 3.836961 5.015719 5.020472 4.700333 2.443010 6.467852 6.893532 2.780782 1.390580 2.422001 0.000000 5.743817 9.069347 3.682696 3.026319 1.344085 2.210540 1.326958 3.257188 4.281296 3.545395 2.514289 4.659283 4.901162 6.007547 5.634995 5.317122 6.921644 6.659852 0.000000 3.984136 1.761564 5.057283 4.983490 6.503750 7.330085 8.535347 4.338527 5.504659 5.839067 5.093331 2.801004 6.846125 6.978140 2.391931 2.387979 1.388466 1.388008 7.343068 0.000000 5.868352 10.195409 4.056409 4.489972 2.094901 1.320621 1.362928 4.273667 4.788774 4.604290 3.493020 5.724281 4.847407 5.626923 6.358748 6.717067 7.732786 8.032448 2.099868 8.457836 0.000000 4.192030 6.422760 2.076160 2.783280 4.688702 5.146209 5.923705 2.689233 1.096963 2.163200 4.165343 2.966090 2.162912 2.757866 3.621355 3.493195 4.546164 4.445693 5.208391 4.879351 5.830703 0.000000 5.791649 8.534658 2.779091 2.076017 3.312725 3.908863 3.492923 2.948121 2.176218 1.094292 3.686516 4.237104 2.687088 4.164491 5.376036 4.677607 6.583028 6.017941 3.025161 6.834200 3.944390 3.059616 0.000000 5.938661 7.543549 3.230709 2.071416 4.542731 5.342205 5.152392 3.158896 2.193810 1.090003 4.374329 3.868067 3.134271 4.469240 5.079283 3.857006 6.024789 5.023282 4.417240 5.980249 5.614728 2.407195 1.792520 0.000000 2.751237 6.676264 2.744395 3.354630 2.066452 2.570914 4.234414 2.182432 4.119983 4.315667 1.086326 2.770753 5.063977 5.469724 2.988290 3.930082 4.221530 4.941074 3.331400 5.039708 3.807926 4.611374 4.579795 5.255164 0.000000 4.112184 6.635578 3.335562 2.612813 2.077447 3.280078 3.977998 2.142893 4.338027 3.923281 1.089456 2.747169 5.529039 6.317855 3.578124 3.342562 4.648542 4.465117 2.735972 4.998786 4.142762 4.812124 4.183532 4.681261 1.771231 0.000000 5.351868 9.165806 2.632694 3.802122 4.039584 3.825064 4.289218 3.777764 2.130136 2.780091 4.491868 4.977425 1.095017 2.172120 5.603463 5.869076 6.863594 7.085689 4.296065 7.499230 3.961725 3.052929 2.474762 3.520411 4.928916 5.404087 0.000000 6.001105 8.923664 3.348448 4.120822 5.348724 5.412926 5.704564 4.367706 2.117878 2.791562 5.498668 5.227585 1.095207 2.166137 5.905263 5.822117 6.962726 6.892921 5.517689 7.384768 5.604252 2.509216 2.862278 2.993675 6.021744 6.285561 1.762136 0.000000 3.927855 8.199482 2.710488 4.836310 4.949891 4.540336 5.982082 4.097393 2.817644 4.241207 4.870246 4.719651 2.176812 1.093162 4.684013 5.859545 5.765932 6.769981 5.780671 6.708355 5.232146 3.116394 4.481376 4.961367 4.804372 5.902681 2.526749 3.079806 0.000000 4.762938 7.905629 3.398076 5.074792 6.058215 5.937671 7.063452 4.631484 2.794672 4.235323 5.799884 4.963177 2.175641 1.094438 5.022709 5.790561 5.863719 6.544821 6.731274 6.557939 6.564260 2.565933 4.697830 4.587406 5.909523 6.705131 3.083736 2.525035 1.769138 0.000000 5.664414 9.503169 3.980602 5.732217 6.100183 5.659843 6.641001 5.361455 3.482348 4.737414 6.246390 6.087497 2.173009 1.093101 6.236084 7.046235 7.261454 7.979122 6.649341 8.055162 6.016104 3.762327 4.799234 5.237976 6.359635 7.247892 2.519006 2.504265 1.767796 1.769392 0.000000 4.916360 4.865016 3.815811 2.308925 4.689470 5.854738 6.222303 2.700539 3.858697 3.313036 3.648122 2.137777 5.362411 6.217633 3.368683 1.080809 3.857339 2.135855 4.984209 3.366122 6.605638 3.616999 4.209721 3.273328 4.327367 3.363083 5.806679 5.692629 6.241303 6.113861 7.255695 0.000000 2.786116 2.860399 5.062365 5.840574 6.611589 7.081078 8.758585 4.742535 5.825183 6.579737 5.258919 3.420826 6.898115 6.617496 2.153593 3.857917 1.081384 3.402506 7.726741 2.153377 8.345379 5.302717 7.472596 6.985498 4.785330 5.461919 7.495117 7.635437 6.079472 6.233628 7.619711 4.938720 0.000000 5.627062 2.878891 5.662823 4.707203 6.825749 7.912640 8.575184 4.690294 5.756529 5.579671 5.545107 3.419893 7.215420 7.731031 3.862802 2.153315 3.403435 1.082025 7.306825 2.153902 8.833178 5.149498 6.572822 5.400176 5.882064 5.183159 7.853251 7.522213 7.700465 7.338817 8.801739 2.466532 4.298149 0.000000 6.206592 8.881384 4.114931 2.811708 2.129725 3.236384 2.152819 3.404547 4.534917 3.497471 2.835284 4.655219 5.345368 6.571376 5.792957 5.031927 6.979906 6.351363 1.077427 7.198545 3.156370 5.351369 3.072160 4.170987 3.804196 2.692825 4.872289 5.829996 6.447918 7.189256 7.273607 4.518923 7.872913 6.863660 0.000000 6.502816 11.100438 4.805989 5.475260 3.135286 2.099291 2.153947 5.215984 5.480157 5.432182 4.481519 