Gaussian 16 GINC-DEPAZ11 PAULAPLA Optimization etaconazole_RS CONF94 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:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.616,-.4477,2.2729;4.0139,-3.5445,-1.3366;-1.3873,.3202,-1.0041;-1.0927,.0193,1.1791;-.8472,2.7316,.4422;-1.068,3.0858,1.7107;-2.533,4.0992,.3451;-.4205,.3456,.0051;-2.4591,-.5404,-.6065;-2.0555,-.9526,.8124;.152,1.7608,.0862;.704,-.6454,-.3009;-3.7797,.2002,-.6835;-4.101,.7212,-2.0746;1.6423,-1.0482,.6486;.8396,-1.1605,-1.5863;2.6589,-1.9397,.3408;1.8463,-2.0495,-1.9233;-1.7337,3.3307,-.3535;2.7479,-2.435,-.948;-2.0797,3.9049,1.5982;-2.4842,-1.4095,-1.2718;-2.8796,-.9107,1.5242;-1.6294,-1.9607,.836;.5721,2.0251,-.8839;.956,1.8196,.816;-3.7841,1.0198,.0411;-4.561,-.4957,-.3663;-5.0693,1.2215,-2.0867;-3.3598,1.4401,-2.4233;-4.1427,-.0915,-2.8018;.1417,-.8622,-2.3553;3.3691,-2.2391,1.0987;1.9191,-2.4304,-2.932;-1.7409,3.2064,-1.424;-2.5073,4.3926,2.4599; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2615295/Gau-8237.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2615295/" chk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/water/CONF94/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 CONF94 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 1.7319 1.7276 1.3977 1.431 1.3916 1.4163 1.3353 1.4379 1.3334 1.3065 1.3105 1.3467 1.5288 1.5298 1.5317 1.5161 1.0948 1.0897 1.0947 1.0896 1.0874 1.3943 1.3914 1.5199 1.0939 1.0932 1.0899 1.0898 1.0914 1.3867 1.3847 1.0805 1.3836 1.0809 1.383 1.0807 1.0777 1.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 109.1697 105.709 121.9503 109.7396 128.1389 102.2729 101.8978 105.7122 108.3046 110.6252 110.6834 111.8382 109.5679 102.8146 110.1562 109.0102 114.0812 110.8164 109.6958 103.5554 108.5766 111.2069 113.2951 111.7389 108.3955 112.202 108.9369 108.1257 108.7668 111.2539 107.4204 123.0648 119.7515 117.1662 113.457 109.625 107.266 110.3972 109.4328 106.3737 110.809 112.0382 111.2635 107.3328 107.4858 107.6986 121.8876 116.2442 121.8636 122.2332 119.4945 118.2722 118.9509 120.2711 120.7778 118.7699 120.1632 121.0669 110.5376 123.0475 126.3788 119.1166 119.8737 121.0089 115.5419 121.4481 123.0078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -24.6917 -143.3464 96.5582 3.7203 125.6748 -113.9151 36.7123 153.7737 -83.7487 -33.458 -154.1344 86.6887 -176.4489 -0.8427 92.4796 -147.0301 -30.5845 -82.2601 38.2302 154.6759 1.1016 179.0398 176.3607 -5.701 0.3456 -179.1321 -0.8133 -178.6667 0.2826 179.7513 62.3241 -58.2646 -176.3916 -53.1295 -173.7183 68.1548 -176.9217 62.4895 -55.6374 -165.5875 15.9792 -48.0356 133.531 75.0765 -103.3569 17.9231 135.3487 -101.8606 -101.3341 16.0916 138.8822 134.2739 -108.3005 14.4902 59.3278 -64.5953 -179.6978 174.3418 50.4188 -64.6838 -60.6686 175.4083 60.3058 -0.25 -179.4381 178.2212 -0.9669 179.3288 -0.5937 0.8045 -179.118 178.4683 -61.6852 58.9427 -58.0301 61.8163 -177.5557 58.7208 178.5673 -60.8048 -178.7838 1.1274 0.4476 -179.6412 -0.1242 179.8675 179.7992 -0.2092 179.9288 0.2778 0.018 -179.6329 179.9159 -0.4357 -0.0757 179.5727 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2027.4633821622 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= 2.11D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.93D-07 NBFU= 565 Berny optimization. local minimum Step number 14 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00356 0.00441 0.00509 0.00705 0.00810 0.00968 0.01524 0.01752 0.02039 0.02205 0.02246 0.02260 0.02282 0.02301 0.02303 0.02311 0.02638 0.02669 0.02978 0.03582 0.03711 0.03870 0.04261 0.04908 0.04939 0.05057 0.05357 0.05594 0.05639 0.05720 0.05873 0.07574 0.07869 0.08491 0.09443 0.09854 0.10668 0.11209 0.11388 0.12329 0.12951 0.15481 0.15777 0.15970 0.15995 0.16001 0.16003 0.16006 0.16013 0.16069 0.17555 0.18724 0.19970 0.22051 0.22309 0.22424 0.23336 0.24356 0.24606 0.24858 0.25005 0.26433 0.26902 0.28668 0.29529 0.30269 0.30504 0.31666 0.32613 0.33664 0.34285 0.34349 0.34397 0.34506 0.34720 0.34837 0.34858 0.34920 0.34950 0.35285 0.35881 0.35913 0.36041 0.36195 0.36363 0.37736 0.38747 0.39754 0.40407 0.42888 0.44145 0.45902 0.46122 0.47952 0.48413 0.49250 0.51319 0.53375 0.54614 0.59275 0.60655 0.64298 -1.05224969e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 3.33864 3.32908 2.68101 2.75467 2.67162 2.71885 2.57533 2.74233 2.53949 2.49618 2.50641 2.57554 2.90678 2.91239 2.89188 2.87624 2.06509 2.05697 2.06798 2.05869 2.05364 2.64836 2.64200 2.88787 2.06979 2.07024 2.06596 2.06455 2.06898 2.63194 2.62779 2.04292 2.62396 2.04352 2.62325 2.04472 2.03632 2.03866 1.90993 1.84065 2.13722 1.91107 2.23154 1.79004 1.79054 1.84690 1.88752 1.92754 1.92709 1.94742 1.92508 1.78826 1.91886 1.87646 1.99218 1.94547 1.93397 1.79728 1.88351 1.92155 1.98258 1.95275 1.92092 1.96434 1.88660 1.89387 1.88462 1.93316 1.89980 2.16092 2.07915 2.04309 1.97385 1.89372 1.87235 1.93126 1.91872 1.87015 1.93526 1.94186 1.93504 1.88116 1.88406 1.88419 2.13565 2.01822 2.12931 2.13549 2.06792 2.07976 2.07062 2.10256 2.11000 2.06795 2.10518 2.11006 1.92757 2.14153 2.21387 2.07476 2.08855 2.11988 2.00540 2.12460 2.15312 -0.29418 -2.35923 1.81593 -0.10466 2.01977 -2.15654 0.59883 2.63735 -1.49834 -0.65240 -2.75395 1.43234 -3.07014 -0.01003 1.51382 -2.68957 -0.63191 -1.53044 0.54935 2.60701 0.01712 3.13742 3.07161 -0.09127 -0.00003 -3.12985 -0.01584 -3.13504 0.00986 3.13947 0.98515 -1.09581 3.10870 -1.02802 -3.10898 1.09554 3.09471 1.01375 -1.06492 -2.95790 0.19134 -0.90883 2.24042 1.23981 -1.89413 0.45429 2.48643 -1.60870 -1.61926 0.41288 2.60094 2.45639 -1.79467 0.39340 1.07219 -1.07742 -3.09243 3.07000 0.92040 -1.09462 -0.99966 3.13392 1.11891 -0.00157 3.14018 3.13252 -0.00891 -3.14149 -0.00575 0.00724 -3.14020 -3.13986 -1.04640 1.05073 -1.01117 1.08230 -3.10376 1.05113 -3.13860 -1.04147 -3.13669 0.00608 0.00475 -3.13566 -0.00143 3.13783 -3.13714 0.00213 -3.14096 0.00149 -0.00056 -3.14129 3.13935 -0.00311 0.00009 3.14082 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -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 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -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 0.00002 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 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 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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0.00001 -0.00001 -0.00004 -0.00002 0.00002 -0.00002 -0.00001 -0.00004 -0.00005 -0.00002 -0.00004 0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00000 0.00000 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 -0.00001 -0.00002 -0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00003 0.00004 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00004 -0.00001 0.00002 0.00000 -0.00000 0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00000 0.00003 0.00001 -0.00003 0.00005 -0.00001 0.00000 -0.00001 0.00004 -0.00008 0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00007 -0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00000 -0.00002 0.00002 0.00002 0.00001 -0.00004 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00010 -0.00012 -0.00013 0.00007 0.00006 0.00006 0.00007 0.00005 0.00010 -0.00003 -0.00006 -0.00002 -0.00009 -0.00007 -0.00009 -0.00007 -0.00017 -0.00011 -0.00010 -0.00019 0.00013 -0.00005 0.00015 -0.00003 -0.00002 0.00003 -0.00013 0.00006 0.00009 0.00005 -0.00004 -0.00005 0.00003 -0.00002 -0.00003 0.00005 -0.00005 -0.00007 0.00002 0.00009 0.00009 0.00005 0.00005 0.00011 0.00011 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00003 0.00002 -0.00003 0.00000 -0.00000 -0.00004 -0.00000 -0.00001 -0.00006 -0.00003 -0.00003 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00003 0.00001 0.00002 -0.00003 -0.00003 -0.00001 -0.00005 -0.00006 -0.00003 -0.00010 -0.00011 -0.00008 -0.00001 -0.00003 -0.00002 -0.00005 -0.00002 -0.00005 -0.00003 -0.00006 0.00001 0.00002 0.00003 0.00004 0.00001 0.00000 0.00005 0.00004 0.00002 0.00003 0.00003 -0.00005 -0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00002 0.00001 -0.00003 0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00005 -0.00003 0.00005 -0.00001 0.00005 0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00000 -0.00002 0.00004 -0.00003 0.00001 -0.00000 -0.00001 0.00000 -0.00002 0.00004 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00010 -0.00013 -0.00014 0.00011 0.00009 0.00010 0.00004 0.00001 0.00009 0.00003 0.00003 0.00004 -0.00010 -0.00009 -0.00007 -0.00009 -0.00014 -0.00009 -0.00011 -0.00015 0.00017 -0.00000 0.00019 0.00001 -0.00002 0.00005 -0.00017 0.00001 0.00012 0.00005 -0.00004 -0.00003 -0.00000 -0.00003 -0.00001 0.00001 -0.00008 -0.00006 -0.00004 0.00001 -0.00003 -0.00004 -0.00007 0.00005 0.00002 -0.00008 -0.00010 -0.00008 -0.00007 -0.00009 -0.00007 -0.00004 -0.00006 -0.00004 -0.00009 -0.00006 -0.00006 -0.00009 -0.00005 -0.00005 -0.00012 -0.00008 -0.00009 -0.00000 -0.00001 0.00003 0.00002 0.00003 0.00003 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00004 -0.00005 -0.00004 -0.00005 -0.00006 -0.00005 -0.00003 -0.00004 -0.00002 -0.00003 -0.00001 -0.00003 -0.00002 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00003 3.33866 3.32911 2.68104 2.75462 2.67161 2.71888 2.57532 2.74233 2.53948 2.49617 2.50641 2.57553 2.90680 2.91236 2.89189 2.87625 2.06509 2.05697 2.06798 2.05870 2.05364 2.64837 2.64200 2.88788 2.06979 2.07023 2.06596 2.06455 2.06898 2.63194 2.62779 2.04292 2.62396 2.04352 2.62324 2.04472 2.03632 2.03867 1.90993 1.84065 2.13722 1.91107 2.23155 1.79004 1.79053 1.84689 1.88748 1.92752 1.92714 1.94741 1.92512 1.78828 1.91885 1.87648 1.99216 1.94546 1.93397 1.79728 1.88349 1.92154 1.98259 1.95277 1.92092 1.96436 1.88659 1.89386 1.88460 1.93320 1.89977 2.16094 2.07915 2.04308 1.97385 1.89370 1.87238 1.93124 1.91872 1.87014 1.93527 1.94186 1.93504 1.88115 1.88405 1.88419 2.13566 2.01820 2.12932 2.13550 2.06791 2.07976 2.07061 2.10257 2.11001 2.06794 2.10517 2.11007 1.92757 2.14153 2.21385 2.07475 2.08854 2.11989 2.00541 2.12460 2.15312 -0.29428 -2.35936 1.81579 -0.10456 2.01986 -2.15644 0.59887 2.63736 -1.49825 -0.65238 -2.75392 1.43238 -3.07024 -0.01011 1.51375 -2.68966 -0.63205 -1.53053 0.54924 2.60685 0.01729 3.13742 3.07180 -0.09125 -0.00005 -3.12981 -0.01601 -3.13504 0.00998 3.13952 0.98510 -1.09584 3.10870 -1.02805 -3.10899 1.09555 3.09463 1.01369 -1.06496 -2.95790 0.19131 -0.90886 2.24035 1.23986 -1.89411 0.45421 2.48633 -1.60877 -1.61932 0.41279 2.60088 2.45634 -1.79473 0.39336 1.07209 -1.07747 -3.09249 3.06991 0.92035 -1.09467 -0.99978 3.13384 1.11882 -0.00157 3.14017 3.13255 -0.00889 -3.14146 -0.00572 0.00724 -3.14020 -3.13986 -1.04641 1.05073 -1.01121 1.08225 -3.10379 1.05107 -3.13866 -1.04152 -3.13672 0.00605 0.00473 -3.13569 -0.00145 3.13780 -3.13715 0.00210 -3.14096 0.00150 -0.00055 -3.14128 3.13936 -0.00310 0.00012 3.14084 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.000551 0.000134 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.495824e-09 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 1.7667 1.7617 1.4187 1.4577 1.4138 1.4388 1.3628 1.4512 1.3438 1.3209 1.3263 1.3629 1.5382 1.5412 1.5303 1.522 1.0928 1.0885 1.0943 1.0894 1.0867 1.4015 1.3981 1.5282 1.0953 1.0955 1.0933 1.0925 1.0949 1.3928 1.3906 1.0811 1.3885 1.0814 1.3882 1.082 1.0776 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 36 109.431 105.4614 122.454 109.4965 127.8578 102.5616 102.5905 105.8195 108.147 110.4401 110.4139 111.5791 110.2988 102.4598 109.9428 107.5131 114.1438 111.4673 110.8081 102.9768 107.917 110.0967 113.5936 111.8845 110.0605 112.5484 108.0945 108.5106 107.9808 110.7622 108.8506 123.8119 119.1265 117.0603 113.0933 108.5024 107.2775 110.6532 109.9343 107.1515 110.8825 111.2604 110.8693 107.7827 107.9486 107.9561 122.3638 115.6357 122.0004 122.3548 118.4829 119.1615 118.638 120.4676 120.8943 118.4847 120.6178 120.8973 110.4415 122.7003 126.8454 118.8752 119.6649 121.4599 114.9009 121.7308 123.3647 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -16.8555 -135.174 104.045 -5.9969 115.7245 -123.5609 34.3102 151.1092 -85.8485 -37.38 -157.7895 82.0671 -175.906 -0.5745 86.7355 -154.1009 -36.2061 -87.688 31.4756 149.3705 0.9808 179.7611 175.9905 -5.2292 -0.0015 -179.3274 -0.9074 -179.6248 0.5647 179.8782 56.4447 -62.7851 178.1156 -58.9013 -178.1312 62.7696 177.3137 58.0839 -61.0154 -169.4755 10.9629 -52.0719 128.3665 71.0361 -108.5255 26.0291 142.4618 -92.1715 -92.7765 23.6562 149.023 140.7405 -102.8267 22.54 61.4318 -61.7315 -177.1834 175.8983 52.735 -62.717 -57.2762 179.5605 64.1086 -0.09 179.9193 179.48 -0.5107 -179.9943 -0.3295 0.4148 -179.9205 -179.901 -59.9544 60.2022 -57.9355 62.0111 -177.8323 60.225 -179.8284 -59.6717 -179.7192 0.3485 0.2721 -179.6602 -0.0822 179.7845 -179.7447 0.122 -179.964 0.0854 -0.032 -179.9827 179.8717 -0.178 0.0054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0441515271 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 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4.224189 4.191609 5.064407 2.177099 1.092511 6.398115 5.088993 7.488800 6.388668 2.928961 7.463535 4.348074 3.140602 4.662847 4.989300 4.206226 5.254354 2.539054 3.078087 1.765885 0.000000 7.855022 9.360551 3.375511 5.008855 5.152440 5.842641 4.982804 4.737105 2.812392 4.261642 5.457663 5.676531 2.173977 1.094856 7.015877 5.500579 7.992003 6.680376 4.585465 7.826117 5.695926 2.609910 4.564451 4.834011 5.571819 6.487342 3.082759 2.509037 1.769645 1.769124 0.000000 4.914879 4.866565 2.306436 3.798851 4.663131 5.779538 6.200486 2.693084 3.171029 3.760856 3.652844 2.136571 4.459761 4.685653 3.367627 1.081065 3.857359 2.137147 4.993274 3.367015 6.538119 2.968110 4.832702 3.594403 3.375523 4.353486 4.942338 5.212133 5.762932 4.280998 4.619354 0.000000 2.784986 2.861308 5.841987 5.070158 6.634914 7.153875 8.811087 4.748589 6.488955 5.719151 5.254144 3.420412 7.873764 8.781137 2.153262 3.857677 1.081385 3.403008 7.743624 2.153924 8.426686 6.697721 6.503209 5.157524 5.398797 4.799426 7.882134 8.426890 9.762328 8.484447 9.006294 4.938739 0.000000 5.626971 2.879381 4.707921 5.651110 6.807994 7.882356 8.545289 4.688616 5.409432 5.628090 5.551154 3.420040 6.814129 7.077203 3.862817 2.153387 3.403681 1.082021 7.287772 2.154146 8.795885 5.017594 6.678412 5.058636 5.170634 5.921259 7.323516 7.436787 8.163851 6.700333 6.853012 2.468456 4.298874 0.000000 6.249761 8.837583 3.056065 4.376274 2.128786 3.235865 2.152774 3.553456 4.030807 4.950329 2.828238 4.719577 3.795463 3.464756 5.822322 5.073971 6.974188 6.351969 1.077576 7.181699 3.155634 4.727547 5.508371 5.767561 2.594407 3.754706 3.442983 4.860357 3.855824 2.530878 4.279565 4.585505 7.855158 6.854919 0.000000 6.648537 11.140127 5.360358 4.832846 3.134503 2.099429 2.153753 5.194294 5.516125 5.559390 4.483832 6.658721 4.756649 5.298836 7.255230 7.669185 8.637821 8.991770 3.140317 9.401322 1.078815 6.566556 5.367653 6.609504 5.179964 4.698765 3.676328 5.265012 5.133662 5.168321 6.384971 7.541236 9.212914 9.795750 4.168726 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 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0.1525634 0.1356369 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. 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= 2.21D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.63D-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 -1.14758961e+00 2.00149378e+00 -1.47780943e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 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 0.002020037 0.004339817 0.015136722 0.011186647 -0.009952096 -0.003516448 -0.001609551 0.007516217 -0.013562198 -0.001835630 0.003859209 0.015469777 0.006277661 -0.005305906 -0.009999029 0.006614230 -0.002272531 0.017927835 -0.011905418 0.009062576 -0.002110689 0.014291393 0.002445732 -0.004398321 -0.009340318 -0.007583303 0.000322160 -0.009670229 -0.011029362 0.002116140 0.008390041 0.000649717 -0.001682489 0.000422463 -0.000350209 -0.000961131 -0.003284066 0.000848957 0.001772504 -0.001125620 0.001543010 -0.003150791 0.000538285 -0.002275556 -0.005897377 -0.002603298 0.000706946 -0.004463218 0.003452847 -0.001888682 0.003160519 -0.000862460 -0.000919451 -0.004872260 0.001333889 -0.002227989 -0.016601501 -0.005495430 0.005036783 0.002071633 -0.009448416 0.009368072 0.012932986 0.001311342 0.000460240 -0.000508546 0.000069398 0.001369729 -0.000028922 0.002243083 0.000394077 -0.000431073 -0.001436259 -0.001226012 -0.001056311 -0.000833376 -0.001138894 0.000754251 0.002220420 0.001039884 0.000837547 -0.000788470 -0.001596276 0.000725612 -0.002286825 0.001088642 0.000214529 0.002298207 0.001323333 0.000237702 0.000308428 -0.002166162 -0.001337091 -0.001671582 0.000989864 0.000747335 0.000427044 -0.000178079 0.000391997 0.000608307 -0.000787273 -0.000840474 0.000444213 -0.001267493 0.000051494 -0.000260985 0.000122467 0.000547125 0.017927835 0.005538658 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1777.93906785097 -1777.93908269823 -0.000014847262 -1777.93908272155 -0.000000023320 -1777.93908293920 -0.000000217648 -1777.93908294860 -0.000000009403 -1777.93908295085 -0.000000002246 -1777.93908295124 -0.000000000396 -1777.93908295121 0.000000000035 -1777.93908295118 0.000000000029 -1777.93908295120 -0.000000000017 -1777.93908295 10 1.772220934297e+03 -8.213644206230e+03 2.649275830734e+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) PT105848.100S 2021-08-27T12:51:33.