6.653027 5.270992 5.902216 7.186383 7.706686 8.565364 9.010777 3.141420 9.371004 1.078772 6.537127 4.705803 6.431088 4.662320 5.178443 4.287846 6.005187 5.487745 6.916995 6.112734 7.628296 9.106791 9.839803 4.169350 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4599418 0.1523997 0.1463714 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= 568 RedAO= T EigKep= 2.42D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.95D-07 NBFU= 565 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93803705101 -1777.93803705 1 1.772219473365e+03 -8.204500433046e+03 2.644744609019e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 11121 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 4.08D-14 1.00D-09 XBig12= 2.49D+02 5.95D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.08D-14 1.00D-09 XBig12= 4.17D+01 8.60D-01. 108 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 3.08D-01 5.53D-02. 108 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 1.81D-03 3.24D-03. 108 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 6.60D-06 2.56D-04. 100 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 1.71D-08 1.26D-05. 45 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 2.63D-11 3.66D-07. 3 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 3.08D-14 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 688 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 297.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 363.761 -7.936 227.937 -5.752 31.247 300.871 373.173 -8.002 236.741 -5.662 38.739 330.155 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT77747S Fri Aug 27 22:03:30 2021 1.09103217e+00 3.46688583e-01 -1.78850229e+00 3.63760650e+02 -7.93640202e+00 2.27936517e+02 -5.75239367e+00 3.12471044e+01 3.00870650e+02 -11.7605 -6.6028 -2.4118 -0.0012 0.0017 0.0019 24.9494 34.6307 43.9505 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.5465 34.6017 43.9252 50.4907 70.6179 75.2170 97.2514 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-0.000004062 0.000003437 0.000006664 -0.000001031 0.000003779 0.000001703 -0.000006777 -0.000002990 0.000004969 -0.000007122 0.000004105 0.000007311 -0.000000056 -0.000002930 -0.000000580 -0.000008857 -0.000004453 -0.000003999 0.000000062 -0.000004286 -0.000003129 0.000013979 0.000010364 0.000001311 0.000001062 0.000003685 -0.000002243 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 27-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/water/CONF91/o #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 etaconazole_RS CONF91 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 35 35 16 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 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 589 A 568 A 568 910 589 85 85 2009.6350119615 36 36 36 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 -0.0431388609 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.381738 0.000000 3.062266 6.775436 0.000000 4.602644 6.693476 2.269811 0.000000 4.477236 8.231330 2.840272 2.861691 0.000000 4.584612 9.043782 3.167205 3.931608 1.363177 0.000000 6.531969 10.278174 4.386105 4.112508 2.193437 2.261696 0.000000 3.202661 6.100060 1.409730 1.428680 2.475508 3.347063 4.310751 0.000000 4.237036 7.154424 1.449229 2.331530 3.828716 4.209665 4.887815 2.295628 0.000000 5.176302 7.511398 2.295232 1.443640 3.534721 4.267447 4.274167 2.335778 1.521999 0.000000 3.440522 6.803129 2.418175 2.400629 1.452172 2.463885 3.603137 1.539557 3.588434 3.458944 0.000000 2.781790 4.562537 2.445118 2.430927 3.823578 4.675992 5.791196 1.538185 3.134852 3.374967 2.528983 0.000000 5.033518 8.445115 2.422523 3.670857 4.528478 4.498641 5.126647 3.614556 1.514327 2.572890 4.648644 4.547729 0.000000 4.728392 8.455598 2.997259 4.803975 5.372555 5.100932 6.194152 4.359717 2.536946 3.925706 5.342921 5.006535 1.529338 0.000000 1.766867 4.011659 3.037314 3.753819 4.574494 5.157020 6.675462 2.590241 3.915962 4.542384 3.244143 1.401815 5.120903 5.171855 0.000000 4.049231 4.015432 3.577566 2.729365 4.748328 5.791898 6.544206 2.536984 3.857415 3.724280 3.500993 1.398165 5.356872 5.966837 2.388246 0.000000 2.681776 2.719075 4.364112 4.862764 5.898829 6.520092 8.014802 3.873000 5.060220 5.661921 4.511133 2.443953 6.269737 6.206275 1.392677 2.776537 0.000000 4.545255 2.729408 4.761754 4.112190 6.034821 7.038397 7.902409 3.836961 5.015719 5.020472 4.700333 2.443010 6.467852 6.893532 2.780782 1.390580 2.422001 0.000000 5.743817 9.069347 3.682696 3.026319 1.344085 2.210540 1.326958 3.257188 4.281296 3.545395 2.514289 4.659283 4.901162 6.007547 5.634995 5.317122 6.921644 6.659852 0.000000 3.984136 1.761564 5.057283 4.983490 6.503750 7.330085 8.535347 4.338527 5.504659 5.839067 5.093331 2.801004 6.846125 6.978140 2.391931 2.387979 1.388466 1.388008 7.343068 0.000000 5.868352 10.195409 4.056409 4.489972 2.094901 1.320621 1.362928 4.273667 4.788774 4.604290 3.493020 5.724281 4.847407 5.626923 6.358748 6.717067 7.732786 8.032448 2.099868 8.457836 0.000000 4.192030 6.422760 2.076160 2.783280 4.688702 5.146209 5.923705 2.689233 1.096963 2.163200 4.165343 2.966090 2.162912 2.757866 3.621355 3.493195 4.546164 4.445693 5.208391 4.879351 5.830703 0.000000 5.791649 8.534658 2.779091 2.076017 3.312725 3.908863 3.492923 2.948121 2.176218 1.094292 3.686516 4.237104 2.687088 4.164491 5.376036 4.677607 6.583028 6.017941 3.025161 6.834200 3.944390 3.059616 0.000000 5.938661 7.543549 3.230709 2.071416 4.542731 5.342205 5.152392 3.158896 2.193810 1.090003 4.374329 3.868067 3.134271 4.469240 5.079283 3.857006 6.024789 5.023282 4.417240 5.980249 5.614728 2.407195 1.792520 0.000000 2.751237 6.676264 2.744395 3.354630 2.066452 2.570914 4.234414 2.182432 4.119983 4.315667 1.086326 2.770753 5.063977 5.469724 2.988290 3.930082 4.221530 4.941074 3.331400 5.039708 3.807926 4.611374 4.579795 5.255164 0.000000 4.112184 6.635578 3.335562 2.612813 2.077447 3.280078 3.977998 2.142893 4.338027 3.923281 1.089456 2.747169 5.529039 6.317855 3.578124 3.342562 4.648542 4.465117 2.735972 4.998786 4.142762 4.812124 4.183532 4.681261 1.771231 0.000000 5.351868 9.165806 2.632694 3.802122 4.039584 3.825064 4.289218 3.777764 2.130136 2.780091 4.491868 4.977425 1.095017 2.172120 5.603463 5.869076 6.863594 7.085689 4.296065 7.499230 3.961725 3.052929 2.474762 3.520411 4.928916 5.404087 0.000000 6.001105 8.923664 3.348448 4.120822 5.348724 5.412926 5.704564 4.367706 2.117878 2.791562 5.498668 5.227585 1.095207 2.166137 5.905263 5.822117 6.962726 6.892921 5.517689 7.384768 5.604252 2.509216 2.862278 2.993675 6.021744 6.285561 1.762136 0.000000 3.927855 8.199482 2.710488 4.836310 4.949891 4.540336 5.982082 4.097393 2.817644 4.241207 4.870246 4.719651 2.176812 1.093162 4.684013 5.859545 5.765932 6.769981 5.780671 6.708355 5.232146 3.116394 4.481376 4.961367 4.804372 5.902681 2.526749 3.079806 0.000000 4.762938 7.905629 3.398076 5.074792 6.058215 5.937671 7.063452 4.631484 2.794672 4.235323 5.799884 4.963177 2.175641 1.094438 5.022709 5.790561 5.863719 6.544821 6.731274 6.557939 6.564260 2.565933 4.697830 4.587406 5.909523 6.705131 3.083736 2.525035 1.769138 0.000000 5.664414 9.503169 3.980602 5.732217 6.100183 5.659843 6.641001 5.361455 3.482348 4.737414 6.246390 6.087497 2.173009 1.093101 6.236084 7.046235 7.261454 7.979122 6.649341 8.055162 6.016104 3.762327 4.799234 5.237976 6.359635 7.247892 2.519006 2.504265 1.767796 1.769392 0.000000 4.916360 4.865016 3.815811 2.308925 4.689470 5.854738 6.222303 2.700539 3.858697 3.313036 3.648122 2.137777 5.362411 6.217633 3.368683 1.080809 3.857339 2.135855 4.984209 3.366122 6.605638 3.616999 4.209721 3.273328 4.327367 3.363083 5.806679 5.692629 6.241303 6.113861 7.255695 0.000000 2.786116 2.860399 5.062365 5.840574 6.611589 7.081078 8.758585 4.742535 5.825183 6.579737 5.258919 3.420826 6.898115 6.617496 2.153593 3.857917 1.081384 3.402506 7.726741 2.153377 8.345379 5.302717 7.472596 6.985498 4.785330 5.461919 7.495117 7.635437 6.079472 6.233628 7.619711 4.938720 0.000000 5.627062 2.878891 5.662823 4.707203 6.825749 7.912640 8.575184 4.690294 5.756529 5.579671 5.545107 3.419893 7.215420 7.731031 3.862802 2.153315 3.403435 1.082025 7.306825 2.153902 8.833178 5.149498 6.572822 5.400176 5.882064 5.183159 7.853251 7.522213 7.700465 7.338817 8.801739 2.466532 4.298149 0.000000 6.206592 8.881384 4.114931 2.811708 2.129725 3.236384 2.152819 3.404547 4.534917 3.497471 2.835284 4.655219 5.345368 6.571376 5.792957 5.031927 6.979906 6.351363 1.077427 7.198545 3.156370 5.351369 3.072160 4.170987 3.804196 2.692825 4.872289 5.829996 6.447918 7.189256 7.273607 4.518923 7.872913 6.863660 0.000000 6.502816 11.100438 4.805989 5.475260 3.135286 2.099291 2.153947 5.215984 5.480157 5.432182 4.481519 6.653027 