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.367341 0.370503 -0.022140 0.021243 0.233888 -0.154804 -0.231127 -0.020787 0.311185 -0.338992 -1.091481 0.244904 -0.394474 -0.586639 -0.463656 -0.351995 -0.210842 -0.899144 -0.064621 0.522836 -0.006324 0.187480 0.199471 0.192262 0.239579 0.235270 0.168099 0.162831 0.157461 0.149702 0.152213 0.172619 0.195617 0.185765 0.196663 0.170091 -0.00000 -101.56479 -101.56307 -19.14814 -19.14204 -14.40676 -14.34621 -14.31469 -10.30442 -10.25691 -10.25226 -10.24167 -10.22655 -10.22477 -10.22393 -10.22098 -10.20808 -10.20167 -10.19468 -10.19411 -10.16229 -10.15131 -9.47935 -9.47798 -7.24388 -7.24256 -7.23427 -7.23385 -7.23290 -7.23228 -1.11061 -1.08715 -1.01029 -0.91842 -0.91401 -0.88303 -0.85575 -0.83974 -0.81236 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2.24990 2.25186 2.27533 2.28035 2.28465 2.31093 2.31243 2.31692 2.32987 2.35134 2.36654 2.37298 2.38023 2.40233 2.40260 2.41135 2.43273 2.45216 2.47010 2.47219 2.50663 2.52252 2.52713 2.53252 2.54499 2.55540 2.56676 2.57311 2.58694 2.59931 2.60398 2.61743 2.62164 2.64222 2.64591 2.65799 2.66602 2.68231 2.68819 2.69804 2.71183 2.71826 2.72770 2.73675 2.74209 2.75778 2.77332 2.77807 2.79043 2.79384 2.80657 2.81342 2.82172 2.83104 2.84683 2.85131 2.86261 2.88314 2.88915 2.90508 2.90857 2.91270 2.94197 2.94858 2.96104 2.98191 2.98989 3.00367 3.01758 3.05868 3.06242 3.09857 3.10131 3.11398 3.12411 3.14117 3.16295 3.17438 3.19189 3.21116 3.22758 3.24097 3.24381 3.29141 3.32227 3.37497 3.40653 3.43845 3.44969 3.52533 3.52995 3.55865 3.57859 3.66666 3.67905 3.68519 3.79571 3.80780 3.81207 3.82677 3.83643 3.84428 3.85790 3.86034 3.89414 3.95416 4.00437 4.01135 4.04988 4.07411 4.10821 4.14141 4.16675 4.19621 4.22935 4.27841 4.30695 4.39037 4.46836 4.65116 4.81463 4.82847 5.10116 5.18911 5.30481 5.43533 5.43988 5.52162 5.56915 5.77064 9.76793 9.82168 23.48263 23.75397 23.83636 23.86950 23.88567 23.90864 23.91993 23.93696 23.94844 23.97400 24.00975 24.03761 24.06711 24.15496 25.82635 25.93304 26.10888 26.32923 26.58086 26.74533 35.49017 35.54333 35.67775 49.97568 50.01003 215.75858 215.82373 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.409445 0.380392 -0.022896 -0.008902 0.286352 -0.214592 -0.229812 -0.100024 0.338773 -0.333210 -1.028375 0.279207 -0.347211 -0.623005 -0.521542 -0.341647 -0.230666 -0.888883 -0.100241 0.502390 -0.011410 0.189384 0.202817 0.197545 0.238343 0.231154 0.166367 0.162865 0.159831 0.155924 0.152214 0.176472 0.199385 0.189019 0.206413 0.178123 -0.00000 -1.03816147e+00 1.91646002e+00 -7.84012280e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6387 4.8712 -0.1993 5.5435 -164.3744 -135.3835 -131.7339 5.7700 7.6336 5.4702 -20.5438 8.4471 12.0967 5.7700 7.6336 5.4702 -59.8840 27.3048 9.4198 -10.5807 -2.1550 60.4992 3.6667 14.6449 2.4025 8.4733 -8559.8856 -1946.7784 -840.1052 21.3622 279.0935 5.5351 -3.0332 21.4556 6.1314 -1562.8832 -1509.8392 -465.4255 -53.2454 37.6167 23.1471 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1777.939083 2.235E-9 7.188E-6 3.0822979,-6.5024921,3.4201942,14.4371306,-0.22894,-1.9331775 C01 [X(C14H15Cl2N3O2)] -0.1185563 -1.5200334 -1.5595473 0.000001757 -0.000008896 0.000006707 0.000007153 0.000002969 -0.000005447 -0.000013395 -0.000005324 0.000000303 0.000004359 -0.000001343 -0.000005714 -0.000000314 0.000009469 0.000000596 -0.000015743 -0.000001069 -0.000001651 0.000008115 0.000006375 0.000013779 0.000010332 -0.000006219 0.000012991 0.000023076 0.000005625 -0.000008039 -0.000010763 -0.000006767 -0.000012539 -0.000012751 0.000001628 0.000009016 -0.000014453 0.000006887 -0.000003177 -0.000003718 -0.000006709 -0.000001733 0.000004723 0.000001797 -0.000000196 0.000002498 -0.000006260 -0.000007464 0.000002880 0.000004895 0.000002802 0.000004148 -0.000000339 0.000005920 0.000011263 0.000002177 -0.000002665 -0.000006812 -0.000012801 0.000024702 -0.000009854 0.000011986 -0.000004180 0.000006716 -0.000017817 -0.000004662 0.000000532 0.000000998 -0.000006317 0.000000787 -0.000007059 -0.000004507 0.000001020 -0.000003321 -0.000005410 0.000002355 0.000002405 0.000005433 0.000000368 0.000004004 0.000000620 -0.000003196 -0.000005432 -0.000001883 -0.000000420 0.000001529 -0.000005431 0.000000002 0.000002322 -0.000002965 0.000000371 0.000005423 0.000000092 0.000002042 0.000004852 -0.000004619 0.000002923 0.000006929 -0.000004214 -0.000000504 0.000000091 -0.000002803 0.000002104 0.000008878 -0.000003466 -0.000001862 0.000005441 0.000007470 -0.000005742 -0.000007323 0.000008651 313.0746999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7777,-.4053,2.2866;4.1507,-3.5635,-1.3679;-1.3506,.2377,-1.0287;-1.0864,-.1108,1.188;-.9376,2.6693,.3739;-1.4045,2.9608,1.6206;-2.6133,4.0456,.0457;-.392,.2695,.0168;-2.5118,-.5313,-.5986;-2.0623,-1.0769,.7587;.1283,1.7113,.1459;.7715,-.6933,-.2903;-3.7362,.3704,-.5325;-4.1046,.981,-1.8842;1.7602,-1.0434,.6392;.8711,-1.2551,-1.5667;2.7951,-1.9195,.3213;1.8926,-2.1314,-1.9165;-1.6776,3.3138,-.5442;2.8449,-2.4538,-.9593;-2.4044,3.786,1.3672;-2.6606,-1.3355,-1.3234;-2.8568,-1.1035,1.5023;-1.5995,-2.0644,.6684;.6256,1.9742,-.7871;.8439,1.7912,.9598;-3.5502,1.1555,.2082;-4.5676,-.2367,-.1579;-4.9858,1.6219,-1.7951;-3.288,1.5895,-2.2797;-4.3287,.1992,-2.6172;.1212,-.9997,-2.3024;3.542,-2.1769,1.0598;1.9407,-2.5525,-2.912;-1.4894,3.2362,-1.6024;-2.9944,4.2222,2.1581; Gaussian 16 GINC-DEPAZ11 PAULAPLA Optimization etaconazole_RS CONF94 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:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7777,-.4053,2.2866;4.1507,-3.5635,-1.3679;-1.3506,.2377,-1.0287;-1.0864,-.1108,1.188;-.9376,2.6693,.3739;-1.4045,2.9608,1.6206;-2.6133,4.0456,.0457;-.392,.2696,.0168;-2.5118,-.5313,-.5986;-2.0623,-1.0769,.7587;.1283,1.7113,.1459;.7715,-.6933,-.2903;-3.7362,.3704,-.5325;-4.1046,.981,-1.8842;1.7602,-1.0434,.6392;.8711,-1.2551,-1.5667;2.7951,-1.9195,.3213;1.8926,-2.1314,-1.9165;-1.6776,3.3138,-.5442;2.8449,-2.4538,-.9593;-2.4044,3.786,1.3672;-2.6606,-1.3355,-1.3234;-2.8568,-1.1035,1.5023;-1.5995,-2.0644,.6684;.6256,1.9742,-.7871;.8439,1.7912,.9598;-3.5502,1.1555,.2082;-4.5676,-.2367,-.1579;-4.9858,1.6219,-1.7951;-3.288,1.5895,-2.2797;-4.3287,.1992,-2.6172;.1212,-.9997,-2.3024;3.542,-2.1769,1.0598;1.9407,-2.5525,-2.912;-1.4894,3.2362,-1.6024;-2.9944,4.2222,2.1581; Optimization etaconazole_RS CONF94 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/CONF94/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 1.7667 1.7617 1.4187 1.4577 1.4138 1.4388 1.3628 1.4512 1.3438 1.3209 1.3263 1.3629 1.5382 1.5412 1.5303 1.522 1.0928 1.0885 1.0943 1.0894 1.0867 1.4015 1.3981 1.5282 1.0953 1.0955 1.0933 1.0925 1.0949 1.3928 1.3906 1.0811 1.3885 1.0814 1.3882 1.082 1.0776 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 36 109.431 105.4614 122.454 109.4965 127.8578 102.5616 102.5905 105.8195 108.147 110.4401 110.4139 111.5791 110.2988 102.4598 109.9428 107.5131 114.1438 111.4673 110.8081 102.9768 107.917 110.0967 113.5936 111.8845 110.0605 112.5484 108.0945 108.5106 107.9808 110.7622 108.8506 123.8119 119.1265 117.0603 113.0933 108.5024 107.2775 110.6532 109.9343 107.1515 110.8825 111.2604 110.8693 107.7827 107.9486 107.9561 122.3638 115.6357 122.0004 122.3548 118.4829 119.1615 118.638 120.4676 120.8943 118.4847 120.6178 120.8973 110.4415 122.7003 126.8454 118.8752 119.6649 121.4599 114.9009 121.7308 123.3647 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -16.8555 -135.174 104.045 -5.9969 115.7245 -123.5609 34.3102 151.1092 -85.8485 -37.38 -157.7895 82.0671 -175.906 -0.5745 86.7355 -154.1009 -36.2061 -87.688 31.4756 149.3705 0.9808 179.7611 175.9905 -5.2292 -0.0015 -179.3274 -0.9074 -179.6248 0.5647 179.8782 56.4447 -62.7851 178.1156 -58.9013 -178.1312 62.7696 177.3137 58.0839 -61.0154 -169.4755 10.9629 -52.0719 128.3665 71.0361 -108.5255 26.0291 142.4618 -92.1715 -92.7765 23.6562 149.023 140.7405 -102.8267 22.54 61.4318 -61.7315 -177.1834 175.8983 52.735 -62.717 -57.2762 179.5605 64.1086 -0.09 179.9193 179.48 -0.5107 -179.9943 -0.3295 0.4148 -179.9205 -179.901 -59.9544 60.2022 -57.9355 62.0111 -177.8323 60.225 -179.8284 -59.6717 -179.7192 0.3485 0.2721 -179.6602 -0.0822 179.7845 -179.7447 0.122 -179.964 0.0854 -0.032 -179.9827 179.8717 -0.178 0.0054 179.9556 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00247 0.00330 0.00433 0.00601 0.00718 0.00865 0.00932 0.01218 0.01405 0.01686 0.01778 0.02059 0.02408 0.02457 0.02504 0.02712 0.03005 0.03566 0.03698 0.03725 0.03819 0.04038 0.04248 0.04434 0.04488 0.04514 0.05014 0.05397 0.05730 0.05934 0.06524 0.06816 0.07139 0.07307 0.08538 0.09190 0.09384 0.10396 0.10448 0.11041 0.11160 0.11199 0.11650 0.12001 0.12023 0.12141 0.12292 0.13512 0.13896 0.15018 0.15384 0.15667 0.16691 0.18123 0.18608 0.19110 0.19896 0.20398 0.21026 0.21563 0.22489 0.23375 0.24081 0.24916 0.25056 0.25288 0.25546 0.26403 0.28452 0.28616 0.29849 0.30743 0.31384 0.32489 0.32732 0.32986 0.33223 0.33427 0.33481 0.33885 0.34239 0.34511 0.34868 0.35272 0.36079 0.36220 0.36370 0.36524 0.37045 0.37285 0.37635 0.38097 0.39819 0.41872 0.42414 0.45290 0.46331 0.46863 0.49041 0.50231 0.52790 0.54916 Angle between quadratic step and forces= 70.38 degrees. 