5.270992 5.902216 7.186383 7.706686 8.565364 9.010777 3.141420 9.371004 1.078772 6.537127 4.705803 6.431088 4.662320 5.178443 4.287846 6.005187 5.487745 6.916995 6.112734 7.628296 9.106791 9.839803 4.169350 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4599418 0.1523997 0.1463714 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= 568 RedAO= T EigKep= 2.42D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.95D-07 NBFU= 565 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93803705108 -1777.93803705 1 1.772219467159e+03 -8.204500430147e+03 2.644744612326e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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. PT869.700S Fri Aug 27 22:04:12 2021 GINC-DEPAZ14 PAULAPLA 27-Aug-2021 0 Wavefunction etaconazole_RSCONF91 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9380371 RMSD=6.102e-09 Dipole=0.1240871,-1.6043308,1.3856439 Quadrupole=6.5012203,-10.9955826,4.4943623,11.8152242,1.6116175,-4.7980686 PG=C01 [X(C14H15Cl2N3O2)] 0 0.6370124353 -0.0938303515 -2.5187076316 0 3.8444300711 -3.8524170364 -0.385962263 0 -1.4324920454 0.3967789505 -0.3155453206 0 -0.7221456691 0.507119303 1.8374238566 0 -0.6243896582 3.0092247144 0.4520766596 0 -1.3443254326 3.5525083631 -0.5700718412 0 -2.0387070535 4.380420378 1.4168010829 0 -0.2798273817 0.557971648 0.4798911241 0 -2.3655634148 -0.4006688075 0.4549869556 0 -2.1154649175 0.1299256019 1.8594090777 0 0.3406014816 1.945744451 0.2361911709 0 0.7571897579 -0.5486560826 0.2230161253 0 -3.7672346838 -0.2066589035 -0.0843324142 0 -3.9367511341 -0.7392702809 -1.5078718543 0 1.2127828802 -0.8995114199 -1.055428814 0 1.3005016612 -1.2466572947 1.3058237707 0 2.1532060709 -1.9076310169 -1.2525288865 0 2.243591733 -2.2554539579 1.1426616722 0 -1.0613183801 3.5066317027 1.6217967963 0 2.6559177192 -2.5749965584 -0.1435913746 0 -2.1701452544 4.3678082122 0.0602839389 0 -2.0630394417 -1.4528172407 0.385769786 0 -2.7213773312 1.0171612124 2.067152351 0 -2.2655456566 -0.6206377133 2.635448665 0 0.7204065277 2.0348185194 -0.7776715405 0 1.1656436802 2.072674476 0.9362683959 0 -4.0093843617 0.8603351401 -0.0401894459 0 -4.4542338354 -0.7218042226 0.5954726685 0 -3.2763637484 -0.2169372072 -2.2050513032 0 -3.7017558039 -1.8070670112 -1.556684898 0 -4.9649893644 -0.604156977 -1.8533290945 0 0.9694128734 -0.9938416377 2.3031266465 0 2.4829240554 -2.163356721 -2.2501664692 0 2.6431610871 -2.7801104446 2.0004838321 0 -0.6402900986 3.2201375677 2.5712730144 0 -2.884737115 4.9754096575 -0.4725658963 Gaussian 16 27-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/water/CONF91/o #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 etaconazole_RS CONF91 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 35 35 16 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 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 589 A 568 A 568 910 589 85 85 2009.6350119615 36 36 36 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 -0.0431388609 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.381738 0.000000 3.062266 6.775436 0.000000 4.602644 6.693476 2.269811 0.000000 4.477236 8.231330 2.840272 2.861691 0.000000 4.584612 9.043782 3.167205 3.931608 1.363177 0.000000 6.531969 10.278174 4.386105 4.112508 2.193437 2.261696 0.000000 3.202661 6.100060 1.409730 1.428680 2.475508 3.347063 4.310751 0.000000 4.237036 7.154424 1.449229 2.331530 3.828716 4.209665 4.887815 2.295628 0.000000 5.176302 7.511398 2.295232 1.443640 3.534721 4.267447 4.274167 2.335778 1.521999 0.000000 3.440522 6.803129 2.418175 2.400629 1.452172 2.463885 3.603137 1.539557 3.588434 3.458944 0.000000 2.781790 4.562537 2.445118 2.430927 3.823578 4.675992 5.791196 1.538185 3.134852 3.374967 2.528983 0.000000 5.033518 8.445115 2.422523 3.670857 4.528478 4.498641 5.126647 3.614556 1.514327 2.572890 4.648644 4.547729 0.000000 4.728392 8.455598 2.997259 4.803975 5.372555 5.100932 6.194152 4.359717 2.536946 3.925706 5.342921 5.006535 1.529338 0.000000 1.766867 4.011659 3.037314 3.753819 4.574494 5.157020 6.675462 2.590241 3.915962 4.542384 3.244143 1.401815 5.120903 5.171855 0.000000 4.049231 4.015432 3.577566 2.729365 4.748328 5.791898 6.544206 2.536984 3.857415 3.724280 3.500993 1.398165 5.356872 5.966837 2.388246 0.000000 2.681776 2.719075 4.364112 4.862764 5.898829 6.520092 8.014802 3.873000 5.060220 