1 2 0.00017846 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 3.33864 3.32908 2.68101 2.75467 2.67162 2.71885 2.57533 2.74233 2.53949 2.49618 2.50641 2.57554 2.90678 2.91239 2.89188 2.87624 2.06509 2.05697 2.06798 2.05869 2.05364 2.64836 2.64200 2.88787 2.06979 2.07024 2.06596 2.06455 2.06898 2.63194 2.62779 2.04292 2.62396 2.04352 2.62325 2.04472 2.03632 2.03866 1.90993 1.84065 2.13722 1.91107 2.23154 1.79004 1.79054 1.84690 1.88752 1.92754 1.92709 1.94742 1.92508 1.78826 1.91886 1.87646 1.99218 1.94547 1.93397 1.79728 1.88351 1.92155 1.98258 1.95275 1.92092 1.96434 1.88660 1.89387 1.88462 1.93316 1.89980 2.16092 2.07915 2.04309 1.97385 1.89372 1.87235 1.93126 1.91872 1.87015 1.93526 1.94186 1.93504 1.88116 1.88406 1.88419 2.13565 2.01822 2.12931 2.13549 2.06792 2.07976 2.07062 2.10256 2.11000 2.06795 2.10518 2.11006 1.92757 2.14153 2.21387 2.07476 2.08855 2.11988 2.00540 2.12460 2.15312 -0.29418 -2.35923 1.81593 -0.10466 2.01977 -2.15654 0.59883 2.63735 -1.49834 -0.65240 -2.75395 1.43234 -3.07014 -0.01003 1.51382 -2.68957 -0.63191 -1.53044 0.54935 2.60701 0.01712 3.13742 3.07161 -0.09127 -0.00003 -3.12985 -0.01584 -3.13504 0.00986 3.13947 0.98515 -1.09581 3.10870 -1.02802 -3.10898 1.09554 3.09471 1.01375 -1.06492 -2.95790 0.19134 -0.90883 2.24042 1.23981 -1.89413 0.45429 2.48643 -1.60870 -1.61926 0.41288 2.60094 2.45639 -1.79467 0.39340 1.07219 -1.07742 -3.09243 3.07000 0.92040 -1.09462 -0.99966 3.13392 1.11891 -0.00157 3.14018 3.13252 -0.00891 -3.14149 -0.00575 0.00724 -3.14020 -3.13986 -1.04640 1.05073 -1.01117 1.08230 -3.10376 1.05113 -3.13860 -1.04147 -3.13669 0.00608 0.00475 -3.13566 -0.00143 3.13783 -3.13714 0.00213 -3.14096 0.00149 -0.00056 -3.14129 3.13935 -0.00311 0.00009 3.14082 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -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 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -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 0.00002 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 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 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 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0.00002 -0.00001 -0.00001 -0.00012 -0.00016 -0.00015 0.00011 0.00010 0.00010 0.00006 -0.00000 0.00010 0.00001 -0.00002 0.00002 -0.00009 -0.00005 -0.00015 -0.00020 -0.00028 -0.00020 -0.00025 -0.00033 0.00009 -0.00001 0.00013 0.00003 -0.00000 0.00002 -0.00008 0.00001 0.00005 0.00003 0.00014 0.00017 0.00023 0.00017 0.00020 0.00026 0.00009 0.00012 0.00018 0.00001 -0.00002 -0.00003 -0.00006 0.00010 0.00007 -0.00008 -0.00009 -0.00006 -0.00007 -0.00008 -0.00005 -0.00002 -0.00003 -0.00000 -0.00013 -0.00009 -0.00009 -0.00012 -0.00007 -0.00008 -0.00016 -0.00012 -0.00013 -0.00002 -0.00002 0.00001 0.00001 0.00004 0.00005 0.00001 0.00002 -0.00009 -0.00010 -0.00008 -0.00013 -0.00014 -0.00012 -0.00016 -0.00017 -0.00014 -0.00003 -0.00004 -0.00002 -0.00004 -0.00002 -0.00005 -0.00003 -0.00005 0.00001 0.00002 0.00003 0.00003 0.00001 0.00001 0.00003 0.00003 3.33867 3.32911 2.68106 2.75458 2.67159 2.71890 2.57532 2.74231 2.53946 2.49615 2.50640 2.57552 2.90678 2.91235 2.89187 2.87626 2.06510 2.05696 2.06798 2.05870 2.05364 2.64838 2.64199 2.88788 2.06979 2.07023 2.06596 2.06455 2.06898 2.63193 2.62779 2.04292 2.62396 2.04352 2.62323 2.04472 2.03632 2.03867 1.90993 1.84064 2.13722 1.91107 2.23156 1.79003 1.79052 1.84688 1.88744 1.92752 1.92716 1.94742 1.92512 1.78829 1.91886 1.87650 1.99217 1.94546 1.93395 1.79727 1.88349 1.92153 1.98262 1.95277 1.92091 1.96437 1.88659 1.89388 1.88457 1.93325 1.89973 2.16094 2.07916 2.04307 1.97385 1.89371 1.87239 1.93124 1.91872 1.87013 1.93527 1.94187 1.93505 1.88115 1.88404 1.88419 2.13566 2.01820 2.12933 2.13550 2.06792 2.07975 2.07060 2.10257 2.11001 2.06794 2.10516 2.11008 1.92758 2.14154 2.21384 2.07475 2.08854 2.11990 2.00542 2.12460 2.15311 -0.29431 -2.35939 1.81577 -0.10455 2.01988 -2.15644 0.59889 2.63735 -1.49823 -0.65239 -2.75396 1.43236 -3.07023 -0.01008 1.51367 -2.68977 -0.63220 -1.53064 0.54911 2.60668 0.01721 3.13742 3.07174 -0.09123 -0.00003 -3.12984 -0.01592 -3.13503 0.00991 3.13950 0.98529 -1.09564 3.10894 -1.02785 -3.10878 1.09580 3.09480 1.01387 -1.06474 -2.95789 0.19132 -0.90885 2.24036 1.23991 -1.89406 0.45422 2.48634 -1.60875 -1.61933 0.41280 2.60089 2.45636 -1.79470 0.39339 1.07205 -1.07751 -3.09253 3.06989 0.92032 -1.09469 -0.99982 3.13380 1.11878 -0.00159 3.14016 3.13253 -0.00890 -3.14145 -0.00570 0.00725 -3.14019 -3.13996 -1.04651 1.05065 -1.01129 1.08216 -3.10388 1.05097 -3.13876 -1.04161 -3.13672 0.00604 0.00472 -3.13570 -0.00146 3.13779 -3.13717 0.00208 -3.14095 0.00151 -0.00053 -3.14126 3.13937 -0.00310 0.00013 3.14085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.000657 0.000178 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.011784e-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 1.7667 1.7617 1.4187 1.4577 1.4138 1.4388 1.3628 1.4512 1.3438 1.3209 1.3263 1.3629 1.5382 1.5412 1.5303 1.522 1.0928 1.0885 1.0943 1.0894 1.0867 1.4015 1.3981 1.5282 1.0953 1.0955 1.0933 1.0925 1.0949 1.3928 1.3906 1.0811 1.3885 1.0814 1.3882 1.082 1.0776 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 36 109.431 105.4614 122.454 109.4965 127.8578 102.5616 102.5905 105.8195 108.147 110.4401 110.4139 111.5791 110.2988 102.4598 109.9428 107.5131 114.1438 111.4673 110.8081 102.9768 107.917 110.0967 113.5936 111.8845 110.0605 112.5484 108.0945 108.5106 107.9808 110.7622 108.8506 123.8119 119.1265 117.0603 113.0933 108.5024 107.2775 110.6532 109.9343 107.1515 110.8825 111.2604 110.8693 107.7827 107.9486 107.9561 122.3638 115.6357 122.0004 122.3548 118.4829 119.1615 118.638 120.4676 120.8943 118.4847 120.6178 120.8973 110.4415 122.7003 126.8454 118.8752 119.6649 121.4599 114.9009 121.7308 123.3647 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -16.8555 -135.174 104.045 -5.9969 115.7245 -123.5609 34.3102 151.1092 -85.8485 -37.38 -157.7895 82.0671 -175.906 -0.5745 86.7355 -154.1009 -36.2061 -87.688 31.4756 149.3705 0.9808 179.7611 175.9905 -5.2292 -0.0015 -179.3274 -0.9074 -179.6248 0.5647 179.8782 56.4447 -62.7851 178.1156 -58.9013 -178.1312 62.7696 177.3137 58.0839 -61.0154 -169.4755 10.9629 -52.0719 128.3665 71.0361 -108.5255 26.0291 142.4618 -92.1715 -92.7765 23.6562 149.023 140.7405 -102.8267 22.54 61.4318 -61.7315 -177.1834 175.8983 52.735 -62.717 -57.2762 179.5605 64.1086 -0.09 179.9193 179.48 -0.5107 -179.9943 -0.3295 0.4148 -179.9205 -179.901 -59.9544 60.2022 -57.9355 62.0111 -177.8323 60.225 -179.8284 -59.6717 -179.7192 0.3485 0.2721 -179.6602 -0.0822 179.7845 -179.7447 0.122 -179.964 0.0854 -0.032 -179.9827 179.8717 -0.178 0.0054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2014.2476193213 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 -0.0451850860 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.381562 0.000000 4.603366 6.695447 0.000000 3.081667 6.773578 2.259443 0.000000 4.525991 8.232438 2.837328 2.900701 0.000000 4.679849 9.075190 3.799603 3.118244 1.362808 0.000000 6.641828 10.278609 4.153191 4.573042 2.193189 2.262392 0.000000 3.211777 6.102992 1.418731 1.413762 2.486751 3.292471 4.381059 0.000000 5.171130 7.360449 1.457709 2.323944 3.697017 4.283231 4.623184 2.348127 0.000000 4.187060 7.021973 2.330101 1.438756 3.930246 4.180746 5.201153 2.270079 1.530314 0.000000 3.432697 6.804056 2.395465 2.425248 1.451178 2.466919 3.602176 1.538204 3.543176 3.598395 0.000000 2.781400 4.562734 2.432115 2.444714 3.830049 4.662551 5.833297 1.541171 3.301766 3.046019 2.527073 0.000000 6.241234 8.853135 2.440293 3.195881 3.733472 4.096728 3.886183 3.390517 1.522039 2.562007 4.146441 4.637868 0.000000 7.342938 9.437651 2.978051 4.442975 4.240181 4.847029 3.916666 4.231162 2.544920 3.923047 4.750992 5.396266 1.528196 0.000000 1.766734 4.011823 3.754961 3.045253 4.596957 5.197274 6.736268 2.596744 4.477089 3.824496 3.239513 1.401452 5.794999 6.697803 0.000000 4.048747 4.015530 2.730160 3.567863 4.736893 5.754242 6.545114 2.535231 3.592408 3.747560 3.504881 1.398087 4.993911 5.464250 2.387769 0.000000 2.681478 2.719199 4.864422 4.369008 5.915473 6.568290 8.056654 3.878454 5.562074 4.949309 4.508357 2.443884 6.973575 7.802706 1.392763 2.776298 0.000000 4.545159 2.729683 4.113268 4.753409 6.025116 7.022258 7.893567 3.836835 4.867885 4.889795 4.704459 2.443186 6.313322 6.756771 2.780802 1.390565 2.422186 0.000000 5.812442 9.052360 3.131139 3.883092 1.343841 2.210342 1.326337 3.351831 3.934976 4.596054 2.511066 4.703115 3.591906 3.623258 5.674797 5.330664 6.938399 6.654239 0.000000 3.983927 1.761675 4.985128 5.055294 6.506260 7.350665 8.546662 4.341364 5.702735 5.378545 5.094096 2.801087 7.174265 7.806970 2.391980 2.387867 1.388538 1.388163 7.341042 0.000000 5.991841 10.220847 4.409204 4.117579 2.094066 1.320921 1.362918 4.270664 4.745003 4.912708 3.494357 5.735655 4.129046 4.618478 6.418398 6.689477 7.789802 8.016330 2.098761 8.479584 0.000000 5.796242 7.166630 2.068298 3.207084 4.678440 5.357546 5.552732 3.085234 1.092798 2.181769 4.384036 3.641293 2.166226 2.786641 4.845665 3.540965 5.728061 4.660145 4.815523 5.629750 5.790902 0.000000 4.751950 7.962108 3.236258 2.053882 4.380702 4.317622 5.356739 3.188601 2.204567 1.088500 4.321331 4.067717 2.662059 4.167788 4.697292 4.831033 5.831291 5.941498 5.009143 6.355505 4.912234 2.842053 0.000000 4.095910 6.281619 2.870792 2.085561 4.788769 5.118333 6.224765 2.707344 2.188112 1.094327 4.184968 2.901802 3.454875 4.697368 3.511455 3.428431 4.410589 4.345182 5.513734 4.749067 5.946673 2.371642 1.788731 0.000000 4.054254 6.590129 2.641802 3.343553 2.067550 3.300286 3.933849 2.141842 4.019552 4.350104 1.089413 2.717247 4.654309 4.956296 3.525195 3.331101 4.593031 4.442520 2.675497 4.956026 4.135771 4.694744 5.180789 4.835201 0.000000 2.730714 6.710130 3.344142 2.719518 2.070817 2.619206 4.227401 2.175367 4.368499 4.088078 1.086739 2.782207 5.022304 5.764766 2.996112 3.957748 4.240727 4.975820 3.307353 5.070213 3.833646 5.222146 4.729540 4.573855 1.769991 0.000000 5.928093 9.168264 2.685189 2.938354 3.023981 3.139736 3.042506 3.285625 2.138766 2.738655 3.720749 4.726876 1.095284 2.171583 5.763696 5.339344 7.051985 6.703828 2.954817 7.435551 3.094447 3.056485 2.694207 3.792705 4.370112 4.503003 0.000000 6.802026 9.409669 3.366399 3.734499 4.680253 4.836595 4.711593 4.209810 2.123023 2.796891 5.093033 5.360262 1.095523 2.162672 6.428607 5.709773 7.567754 6.958241 4.594327 7.778425 4.815360 2.490488 2.536684 3.582341 5.679237 5.886132 1.762816 0.000000 8.155655 10.514125 3.964579 5.206407 4.710540 5.126898 3.858921 5.119970 3.491185 4.727772 5.470754 6.385185 2.172937 1.093258 7.650945 6.529314 8.806945 7.836691 3.920628 8.867342 4.620280 3.791427 4.778449 5.578932 5.712071 6.450082 2.508310 2.511917 0.000000 7.105787 9.095021 2.673192 4.445627 3.705696 4.543214 3.448973 3.924626 2.815410 4.224189 4.191609 5.064407 2.177099 1.092511 6.398115 5.088993 7.488800 6.388668 2.928961 7.463535 4.348074 3.140602 4.662847 4.989300 4.206226 5.254354 2.539054 3.078087 1.765885 0.000000 7.855022 9.360551 3.375511 5.008855 5.152440 5.842641 4.982804 4.737105 2.812392 4.261642 5.457663 5.676531 2.173977 1.094856 7.015877 5.500579 7.992003 6.680376 4.585465 7.826117 5.695926 2.609910 4.564451 4.834011 5.571819 6.487342 3.082759 2.509037 1.769645 1.769124 0.000000 4.914879 4.866565 2.306436 3.798851 4.663131 5.779538 6.200486 2.693084 3.171029 3.760856 3.652844 2.136571 4.459761 4.685653 3.367627 1.081065 3.857359 2.137147 4.993274 3.367015 6.538119 2.968110 4.832702 3.594403 3.375523 4.353486 4.942338 5.212133 5.762932 4.280998 4.619354 0.000000 2.784986 2.861308 5.841987 5.070158 6.634914 7.153875 8.811087 4.748589 6.488955 5.719151 5.254144 3.420412 7.873764 8.781137 2.153262 3.857677 1.081385 3.403008 7.743624 2.153924 8.426686 6.697721 6.503209 5.157524 5.398797 4.799426 7.882134 8.426890 9.762328 8.484447 9.006294 4.938739 0.000000 5.626971 2.879381 4.707921 5.651110 6.807994 7.882356 8.545289 4.688616 5.409432 5.628090 5.551154 3.420040 6.814129 7.077203 3.862817 2.153387 3.403681 1.082021 7.287772 2.154146 8.795885 5.017594 6.678412 5.058636 5.170634 5.921259 7.323516 7.436787 8.163851 6.700333 6.853012 2.468456 4.298874 0.000000 6.249761 8.837583 3.056065 4.376274 2.128786 3.235865 2.152774 3.553456 4.030807 4.950329 2.828238 4.719577 3.795463 3.464756 5.822322 5.073971 6.974188 6.351969 1.077576 7.181699 3.155634 4.727547 5.508371 5.767561 2.594407 3.754706 3.442983 4.860357 3.855824 2.530878 4.279565 4.585505 7.855158 6.854919 0.000000 6.648537 11.140127 5.360358 4.832846 3.134503 2.099429 2.153753 5.194294 5.516125 5.559390 4.483832 6.658721 4.756649 5.298836 7.255230 7.669185 8.637821 8.991770 3.140317 9.401322 1.078815 6.566556 5.367653 6.609504 5.179964 4.698765 3.676328 5.265012 5.133662 5.168321 6.384971 7.541236 9.212914 9.795750 4.168726 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:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4623,-2.4328,1.0127;-5.6391,.5722,-.5639;1.0151,1.2394,-.2397;.7939,-.3595,1.3413;2.4062,-1.1313,-.9432;3.0631,-1.957,-.0807;4.5348,-.7123,-1.2652;.4069,-.0145,.026;1.4354,1.8502,1.0154;.8672,.8855,2.0586;.9585,-1.0376,-.9814;-1.1251,.0919,-.1046;2.9515,1.9797,1.0476;3.5009,2.8702,-.0662;-2.014,-.913,.3005;-1.6818,1.2455,-.6649;-3.3935,-.7762,.1662;-3.0541,1.4124,-.8146;3.2987,-.394,-1.6257;-3.8951,.3921,-.392;4.3304,-1.6665,-.3138;.9605,2.8324,1.0784;1.5195,.7391,2.9176;-.1306,1.1867,2.392;.6665,-.7167,-1.9807;.5439,-2.0246,-.7943;3.3873,.9764,.9905;3.222,2.3943,2.0249;4.5907,2.9365,-.0103;3.2406,2.4776,-1.052;3.0968,3.8848,.0105;-1.0169,2.035,-.9865;-4.0571,-1.5653,.4921;-3.4549,2.3187,-1.249;3.0085,.3294,-2.3698;5.1321,-2.1638,.2095; 0.5151815 0.1525634 0.1356369 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= 2.21D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.63D-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= 580 580 580 580 580 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93908295138 -1777.93908295 1 1.772220934133e+03 -8.213644203693e+03 2.649275828361e+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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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. 11128 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 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= 2.44D+02 6.48D+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= 4.38D+01 8.61D-01. 108 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 3.12D-01 4.46D-02. 108 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 1.90D-03 3.21D-03. 108 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 5.91D-06 2.65D-04. 99 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 1.42D-08 1.18D-05. 46 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 2.15D-11 3.45D-07. 3 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 2.42D-14 1.41D-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 297.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 361.007 -6.915 291.805 10.729 -40.404 239.324 368.770 -6.417 316.256 10.962 -51.004 255.148 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT79278.700S 2021-08-27T13:46:43.000 -101.56479 -101.56307 -19.14814 -19.14204 -14.40676 -14.34621 -14.31469 -10.30442 -10.25691 -10.25226 -10.24167 -10.22655 -10.22477 -10.22393 -10.22098 -10.20808 -10.20167 -10.19468 -10.19411 -10.16229 -10.15131 -9.47935 -9.47798 -7.24388 -7.24256 -7.23427 -7.23385 -7.23290 -7.23228 -1.11061 -1.08715 -1.01029 -0.91842 -0.91401 -0.88303 -0.85575 -0.83974 -0.81236 -0.76949 -0.75909 -0.74264 -0.71846 -0.65197 -0.64961 -0.63338 -0.62856 -0.60682 -0.59906 -0.58718 -0.54983 -0.53757 -0.51447 -0.50477 -0.49800 -0.48149 -0.47731 -0.47220 -0.46076 -0.44798 -0.44436 -0.44087 -0.42865 -0.42288 -0.41870 -0.41079 -0.40611 -0.39637 -0.38460 -0.37702 -0.37205 -0.36245 -0.35737 -0.34449 -0.33860 -0.33647 -0.33147 -0.32945 -0.32340 -0.30433 -0.29718 -0.28905 -0.27979 -0.27450 -0.27047 -0.25965 -0.04025 -0.03710 -0.01269 -0.00772 0.00388 0.01222 0.01614 0.01954 0.02388 0.02821 0.03363 0.03460 0.03995 0.04251 0.04506 0.05020 0.05515 0.05761 0.05909 0.06932 0.07135 0.07326 0.07802 0.08054 0.08346 0.08575 0.08857 0.09615 0.10126 0.10337 0.10567 0.10781 0.10971 0.11866 0.12086 0.12449 0.12481 0.12735 0.13047 0.13285 0.13533 0.14476 0.14620 0.14912 0.14993 0.15483 0.15746 0.16176 0.16624 0.17114 0.17797 0.17956 0.18143 0.18387 0.18430 0.18851 0.19002 0.19522 0.19631 0.19934 0.20234 0.20336 0.20685 0.21146 0.21502 0.21652 0.21810 0.22120 0.22285 0.22504 0.22680 0.23226 0.23524 0.23640 0.23808 0.24097 0.24548 0.24740 0.24974 0.25520 0.25680 0.26177 0.26259 0.26556 0.27130 0.27372 0.27681 0.27912 0.28242 0.28941 0.29317 0.29655 0.29817 0.30368 0.30655 0.30773 0.31562 0.32133 0.32558 0.32741 0.33482 0.33779 0.34644 0.35030 0.35467 0.36192 0.36643 0.36854 0.37765 0.38526 0.39626 0.40008 0.41295 0.41419 0.42022 0.42664 0.43081 0.43499 0.44046 0.44710 0.45009 0.45526 0.46178 0.46747 0.46979 0.47840 0.49101 0.49159 0.49716 0.49976 0.50899 0.51938 0.53181 0.53836 0.55076 0.55533 0.56227 0.56806 0.57800 0.58615 0.59141 0.59752 0.59921 0.60622 0.61157 0.61906 0.62230 0.63319 0.63899 0.63976 0.64980 0.65532 0.65923 0.66068 0.67427 0.67976 0.68269 0.68809 0.69114 0.69398 0.70042 0.70624 0.71402 0.71782 0.72163 0.72916 0.73125 0.73749 0.74843 0.75643 0.76183 0.76593 0.76720 0.77539 0.78408 0.79228 0.80441 0.81444 0.81876 0.83335 0.83832 0.84561 0.85116 0.85696 0.86040 0.86099 0.86944 0.87668 0.88499 0.89380 0.89505 0.90360 0.90961 0.91445 0.92294 0.93062 0.93267 0.93895 0.94553 0.95325 0.95796 0.96941 0.97447 0.98802 0.99434 1.00304 1.00927 