5.661921 4.511133 2.443953 6.269737 6.206275 1.392677 2.776537 0.000000 4.545255 2.729408 4.761754 4.112190 6.034821 7.038397 7.902409 3.836961 5.015719 5.020472 4.700333 2.443010 6.467852 6.893532 2.780782 1.390580 2.422001 0.000000 5.743817 9.069347 3.682696 3.026319 1.344085 2.210540 1.326958 3.257188 4.281296 3.545395 2.514289 4.659283 4.901162 6.007547 5.634995 5.317122 6.921644 6.659852 0.000000 3.984136 1.761564 5.057283 4.983490 6.503750 7.330085 8.535347 4.338527 5.504659 5.839067 5.093331 2.801004 6.846125 6.978140 2.391931 2.387979 1.388466 1.388008 7.343068 0.000000 5.868352 10.195409 4.056409 4.489972 2.094901 1.320621 1.362928 4.273667 4.788774 4.604290 3.493020 5.724281 4.847407 5.626923 6.358748 6.717067 7.732786 8.032448 2.099868 8.457836 0.000000 4.192030 6.422760 2.076160 2.783280 4.688702 5.146209 5.923705 2.689233 1.096963 2.163200 4.165343 2.966090 2.162912 2.757866 3.621355 3.493195 4.546164 4.445693 5.208391 4.879351 5.830703 0.000000 5.791649 8.534658 2.779091 2.076017 3.312725 3.908863 3.492923 2.948121 2.176218 1.094292 3.686516 4.237104 2.687088 4.164491 5.376036 4.677607 6.583028 6.017941 3.025161 6.834200 3.944390 3.059616 0.000000 5.938661 7.543549 3.230709 2.071416 4.542731 5.342205 5.152392 3.158896 2.193810 1.090003 4.374329 3.868067 3.134271 4.469240 5.079283 3.857006 6.024789 5.023282 4.417240 5.980249 5.614728 2.407195 1.792520 0.000000 2.751237 6.676264 2.744395 3.354630 2.066452 2.570914 4.234414 2.182432 4.119983 4.315667 1.086326 2.770753 5.063977 5.469724 2.988290 3.930082 4.221530 4.941074 3.331400 5.039708 3.807926 4.611374 4.579795 5.255164 0.000000 4.112184 6.635578 3.335562 2.612813 2.077447 3.280078 3.977998 2.142893 4.338027 3.923281 1.089456 2.747169 5.529039 6.317855 3.578124 3.342562 4.648542 4.465117 2.735972 4.998786 4.142762 4.812124 4.183532 4.681261 1.771231 0.000000 5.351868 9.165806 2.632694 3.802122 4.039584 3.825064 4.289218 3.777764 2.130136 2.780091 4.491868 4.977425 1.095017 2.172120 5.603463 5.869076 6.863594 7.085689 4.296065 7.499230 3.961725 3.052929 2.474762 3.520411 4.928916 5.404087 0.000000 6.001105 8.923664 3.348448 4.120822 5.348724 5.412926 5.704564 4.367706 2.117878 2.791562 5.498668 5.227585 1.095207 2.166137 5.905263 5.822117 6.962726 6.892921 5.517689 7.384768 5.604252 2.509216 2.862278 2.993675 6.021744 6.285561 1.762136 0.000000 3.927855 8.199482 2.710488 4.836310 4.949891 4.540336 5.982082 4.097393 2.817644 4.241207 4.870246 4.719651 2.176812 1.093162 4.684013 5.859545 5.765932 6.769981 5.780671 6.708355 5.232146 3.116394 4.481376 4.961367 4.804372 5.902681 2.526749 3.079806 0.000000 4.762938 7.905629 3.398076 5.074792 6.058215 5.937671 7.063452 4.631484 2.794672 4.235323 5.799884 4.963177 2.175641 1.094438 5.022709 5.790561 5.863719 6.544821 6.731274 6.557939 6.564260 2.565933 4.697830 4.587406 5.909523 6.705131 3.083736 2.525035 1.769138 0.000000 5.664414 9.503169 3.980602 5.732217 6.100183 5.659843 6.641001 5.361455 3.482348 4.737414 6.246390 6.087497 2.173009 1.093101 6.236084 7.046235 7.261454 7.979122 6.649341 8.055162 6.016104 3.762327 4.799234 5.237976 6.359635 7.247892 2.519006 2.504265 1.767796 1.769392 0.000000 4.916360 4.865016 3.815811 2.308925 4.689470 5.854738 6.222303 2.700539 3.858697 3.313036 3.648122 2.137777 5.362411 6.217633 3.368683 1.080809 3.857339 2.135855 4.984209 3.366122 6.605638 3.616999 4.209721 3.273328 4.327367 3.363083 5.806679 5.692629 6.241303 6.113861 7.255695 0.000000 2.786116 2.860399 5.062365 5.840574 6.611589 7.081078 8.758585 4.742535 5.825183 6.579737 5.258919 3.420826 6.898115 6.617496 2.153593 3.857917 1.081384 3.402506 7.726741 2.153377 8.345379 5.302717 7.472596 6.985498 4.785330 5.461919 7.495117 7.635437 6.079472 6.233628 7.619711 4.938720 0.000000 5.627062 2.878891 5.662823 4.707203 6.825749 7.912640 8.575184 4.690294 5.756529 5.579671 5.545107 3.419893 7.215420 7.731031 3.862802 2.153315 3.403435 1.082025 7.306825 2.153902 8.833178 5.149498 6.572822 5.400176 5.882064 5.183159 7.853251 7.522213 7.700465 7.338817 8.801739 2.466532 4.298149 0.000000 6.206592 8.881384 4.114931 2.811708 2.129725 3.236384 2.152819 3.404547 4.534917 3.497471 2.835284 4.655219 5.345368 6.571376 5.792957 5.031927 6.979906 6.351363 1.077427 7.198545 3.156370 5.351369 3.072160 4.170987 3.804196 2.692825 4.872289 5.829996 6.447918 7.189256 7.273607 4.518923 7.872913 6.863660 0.000000 6.502816 11.100438 4.805989 5.475260 3.135286 2.099291 2.153947 5.215984 5.480157 5.432182 4.481519 6.653027 5.270992 5.902216 7.186383 7.706686 8.565364 9.010777 3.141420 9.371004 1.078772 6.537127 4.705803 6.431088 4.662320 5.178443 4.287846 6.005187 5.487745 6.916995 6.112734 7.628296 9.106791 9.839803 4.169350 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4599418 0.1523997 0.1463714 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= 568 RedAO= T EigKep= 2.42D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.95D-07 NBFU= 565 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93803705108 -1777.93803705 1 1.772219467159e+03 -8.204500430147e+03 2.644744612326e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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 5.0246 246.75 0.0031 0.000 84 86 -0.42415 84 87 0.10539 85 86 0.15696 85 87 0.52398 -1777.75338562 2 Singlet-A 5.5030 225.30 0.1576 0.000 83 86 -0.12701 84 86 0.10342 84 87 0.27411 85 86 0.60283 85 87 -0.14717 3 Singlet-A 5.6370 219.95 0.0052 0.000 81 86 0.16194 82 86 0.31651 83 86 0.57516 84 87 0.13629 4 Singlet-A 5.7554 215.42 0.0255 0.000 81 87 0.13771 82 87 0.31704 83 87 0.58671 84 87 0.10667 5 Singlet-A 5.7711 214.84 0.0021 0.000 85 88 0.51370 85 89 0.46043 6 Singlet-A 5.8918 210.44 0.0083 0.000 81 86 -0.34401 82 86 0.54629 83 86 -0.22575 84 86 0.13180 7 Singlet-A 6.0155 206.11 0.3692 0.000 81 86 0.46166 82 86 0.10021 83 86 -0.19912 84 86 0.30137 84 87 -0.21257 85 87 0.23682 8 Singlet-A 6.0224 205.87 0.0381 0.000 81 87 -0.16133 82 87 0.40557 83 87 -0.21232 84 86 0.11592 84 87 0.23374 84 88 -0.29767 84 89 -0.24499 85 86 -0.10245 85 87 0.10412 9 Singlet-A 6.0343 205.47 0.0042 0.000 81 87 -0.16343 82 87 0.33484 83 87 -0.15988 84 88 0.40129 84 89 0.37598 10 Singlet-A 6.0894 203.61 0.1892 0.000 81 86 -0.12690 81 87 0.36400 82 86 -0.14318 82 87 -0.15979 84 86 0.30745 84 87 0.30200 84 89 0.11094 85 86 -0.13916 85 87 0.25082 PT34631.400S Fri Aug 27 22:28:23 2021 GINC-DEPAZ14 PAULAPLA 27-Aug-2021 0 Electronic spectrum etaconazole_RS CONF91 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9380371 RMSD=6.252e-09 PG=C01 [X(C14H15Cl2N3O2)] 0 0.6370124353 -0.0938303515 -2.5187076316 0 3.8444300711 -3.8524170364 -0.385962263 0 -1.4324920454 0.3967789505 -0.3155453206 0 -0.7221456691 0.507119303 1.8374238566 0 -0.6243896582 3.0092247144 0.4520766596 0 -1.3443254326 3.5525083631 -0.5700718412 0 -2.0387070535 4.380420378 1.4168010829 0 -0.2798273817 0.557971648 0.4798911241 0 -2.3655634148 -0.4006688075 0.4549869556 0 -2.1154649175 0.1299256019 1.8594090777 0 0.3406014816 1.945744451 0.2361911709 0 0.7571897579 -0.5486560826 0.2230161253 0 -3.7672346838 -0.2066589035 -0.0843324142 0 -3.9367511341 -0.7392702809 -1.5078718543 0 1.2127828802 -0.8995114199 -1.055428814 0 1.3005016612 -1.2466572947 1.3058237707 0 2.1532060709 -1.9076310169 -1.2525288865 0 2.243591733 -2.2554539579 1.1426616722 0 -1.0613183801 3.5066317027 1.6217967963 0 2.6559177192 -2.5749965584 -0.1435913746 0 -2.1701452544 4.3678082122 0.0602839389 0 -2.0630394417 -1.4528172407 0.385769786 0 -2.7213773312 1.0171612124 2.067152351 0 -2.2655456566 -0.6206377133 2.635448665 0 0.7204065277 2.0348185194 -0.7776715405 0 1.1656436802 2.072674476 0.9362683959 0 -4.0093843617 0.8603351401 -0.0401894459 0 -4.4542338354 -0.7218042226 0.5954726685 0 -3.2763637484 -0.2169372072 -2.2050513032 0 -3.7017558039 -1.8070670112 -1.556684898 0 -4.9649893644 -0.604156977 -1.8533290945 0 0.9694128734 -0.9938416377 2.3031266465 0 2.4829240554 -2.163356721 -2.2501664692 0 2.6431610871 -2.7801104446 2.0004838321 0 -0.6402900986 3.2201375677 2.5712730144 0 -2.884737115 4.9754096575 -0.4725658963 Gaussian 16 27-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/water/CONF91/o #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 etaconazole_RS CONF91 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 35 35 16 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 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1096 A 970 A 970 1417 1096 85 85 2009.6350119615 36 36 36 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 -0.0431388609 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.381738 0.000000 3.062266 6.775436 0.000000 4.602644 6.693476 2.269811 0.000000 4.477236 8.231330 2.840272 2.861691 