1.01500 1.02835 1.03707 1.04701 1.05067 1.07359 1.07690 1.08368 1.09728 1.10808 1.11420 1.13564 1.14025 1.16019 1.17000 1.19203 1.19666 1.20197 1.21307 1.22687 1.23112 1.24914 1.25213 1.26345 1.26582 1.28001 1.30139 1.30830 1.32226 1.32769 1.32943 1.34461 1.35948 1.37154 1.39376 1.40598 1.41858 1.42445 1.43414 1.44613 1.48177 1.48563 1.49627 1.50672 1.51471 1.53007 1.53326 1.54494 1.56061 1.56667 1.57017 1.57542 1.59595 1.60323 1.61036 1.61687 1.62098 1.62861 1.63378 1.65940 1.66950 1.67502 1.68716 1.69045 1.69708 1.69880 1.70490 1.70828 1.71348 1.73466 1.74371 1.75717 1.75826 1.76757 1.77929 1.77969 1.78665 1.79738 1.81131 1.82122 1.82975 1.84333 1.85453 1.86603 1.87790 1.88363 1.89903 1.90324 1.90758 1.92273 1.93196 1.94547 1.94784 1.95389 1.97598 1.98601 1.99348 2.00213 2.01546 2.03481 2.04450 2.05841 2.07287 2.08325 2.09431 2.11841 2.12461 2.13671 2.16147 2.19847 2.20218 2.21490 2.21935 2.23236 2.24990 2.25186 2.27533 2.28035 2.28465 2.31093 2.31243 2.31692 2.32987 2.35134 2.36654 2.37298 2.38023 2.40233 2.40260 2.41135 2.43273 2.45216 2.47010 2.47219 2.50663 2.52252 2.52713 2.53252 2.54499 2.55540 2.56676 2.57311 2.58694 2.59931 2.60398 2.61743 2.62164 2.64222 2.64591 2.65799 2.66602 2.68231 2.68819 2.69804 2.71183 2.71826 2.72770 2.73675 2.74209 2.75778 2.77332 2.77807 2.79043 2.79384 2.80657 2.81342 2.82172 2.83104 2.84683 2.85131 2.86261 2.88314 2.88915 2.90508 2.90857 2.91270 2.94197 2.94858 2.96104 2.98191 2.98989 3.00367 3.01758 3.05868 3.06242 3.09857 3.10131 3.11398 3.12411 3.14117 3.16295 3.17438 3.19189 3.21116 3.22758 3.24097 3.24381 3.29141 3.32227 3.37497 3.40653 3.43845 3.44969 3.52533 3.52995 3.55865 3.57859 3.66666 3.67905 3.68519 3.79571 3.80780 3.81207 3.82677 3.83643 3.84428 3.85790 3.86034 3.89414 3.95416 4.00437 4.01135 4.04988 4.07411 4.10821 4.14141 4.16675 4.19621 4.22935 4.27841 4.30695 4.39037 4.46836 4.65116 4.81463 4.82847 5.10116 5.18911 5.30481 5.43533 5.43988 5.52162 5.56915 5.77064 9.76793 9.82168 23.48263 23.75397 23.83636 23.86950 23.88567 23.90864 23.91993 23.93696 23.94844 23.97400 24.00975 24.03761 24.06711 24.15496 25.82635 25.93304 26.10888 26.32923 26.58086 26.74533 35.49017 35.54333 35.67775 49.97568 50.01003 215.75858 215.82373 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.409445 0.380392 -0.022896 -0.008902 0.286352 -0.214592 -0.229812 -0.100024 0.338773 -0.333210 -1.028375 0.279207 -0.347211 -0.623005 -0.521542 -0.341647 -0.230666 -0.888883 -0.100241 0.502390 -0.011410 0.189384 0.202817 0.197545 0.238343 0.231154 0.166367 0.162865 0.159831 0.155924 0.152214 0.176472 0.199385 0.189019 0.206413 0.178123 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl O O N N N C C C C C C C C C C C C C C 0.409445 0.380392 -0.022896 -0.008902 0.286352 -0.214592 -0.229812 -0.100024 0.528156 0.067152 -0.558878 0.279207 -0.017978 -0.155034 -0.521542 -0.165175 -0.031281 -0.699865 0.106171 0.502390 0.166713 0.00000 -1.03816166e+00 1.91646008e+00 -7.84012093e-02 3.61006540e+02 -6.91527300e+00 2.91804557e+02 1.07291512e+01 -4.04038992e+01 2.39323562e+02 -4.9546 -4.5631 -0.0025 -0.0024 -0.0019 9.5221 29.3901 42.5300 52.4678 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 29.3589 42.4733 52.4076 60.9452 89.0762 104.5057 113.7952 141.7047 152.4755 169.2691 178.2635 188.4242 214.6686 249.3025 271.5858 281.7982 303.8920 326.3676 376.8335 385.5966 400.3543 411.1167 453.8878 461.2196 507.5032 541.6325 575.7790 640.8873 670.6748 676.8413 689.9649 710.2249 742.2560 749.1473 791.2821 793.0404 825.6639 842.7857 848.1109 883.4382 884.6217 886.2712 909.9169 911.2914 945.9434 982.1561 985.8168 990.4669 1009.8057 1021.9273 1033.6004 1068.9579 1071.9569 1080.2659 1112.7827 1115.1441 1126.9063 1161.5438 1171.3630 1200.6959 1208.0694 1229.3938 1241.7868 1255.3616 1280.2551 1285.7357 1290.8724 1306.7730 1312.2436 1336.9310 1350.1148 1377.5127 1393.9423 1400.5083 1404.7350 1405.7628 1408.5964 1463.3024 1470.4857 1481.4597 1483.9655 1488.3258 1493.3524 1504.4018 1538.6437 1590.8718 1616.8511 3023.4303 3026.8071 3038.4414 3055.5490 3070.7955 3085.7709 3099.3757 3106.5294 3134.5754 3173.3619 3205.8177 3213.2953 3219.4553 3262.1498 3277.7510 9.1237 6.5846 5.1297 4.4783 4.7201 4.6944 4.8869 3.7776 5.5387 6.6502 6.1069 2.5290 3.5046 1.6822 5.2774 5.0620 6.1277 4.1417 6.0916 2.0735 9.6972 2.6284 3.3169 3.7465 7.5418 4.4996 4.4174 4.3290 5.0220 4.3831 3.7986 5.5889 3.8725 2.9867 6.5627 2.4036 4.0805 1.6230 1.6441 2.0087 1.4555 1.5288 1.4192 6.9005 3.5875 1.8506 2.2840 2.7208 1.7384 5.1592 4.7889 2.9105 2.9561 2.9043 2.1719 2.1533 2.0763 1.5115 2.0367 2.6940 2.4571 4.0388 1.8891 1.2977 1.4796 1.9395 1.3535 5.8922 1.5074 2.6143 1.3382 1.5052 2.1428 1.3665 1.2814 2.4394 1.5557 1.2197 1.0736 1.0530 2.7336 2.5264 1.0764 1.0934 3.4645 7.6938 6.5650 1.0396 1.0581 1.0689 1.0928 1.0933 1.1013 1.1015 1.0639 1.1010 1.1037 1.0902 1.0937 1.0942 1.0952 1.0987 0.0046 0.0070 0.0083 0.0098 0.0221 0.0302 0.0373 0.0447 0.0759 0.1123 0.1143 0.0529 0.0952 0.0616 0.2293 0.2368 0.3334 0.2599 0.5097 0.1816 0.9158 0.2617 0.4026 0.4696 1.1445 0.7777 0.8628 1.0476 1.3309 1.1830 1.0654 1.6610 1.2570 0.9876 2.4210 0.8907 1.6390 0.6792 0.6968 0.9237 0.6711 0.7075 0.6923 3.3763 1.8914 1.0518 1.3078 1.5726 1.0444 3.1745 3.0143 1.9595 2.0014 1.9969 1.5846 1.5777 1.5535 1.2016 1.6465 2.2883 2.1128 3.5965 1.7163 1.2049 1.4289 1.8891 1.3288 5.9282 1.5294 2.7531 1.4372 1.6828 2.4531 1.5792 1.4898 2.8403 1.8186 1.5388 1.3678 1.3616 3.5467 3.2972 1.4144 1.4580 4.8324 11.4726 10.1118 5.5989 5.7112 5.8145 6.0113 6.0743 6.1787 6.2342 6.0490 6.3740 6.5484 6.6017 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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 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/water/CONF94/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 CONF94 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 2014.2476193213 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 -0.0451850860 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.381562 0.000000 4.603366 6.695447 0.000000 3.081667 6.773578 2.259443 0.000000 4.525991 8.232438 2.837328 2.900701 0.000000 4.679849 9.075190 3.799603 3.118244 1.362808 0.000000 6.641828 10.278609 4.153191 4.573042 2.193189 2.262392 0.000000 3.211777 6.102992 1.418731 1.413762 2.486751 3.292471 4.381059 0.000000 5.171130 7.360449 1.457709 2.323944 3.697017 4.283231 4.623184 2.348127 0.000000 4.187060 7.021973 2.330101 1.438756 3.930246 4.180746 5.201153 2.270079 1.530314 0.000000 3.432697 6.804056 2.395465 2.425248 1.451178 2.466919 3.602176 1.538204 3.543176 3.598395 0.000000 2.781400 4.562734 2.432115 2.444714 3.830049 4.662551 5.833297 1.541171 3.301766 3.046019 2.527073 0.000000 6.241234 8.853135 2.440293 3.195881 3.733472 4.096728 3.886183 3.390517 1.522039 2.562007 4.146441 4.637868 0.000000 7.342938 9.437651 2.978051 4.442975 4.240181 4.847029 3.916666 4.231162 2.544920 3.923047 4.750992 5.396266 1.528196 0.000000 1.766734 4.011823 3.754961 3.045253 4.596957 5.197274 6.736268 2.596744 4.477089 3.824496 3.239513 1.401452 5.794999 6.697803 0.000000 4.048747 4.015530 2.730160 3.567863 4.736893 5.754242 6.545114 2.535231 3.592408 3.747560 3.504881 1.398087 4.993911 5.464250 2.387769 0.000000 2.681478 2.719199 4.864422 4.369008 5.915473 6.568290 8.056654 3.878454 5.562074 4.949309 4.508357 2.443884 6.973575 7.802706 1.392763 2.776298 0.000000 4.545159 2.729683 4.113268 4.753409 6.025116 7.022258 7.893567 3.836835 4.867885 4.889795 4.704459 2.443186 6.313322 6.756771 2.780802 1.390565 2.422186 0.000000 5.812442 9.052360 3.131139 3.883092 1.343841 2.210342 1.326337 3.351831 3.934976 4.596054 2.511066 4.703115 3.591906 3.623258 5.674797 5.330664 6.938399 6.654239 0.000000 3.983927 1.761675 4.985128 5.055294 6.506260 7.350665 8.546662 4.341364 5.702735 5.378545 5.094096 2.801087 7.174265 7.806970 2.391980 2.387867 1.388538 1.388163 7.341042 0.000000 5.991841 10.220847 4.409204 4.117579 2.094066 1.320921 1.362918 4.270664 4.745003 4.912708 3.494357 5.735655 4.129046 4.618478 6.418398 6.689477 7.789802 8.016330 2.098761 8.479584 0.000000 5.796242 7.166630 2.068298 3.207084 4.678440 5.357546 5.552732 3.085234 1.092798 2.181769 4.384036 3.641293 2.166226 2.786641 4.845665 3.540965 5.728061 4.660145 4.815523 5.629750 5.790902 0.000000 4.751950 7.962108 3.236258 2.053882 4.380702 4.317622 5.356739 3.188601 2.204567 1.088500 4.321331 4.067717 2.662059 4.167788 4.697292 4.831033 5.831291 5.941498 5.009143 6.355505 4.912234 2.842053 0.000000 4.095910 6.281619 2.870792 2.085561 4.788769 5.118333 6.224765 2.707344 2.188112 1.094327 4.184968 2.901802 3.454875 4.697368 3.511455 3.428431 4.410589 4.345182 5.513734 4.749067 5.946673 2.371642 1.788731 0.000000 4.054254 6.590129 2.641802 3.343553 2.067550 3.300286 3.933849 2.141842 4.019552 4.350104 1.089413 2.717247 4.654309 4.956296 3.525195 3.331101 4.593031 4.442520 2.675497 4.956026 4.135771 4.694744 5.180789 4.835201 0.000000 2.730714 6.710130 3.344142 2.719518 2.070817 2.619206 4.227401 2.175367 4.368499 4.088078 1.086739 2.782207 5.022304 5.764766 2.996112 3.957748 4.240727 4.975820 3.307353 5.070213 3.833646 5.222146 4.729540 4.573855 1.769991 0.000000 5.928093 9.168264 2.685189 2.938354 3.023981 3.139736 3.042506 3.285625 2.138766 2.738655 3.720749 4.726876 1.095284 2.171583 5.763696 5.339344 7.051985 6.703828 2.954817 7.435551 3.094447 3.056485 2.694207 3.792705 4.370112 4.503003 0.000000 6.802026 9.409669 3.366399 3.734499 4.680253 4.836595 4.711593 4.209810 2.123023 2.796891 5.093033 5.360262 1.095523 2.162672 6.428607 5.709773 7.567754 6.958241 4.594327 7.778425 4.815360 2.490488 2.536684 3.582341 5.679237 5.886132 1.762816 0.000000 8.155655 10.514125 3.964579 5.206407 4.710540 5.126898 3.858921 5.119970 3.491185 4.727772 5.470754 6.385185 2.172937 1.093258 7.650945 6.529314 8.806945 7.836691 3.920628 8.867342 4.620280 3.791427 4.778449 5.578932 5.712071 6.450082 2.508310 2.511917 0.000000 7.105787 9.095021 2.673192 4.445627 3.705696 4.543214 3.448973 3.924626 2.815410 4.224189 4.191609 5.064407 2.177099 1.092511 6.398115 5.088993 7.488800 6.388668 2.928961 7.463535 4.348074 3.140602 4.662847 4.989300 4.206226 5.254354 2.539054 3.078087 1.765885 0.000000 7.855022 9.360551 3.375511 5.008855 5.152440 5.842641 4.982804 4.737105 2.812392 4.261642 5.457663 5.676531 2.173977 1.094856 7.015877 5.500579 7.992003 6.680376 4.585465 7.826117 5.695926 2.609910 4.564451 4.834011 5.571819 6.487342 3.082759 2.509037 1.769645 1.769124 0.000000 4.914879 4.866565 2.306436 3.798851 4.663131 5.779538 6.200486 2.693084 3.171029 3.760856 3.652844 2.136571 4.459761 4.685653 3.367627 1.081065 3.857359 2.137147 4.993274 3.367015 6.538119 2.968110 4.832702 3.594403 3.375523 4.353486 4.942338 5.212133 5.762932 4.280998 4.619354 0.000000 2.784986 2.861308 5.841987 5.070158 6.634914 7.153875 8.811087 4.748589 6.488955 5.719151 5.254144 3.420412 7.873764 8.781137 2.153262 3.857677 1.081385 3.403008 7.743624 2.153924 8.426686 6.697721 6.503209 5.157524 5.398797 4.799426 7.882134 8.426890 9.762328 8.484447 9.006294 4.938739 0.000000 5.626971 2.879381 4.707921 5.651110 6.807994 7.882356 8.545289 4.688616 5.409432 5.628090 5.551154 3.420040 6.814129 7.077203 3.862817 2.153387 3.403681 1.082021 7.287772 2.154146 8.795885 5.017594 6.678412 5.058636 5.170634 5.921259 7.323516 7.436787 8.163851 6.700333 6.853012 2.468456 4.298874 0.000000 6.249761 8.837583 3.056065 4.376274 2.128786 3.235865 2.152774 3.553456 4.030807 4.950329 2.828238 4.719577 3.795463 3.464756 5.822322 5.073971 6.974188 6.351969 1.077576 7.181699 3.155634 4.727547 5.508371 5.767561 2.594407 3.754706 3.442983 4.860357 3.855824 2.530878 4.279565 4.585505 7.855158 6.854919 0.000000 6.648537 11.140127 5.360358 4.832846 3.134503 2.099429 2.153753 5.194294 5.516125 5.559390 4.483832 6.658721 4.756649 5.298836 7.255230 7.669185 8.637821 8.991770 3.140317 9.401322 1.078815 6.566556 5.367653 6.609504 5.179964 4.698765 3.676328 5.265012 5.133662 5.168321 6.384971 7.541236 9.212914 9.795750 4.168726 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:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4623,-2.4328,1.0127;-5.6391,.5722,-.5639;1.0151,1.2394,-.2397;.7939,-.3595,1.3413;2.4062,-1.1313,-.9432;3.0631,-1.957,-.0807;4.5348,-.7123,-1.2652;.4069,-.0145,.026;1.4354,1.8502,1.0154;.8672,.8855,2.0586;.9585,-1.0376,-.9814;-1.1251,.0919,-.1046;2.9515,1.9797,1.0476;3.5009,2.8702,-.0662;-2.014,-.913,.3005;-1.6818,1.2455,-.6649;-3.3935,-.7762,.1662;-3.0541,1.4124,-.8146;3.2987,-.394,-1.6257;-3.8951,.3921,-.392;4.3304,-1.6665,-.3138;.9605,2.8324,1.0784;1.5195,.7391,2.9176;-.1306,1.1867,2.392;.6665,-.7167,-1.9807;.5439,-2.0246,-.7943;3.3873,.9764,.9905;3.222,2.3943,2.0249;4.5907,2.9365,-.0103;3.2406,2.4776,-1.052;3.0968,3.8848,.0105;-1.0169,2.035,-.9865;-4.0571,-1.5653,.4921;-3.4549,2.3187,-1.249;3.0085,.3294,-2.3698;5.1321,-2.1638,.2095; 0.5151815 0.1525634 0.1356369 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= 2.21D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.63D-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 -1777.93908295133 -1777.93908295 1 1.772220934324e+03 -8.213644204232e+03 2.649275828709e+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. PT837.500S 2021-08-27T13:47:23.000 -101.56479 -101.56307 -19.14814 -19.14204 -14.40676 -14.34621 -14.31469 -10.30442 -10.25691 -10.25226 -10.24167 -10.22655 -10.22477 -10.22393 -10.22098 -10.20808 -10.20167 -10.19468 -10.19411 -10.16229 -10.15131 -9.47935 -9.47798 -7.24388 -7.24256 -7.23427 -7.23385 -7.23290 -7.23228 -1.11061 -1.08715 -1.01029 -0.91842 -0.91401 -0.88303 -0.85575 -0.83974 -0.81236 -0.76949 -0.75909 -0.74264 -0.71846 -0.65197 -0.64961 -0.63338 -0.62856 -0.60682 -0.59906 -0.58718 -0.54983 -0.53757 -0.51447 -0.50477 -0.49800 -0.48149 -0.47731 -0.47220 -0.46076 -0.44798 -0.44436 -0.44087 -0.42865 -0.42288 -0.41870 -0.41079 -0.40611 -0.39637 -0.38460 -0.37702 -0.37205 -0.36245 -0.35737 -0.34449 -0.33860 -0.33647 -0.33147 -0.32945 -0.32340 -0.30433 -0.29718 -0.28905 -0.27979 -0.27450 -0.27047 -0.25965 -0.04025 -0.03710 -0.01269 -0.00772 0.00388 0.01222 0.01614 0.01954 0.02388 0.02821 0.03363 0.03460 0.03995 0.04251 0.04506 0.05020 0.05515 0.05761 0.05909 0.06932 0.07135 0.07326 0.07802 0.08054 0.08346 0.08575 0.08857 0.09615 0.10126 0.10337 0.10567 0.10781 0.10971 0.11866 0.12086 0.12449 0.12481 0.12735 0.13047 0.13285 0.13533 0.14476 0.14620 0.14912 0.14993 0.15483 0.15746 0.16176 0.16624 0.17114 0.17797 0.17956 0.18143 0.18387 0.18430 0.18851 0.19002 0.19522 0.19631 0.19934 0.20234 0.20336 0.20685 0.21146 0.21502 0.21652 0.21810 0.22120 0.22285 0.22504 0.22680 0.23226 0.23524 0.23640 0.23808 0.24097 0.24548 0.24740 0.24974 0.25520 0.25680 0.26177 0.26259 0.26556 0.27130 0.27372 0.27681 0.27912 0.28242 0.28941 0.29317 0.29655 0.29817 0.30368 0.30655 0.30773 0.31562 0.32133 0.32558 0.32741 0.33482 0.33779 0.34644 0.35030 0.35467 0.36192 0.36643 0.36854 0.37765 0.38526 0.39626 0.40008 0.41295 0.41419 0.42022 0.42664 0.43081 0.43499 0.44046 0.44710 0.45009 0.45526 0.46178 0.46747 0.46979 0.47840 0.49101 0.49159 0.49716 0.49976 0.50899 0.51938 0.53181 0.53836 0.55076 0.55533 0.56227 0.56806 0.57800 0.58615 0.59141 0.59752 0.59921 0.60622 0.61157 0.61906 0.62230 0.63319 0.63899 0.63976 0.64980 0.65532 0.65923 0.66068 0.67427 0.67976 0.68269 0.68809 0.69114 0.69398 0.70042 0.70624 0.71402 0.71782 0.72163 0.72916 0.73125 0.73749 0.74843 0.75643 0.76183 0.76593 0.76720 0.77539 0.78408 0.79228 0.80441 0.81444 0.81876 0.83335 0.83832 0.84561 0.85116 0.85696 0.86040 0.86099 0.86944 0.87668 0.88499 0.89380 0.89505 0.90360 0.90961 0.91445 0.92294 0.93062 0.93267 0.93895 0.94553 0.95325 0.95796 0.96941 0.97447 0.98802 0.99434 1.00304 1.00927 1.01500 1.02835 1.03707 1.04701 1.05067 1.07359 1.07690 1.08368 1.09728 1.10808 1.11420 1.13564 1.14025 1.16019 1.17000 1.19203 1.19666 1.20197 1.21307 1.22687 1.23112 1.24914 1.25213 1.26345 1.26582 1.28001 1.30139 1.30830 1.32226 1.32769 1.32943 1.34461 1.35948 1.37154 1.39376 1.40598 1.41858 1.42445 1.43414 1.44613 1.48177 1.48563 1.49627 1.50672 1.51471 1.53007 1.53326 1.54494 1.56061 1.56667 1.57017 1.57542 1.59595 1.60323 1.61036 1.61687 1.62098 1.62861 1.63378 1.65940 1.66950 1.67502 1.68716 1.69045 1.69708 1.69880 1.70490 1.70828 1.71348 1.73466 1.74371 1.75717 1.75826 1.76757 1.77929 1.77969 1.78665 1.79738 1.81131 1.82122 1.82975 1.84333 1.85453 1.86603 1.87790 1.88363 1.89903 1.90324 1.90758 1.92273 1.93196 1.94547 1.94784 1.95389 1.97598 1.98601 1.99348 2.00213 2.01546 2.03481 2.04450 2.05841 2.07287 2.08325 2.09431 2.11841 2.12461 2.13671 2.16147 2.19847 2.20218 2.21490 2.21935 2.23236 2.24990 2.25186 2.27533 2.28035 2.28465 2.31093 2.31243 2.31692 2.32987 2.35134 2.36654 2.37298 2.38023 2.40233 2.40260 2.41135 2.43273 2.45216 2.47010 2.47219 2.50663 2.52252 2.52713 2.53252 2.54499 2.55540 2.56676 2.57311 2.58694 2.59931 2.60398 2.61743 2.62164 2.64222 2.64591 2.65799 2.66602 2.68231 2.68819 2.69804 2.71183 2.71826 2.72770 2.73675 2.74209 2.75778 2.77332 2.77807 2.79043 2.79384 2.80657 2.81342 2.82172 2.83104 2.84683 2.85131 2.86261 2.88314 2.88915 2.90508 2.90857 2.91270 2.94197 2.94858 2.96104 2.98191 2.98989 3.00367 3.01758 3.05868 3.06242 3.09857 3.10131 3.11398 3.12411 3.14117 3.16295 3.17438 3.19189 3.21116 3.22758 3.24097 3.24381 3.29141 3.32227 3.37497 3.40653 3.43845 3.44969 3.52533 3.52995 3.55865 3.57859 3.66666 3.67905 3.68519 3.79571 3.80780 3.81207 3.82677 3.83643 3.84428 3.85790 3.86034 3.89414 3.95416 4.00437 4.01135 4.04988 4.07411 4.10821 4.14141 4.16675 4.19621 4.22935 4.27841 4.30695 4.39037 4.46836 4.65116 4.81463 4.82847 5.10116 5.18911 5.30481 5.43533 5.43988 5.52162 5.56915 5.77064 9.76793 9.82168 23.48263 