0.000000 4.584612 9.043782 3.167205 3.931608 1.363177 0.000000 6.531969 10.278174 4.386105 4.112508 2.193437 2.261696 0.000000 3.202661 6.100060 1.409730 1.428680 2.475508 3.347063 4.310751 0.000000 4.237036 7.154424 1.449229 2.331530 3.828716 4.209665 4.887815 2.295628 0.000000 5.176302 7.511398 2.295232 1.443640 3.534721 4.267447 4.274167 2.335778 1.521999 0.000000 3.440522 6.803129 2.418175 2.400629 1.452172 2.463885 3.603137 1.539557 3.588434 3.458944 0.000000 2.781790 4.562537 2.445118 2.430927 3.823578 4.675992 5.791196 1.538185 3.134852 3.374967 2.528983 0.000000 5.033518 8.445115 2.422523 3.670857 4.528478 4.498641 5.126647 3.614556 1.514327 2.572890 4.648644 4.547729 0.000000 4.728392 8.455598 2.997259 4.803975 5.372555 5.100932 6.194152 4.359717 2.536946 3.925706 5.342921 5.006535 1.529338 0.000000 1.766867 4.011659 3.037314 3.753819 4.574494 5.157020 6.675462 2.590241 3.915962 4.542384 3.244143 1.401815 5.120903 5.171855 0.000000 4.049231 4.015432 3.577566 2.729365 4.748328 5.791898 6.544206 2.536984 3.857415 3.724280 3.500993 1.398165 5.356872 5.966837 2.388246 0.000000 2.681776 2.719075 4.364112 4.862764 5.898829 6.520092 8.014802 3.873000 5.060220 5.661921 4.511133 2.443953 6.269737 6.206275 1.392677 2.776537 0.000000 4.545255 2.729408 4.761754 4.112190 6.034821 7.038397 7.902409 3.836961 5.015719 5.020472 4.700333 2.443010 6.467852 6.893532 2.780782 1.390580 2.422001 0.000000 5.743817 9.069347 3.682696 3.026319 1.344085 2.210540 1.326958 3.257188 4.281296 3.545395 2.514289 4.659283 4.901162 6.007547 5.634995 5.317122 6.921644 6.659852 0.000000 3.984136 1.761564 5.057283 4.983490 6.503750 7.330085 8.535347 4.338527 5.504659 5.839067 5.093331 2.801004 6.846125 6.978140 2.391931 2.387979 1.388466 1.388008 7.343068 0.000000 5.868352 10.195409 4.056409 4.489972 2.094901 1.320621 1.362928 4.273667 4.788774 4.604290 3.493020 5.724281 4.847407 5.626923 6.358748 6.717067 7.732786 8.032448 2.099868 8.457836 0.000000 4.192030 6.422760 2.076160 2.783280 4.688702 5.146209 5.923705 2.689233 1.096963 2.163200 4.165343 2.966090 2.162912 2.757866 3.621355 3.493195 4.546164 4.445693 5.208391 4.879351 5.830703 0.000000 5.791649 8.534658 2.779091 2.076017 3.312725 3.908863 3.492923 2.948121 2.176218 1.094292 3.686516 4.237104 2.687088 4.164491 5.376036 4.677607 6.583028 6.017941 3.025161 6.834200 3.944390 3.059616 0.000000 5.938661 7.543549 3.230709 2.071416 4.542731 5.342205 5.152392 3.158896 2.193810 1.090003 4.374329 3.868067 3.134271 4.469240 5.079283 3.857006 6.024789 5.023282 4.417240 5.980249 5.614728 2.407195 1.792520 0.000000 2.751237 6.676264 2.744395 3.354630 2.066452 2.570914 4.234414 2.182432 4.119983 4.315667 1.086326 2.770753 5.063977 5.469724 2.988290 3.930082 4.221530 4.941074 3.331400 5.039708 3.807926 4.611374 4.579795 5.255164 0.000000 4.112184 6.635578 3.335562 2.612813 2.077447 3.280078 3.977998 2.142893 4.338027 3.923281 1.089456 2.747169 5.529039 6.317855 3.578124 3.342562 4.648542 4.465117 2.735972 4.998786 4.142762 4.812124 4.183532 4.681261 1.771231 0.000000 5.351868 9.165806 2.632694 3.802122 4.039584 3.825064 4.289218 3.777764 2.130136 2.780091 4.491868 4.977425 1.095017 2.172120 5.603463 5.869076 6.863594 7.085689 4.296065 7.499230 3.961725 3.052929 2.474762 3.520411 4.928916 5.404087 0.000000 6.001105 8.923664 3.348448 4.120822 5.348724 5.412926 5.704564 4.367706 2.117878 2.791562 5.498668 5.227585 1.095207 2.166137 5.905263 5.822117 6.962726 6.892921 5.517689 7.384768 5.604252 2.509216 2.862278 2.993675 6.021744 6.285561 1.762136 0.000000 3.927855 8.199482 2.710488 4.836310 4.949891 4.540336 5.982082 4.097393 2.817644 4.241207 4.870246 4.719651 2.176812 1.093162 4.684013 5.859545 5.765932 6.769981 5.780671 6.708355 5.232146 3.116394 4.481376 4.961367 4.804372 5.902681 2.526749 3.079806 0.000000 4.762938 7.905629 3.398076 5.074792 6.058215 5.937671 7.063452 4.631484 2.794672 4.235323 5.799884 4.963177 2.175641 1.094438 5.022709 5.790561 5.863719 6.544821 6.731274 6.557939 6.564260 2.565933 4.697830 4.587406 5.909523 6.705131 3.083736 2.525035 1.769138 0.000000 5.664414 9.503169 3.980602 5.732217 6.100183 5.659843 6.641001 5.361455 3.482348 4.737414 6.246390 6.087497 2.173009 1.093101 6.236084 7.046235 7.261454 7.979122 6.649341 8.055162 6.016104 3.762327 4.799234 5.237976 6.359635 7.247892 2.519006 2.504265 1.767796 1.769392 0.000000 4.916360 4.865016 3.815811 2.308925 4.689470 5.854738 6.222303 2.700539 3.858697 3.313036 3.648122 2.137777 5.362411 6.217633 3.368683 1.080809 3.857339 2.135855 4.984209 3.366122 6.605638 3.616999 4.209721 3.273328 4.327367 3.363083 5.806679 5.692629 6.241303 6.113861 7.255695 0.000000 2.786116 2.860399 5.062365 5.840574 6.611589 7.081078 8.758585 4.742535 5.825183 6.579737 5.258919 3.420826 6.898115 6.617496 2.153593 3.857917 1.081384 3.402506 7.726741 2.153377 8.345379 5.302717 7.472596 6.985498 4.785330 5.461919 7.495117 7.635437 6.079472 6.233628 7.619711 4.938720 0.000000 5.627062 2.878891 5.662823 4.707203 6.825749 7.912640 8.575184 4.690294 5.756529 5.579671 5.545107 3.419893 7.215420 7.731031 3.862802 2.153315 3.403435 1.082025 7.306825 2.153902 8.833178 5.149498 6.572822 5.400176 5.882064 5.183159 7.853251 7.522213 7.700465 7.338817 8.801739 2.466532 4.298149 0.000000 6.206592 8.881384 4.114931 2.811708 2.129725 3.236384 2.152819 3.404547 4.534917 3.497471 2.835284 4.655219 5.345368 6.571376 5.792957 5.031927 6.979906 6.351363 1.077427 7.198545 3.156370 5.351369 3.072160 4.170987 3.804196 2.692825 4.872289 5.829996 6.447918 7.189256 7.273607 4.518923 7.872913 6.863660 0.000000 6.502816 11.100438 4.805989 5.475260 3.135286 2.099291 2.153947 5.215984 5.480157 5.432182 4.481519 6.653027 5.270992 5.902216 7.186383 7.706686 8.565364 9.010777 3.141420 9.371004 1.078772 6.537127 4.705803 6.431088 4.662320 5.178443 4.287846 6.005187 5.487745 6.916995 6.112734 7.628296 9.106791 9.839803 4.169350 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4599418 0.1523997 0.1463714 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= 970 RedAO= T EigKep= 1.05D-06 NBF= 970 NBsUse= 967 1.00D-06 EigRej= 4.83D-07 NBFU= 967 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= 1073 1073 1073 1073 1073 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.94215867895 -1778.00582144200 -0.063662763052 -1778.00575668908 0.000064752920 -1778.00627631437 -0.000519625289 -1778.00631014114 -0.000033826774 -1778.00631403234 -0.000003891198 -1778.00631445815 -0.000000425807 -1778.00631448946 -0.000000031310 -1778.00631449438 -0.000000004921 -1778.00631449487 -0.000000000495 -1778.00631449492 -0.000000000048 -1778.00631449481 0.000000000111 -1778.00631449 12 1.771904487650e+03 -8.204601950216e+03 2.645092834460e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244294130 LenY= 4243091818 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. PT33898.800S Fri Aug 27 22:52:03 2021 GINC-DEPAZ14 PAULAPLA 27-Aug-2021 0 Single Point etaconazole_RS CONF91 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1778.0063145 RMSD=6.005e-09 Dipole=0.1344262,-1.562182,1.3753823 Quadrupole=6.3033127,-10.8448874,4.5415747,11.8542687,1.705868,-4.6666092 PG=C01 [X(C14H15Cl2N3O2)] 0 0.6370124353 -0.0938303515 -2.5187076316 0 3.8444300711 -3.8524170364 -0.385962263 0 -1.4324920454 0.3967789505 -0.3155453206 0 -0.7221456691 0.507119303 1.8374238566 0 -0.6243896582 3.0092247144 0.4520766596 0 -1.3443254326 3.5525083631 -0.5700718412 0 -2.0387070535 4.380420378 1.4168010829 0 -0.2798273817 0.557971648 0.4798911241 0 -2.3655634148 -0.4006688075 0.4549869556 0 -2.1154649175 0.1299256019 1.8594090777 0 0.3406014816 1.945744451 0.2361911709 0 0.7571897579 -0.5486560826 0.2230161253 0 -3.7672346838 -0.2066589035 -0.0843324142 0 -3.9367511341 -0.7392702809 -1.5078718543 0 1.2127828802 -0.8995114199 -1.055428814 0 1.3005016612 -1.2466572947 1.3058237707 0 2.1532060709 -1.9076310169 -1.2525288865 0 2.243591733 -2.2554539579 1.1426616722 0 -1.0613183801 3.5066317027 1.6217967963 0 2.6559177192 -2.5749965584 -0.1435913746 0 -2.1701452544 4.3678082122 0.0602839389 0 -2.0630394417 -1.4528172407 0.385769786 0 -2.7213773312 1.0171612124 2.067152351 0 -2.2655456566 -0.6206377133 2.635448665 0 0.7204065277 2.0348185194 -0.7776715405 0 1.1656436802 2.072674476 0.9362683959 0 -4.0093843617 0.8603351401 -0.0401894459 0 -4.4542338354 -0.7218042226 0.5954726685 0 -3.2763637484 -0.2169372072 -2.2050513032 0 -3.7017558039 -1.8070670112 -1.556684898 0 -4.9649893644 -0.604156977 -1.8533290945 0 0.9694128734 -0.9938416377 2.3031266465 0 2.4829240554 -2.163356721 -2.2501664692 0 2.6431610871 -2.7801104446 2.0004838321 0 -0.6402900986 3.2201375677 2.5712730144 0 -2.884737115 4.9754096575 -0.4725658963