23.75397 23.83636 23.86950 23.88567 23.90864 23.91993 23.93696 23.94844 23.97400 24.00975 24.03761 24.06711 24.15496 25.82635 25.93304 26.10888 26.32923 26.58086 26.74533 35.49017 35.54333 35.67775 49.97568 50.01003 215.75858 215.82373 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.409445 0.380392 -0.022896 -0.008902 0.286352 -0.214592 -0.229812 -0.100024 0.338772 -0.333210 -1.028375 0.279207 -0.347211 -0.623005 -0.521542 -0.341647 -0.230666 -0.888883 -0.100241 0.502390 -0.011410 0.189384 0.202817 0.197545 0.238343 0.231154 0.166367 0.162865 0.159831 0.155924 0.152214 0.176472 0.199385 0.189019 0.206413 0.178123 -0.00000 -2.6387 4.8712 -0.1993 5.5435 -164.3744 -135.3835 -131.7339 5.7700 7.6336 5.4702 -20.5438 8.4471 12.0967 5.7700 7.6336 5.4702 -59.8840 27.3048 9.4198 -10.5807 -2.1550 60.4992 3.6667 14.6449 2.4025 8.4733 -8559.8856 -1946.7784 -840.1052 21.3622 279.0935 5.5351 -3.0332 21.4556 6.1314 -1562.8832 -1509.8392 -465.4255 -53.2454 37.6167 23.1471 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ11 PAULAPLA 2021-08-27T00:00:00.000 0 Wavefunction etaconazole_RSCONF94 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.939083 RMSD=1.763e-09 Dipole=-0.1185564,-1.5200333,-1.5595472 Quadrupole=3.0822977,-6.5024922,3.4201945,14.4371314,-0.2289398,-1.933178 PG=C01 [X(C14H15Cl2N3O2)] 0 1.7777120734 -0.405303686 2.2866420635 0 4.1507457697 -3.5635286497 -1.3678807205 0 -1.3505914474 0.2376867382 -1.0286648307 0 -1.0863842594 -0.1108397753 1.1880463214 0 -0.9375991769 2.6692860232 0.3739013945 0 -1.4045076687 2.9608287472 1.6205949477 0 -2.6133222711 4.0456165257 0.0456598425 0 -0.3920247672 0.2695495232 0.0167685852 0 -2.5118492957 -0.5313391671 -0.5985547942 0 -2.0623264479 -1.0768777576 0.7587142143 0 0.1283196284 1.7113006059 0.145871234 0 0.7715063451 -0.6933070706 -0.2903310158 0 -3.7362292571 0.3704024027 -0.5325294411 0 -4.1045805397 0.9809507317 -1.884169899 0 1.7601556991 -1.0433580445 0.6392417256 0 0.8710861352 -1.2551119486 -1.5666950229 0 2.7950697209 -1.9195305322 0.3213372285 0 1.8926261014 -2.1313511162 -1.9164547207 0 -1.6775669537 3.3137951536 -0.5442291893 0 2.8449222528 -2.453846858 -0.959310809 0 -2.4043790159 3.7859855072 1.3672041389 0 -2.6605985089 -1.3354799269 -1.3234264373 0 -2.8567690775 -1.1035052889 1.5023429732 0 -1.5994563509 -2.0643728482 0.6684017195 0 0.6256226088 1.9741595226 -0.7870889585 0 0.8439322357 1.7911515624 0.9598271342 0 -3.5501550212 1.1554992182 0.2081773025 0 -4.5676312568 -0.2367133385 -0.1578938535 0 -4.9857553007 1.6218974502 -1.7951064943 0 -3.2879846416 1.5894515712 -2.2797431289 0 -4.3287046863 0.1991899906 -2.6171959272 0 0.1212403083 -0.9996826432 -2.3023503057 0 3.5419642532 -2.1768607032 1.0597975498 0 1.9406542596 -2.5525388021 -2.9119762144 0 -1.489430876 3.2361977853 -1.6024135264 0 -2.9943979727 4.2221665219 2.1580673182 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:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7777,-.4053,2.2866;4.1507,-3.5635,-1.3679;-1.3506,.2377,-1.0287;-1.0864,-.1108,1.188;-.9376,2.6693,.3739;-1.4045,2.9608,1.6206;-2.6133,4.0456,.0457;-.392,.2696,.0168;-2.5118,-.5313,-.5986;-2.0623,-1.0769,.7587;.1283,1.7113,.1459;.7715,-.6933,-.2903;-3.7362,.3704,-.5325;-4.1046,.981,-1.8842;1.7602,-1.0434,.6392;.8711,-1.2551,-1.5667;2.7951,-1.9195,.3213;1.8926,-2.1314,-1.9165;-1.6776,3.3138,-.5442;2.8449,-2.4538,-.9593;-2.4044,3.786,1.3672;-2.6606,-1.3355,-1.3234;-2.8568,-1.1035,1.5023;-1.5995,-2.0644,.6684;.6256,1.9742,-.7871;.8439,1.7912,.9598;-3.5502,1.1555,.2082;-4.5676,-.2367,-.1579;-4.9858,1.6219,-1.7951;-3.288,1.5895,-2.2797;-4.3287,.1992,-2.6172;.1212,-.9997,-2.3024;3.542,-2.1769,1.0598;1.9407,-2.5525,-2.912;-1.4894,3.2362,-1.6024;-2.9944,4.2222,2.1581; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/water/CONF94/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 CONF94 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 2014.2476193213 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 -0.0451850860 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.381562 0.000000 4.603366 6.695447 0.000000 3.081667 6.773578 2.259443 0.000000 4.525991 8.232438 2.837328 2.900701 0.000000 4.679849 9.075190 3.799603 3.118244 1.362808 0.000000 6.641828 10.278609 4.153191 4.573042 2.193189 2.262392 0.000000 3.211777 6.102992 1.418731 1.413762 2.486751 3.292471 4.381059 0.000000 5.171130 7.360449 1.457709 2.323944 3.697017 4.283231 4.623184 2.348127 0.000000 4.187060 7.021973 2.330101 1.438756 3.930246 4.180746 5.201153 2.270079 1.530314 0.000000 3.432697 6.804056 2.395465 2.425248 1.451178 2.466919 3.602176 1.538204 3.543176 3.598395 0.000000 2.781400 4.562734 2.432115 2.444714 3.830049 4.662551 5.833297 1.541171 3.301766 3.046019 2.527073 0.000000 6.241234 8.853135 2.440293 3.195881 3.733472 4.096728 3.886183 3.390517 1.522039 2.562007 4.146441 4.637868 0.000000 7.342938 9.437651 2.978051 4.442975 4.240181 4.847029 3.916666 4.231162 2.544920 3.923047 4.750992 5.396266 1.528196 0.000000 1.766734 4.011823 3.754961 3.045253 4.596957 5.197274 6.736268 2.596744 4.477089 3.824496 3.239513 1.401452 5.794999 6.697803 0.000000 4.048747 4.015530 2.730160 3.567863 4.736893 5.754242 6.545114 2.535231 3.592408 3.747560 3.504881 1.398087 4.993911 5.464250 2.387769 0.000000 2.681478 2.719199 4.864422 4.369008 5.915473 6.568290 8.056654 3.878454 5.562074 4.949309 4.508357 2.443884 6.973575 7.802706 1.392763 2.776298 0.000000 4.545159 2.729683 4.113268 4.753409 6.025116 7.022258 7.893567 3.836835 4.867885 4.889795 4.704459 2.443186 6.313322 6.756771 2.780802 1.390565 2.422186 0.000000 5.812442 9.052360 3.131139 3.883092 1.343841 2.210342 1.326337 3.351831 3.934976 4.596054 2.511066 4.703115 3.591906 3.623258 5.674797 5.330664 6.938399 6.654239 0.000000 3.983927 1.761675 4.985128 5.055294 6.506260 7.350665 8.546662 4.341364 5.702735 5.378545 5.094096 2.801087 7.174265 7.806970 2.391980 2.387867 1.388538 1.388163 7.341042 0.000000 5.991841 10.220847 4.409204 4.117579 2.094066 1.320921 1.362918 4.270664 4.745003 4.912708 3.494357 5.735655 4.129046 4.618478 6.418398 6.689477 7.789802 8.016330 2.098761 8.479584 0.000000 5.796242 7.166630 2.068298 3.207084 4.678440 5.357546 5.552732 3.085234 1.092798 2.181769 4.384036 3.641293 2.166226 2.786641 4.845665 3.540965 5.728061 4.660145 4.815523 5.629750 5.790902 0.000000 4.751950 7.962108 3.236258 2.053882 4.380702 4.317622 5.356739 3.188601 2.204567 1.088500 4.321331 4.067717 2.662059 4.167788 4.697292 4.831033 5.831291 5.941498 5.009143 6.355505 4.912234 2.842053 0.000000 4.095910 6.281619 2.870792 2.085561 4.788769 5.118333 6.224765 2.707344 2.188112 1.094327 4.184968 2.901802 3.454875 4.697368 3.511455 3.428431 4.410589 4.345182 5.513734 4.749067 5.946673 2.371642 1.788731 0.000000 4.054254 6.590129 2.641802 3.343553 2.067550 3.300286 3.933849 2.141842 4.019552 4.350104 1.089413 2.717247 4.654309 4.956296 3.525195 3.331101 4.593031 4.442520 2.675497 4.956026 4.135771 4.694744 5.180789 4.835201 0.000000 2.730714 6.710130 3.344142 2.719518 2.070817 2.619206 4.227401 2.175367 4.368499 4.088078 1.086739 2.782207 5.022304 5.764766 2.996112 3.957748 4.240727 4.975820 3.307353 5.070213 3.833646 5.222146 4.729540 4.573855 1.769991 0.000000 5.928093 9.168264 2.685189 2.938354 3.023981 3.139736 3.042506 3.285625 2.138766 2.738655 3.720749 4.726876 1.095284 2.171583 5.763696 5.339344 7.051985 6.703828 2.954817 7.435551 3.094447 3.056485 2.694207 3.792705 4.370112 4.503003 0.000000 6.802026 9.409669 3.366399 3.734499 4.680253 4.836595 4.711593 4.209810 2.123023 2.796891 5.093033 5.360262 1.095523 2.162672 6.428607 5.709773 7.567754 6.958241 4.594327 7.778425 4.815360 2.490488 2.536684 3.582341 5.679237 5.886132 1.762816 0.000000 8.155655 10.514125 3.964579 5.206407 4.710540 5.126898 3.858921 5.119970 3.491185 4.727772 5.470754 6.385185 2.172937 1.093258 7.650945 6.529314 8.806945 7.836691 3.920628 8.867342 4.620280 3.791427 4.778449 5.578932 5.712071 6.450082 2.508310 2.511917 0.000000 7.105787 9.095021 2.673192 4.445627 3.705696 4.543214 3.448973 3.924626 2.815410 4.224189 4.191609 5.064407 2.177099 1.092511 6.398115 5.088993 7.488800 6.388668 2.928961 7.463535 4.348074 3.140602 4.662847 4.989300 4.206226 5.254354 2.539054 3.078087 1.765885 0.000000 7.855022 9.360551 3.375511 5.008855 5.152440 5.842641 4.982804 4.737105 2.812392 4.261642 5.457663 5.676531 2.173977 1.094856 7.015877 5.500579 7.992003 6.680376 4.585465 7.826117 5.695926 2.609910 4.564451 4.834011 5.571819 6.487342 3.082759 2.509037 1.769645 1.769124 0.000000 4.914879 4.866565 2.306436 3.798851 4.663131 5.779538 6.200486 2.693084 3.171029 3.760856 3.652844 2.136571 4.459761 4.685653 3.367627 1.081065 3.857359 2.137147 4.993274 3.367015 6.538119 2.968110 4.832702 3.594403 3.375523 4.353486 4.942338 5.212133 5.762932 4.280998 4.619354 0.000000 2.784986 2.861308 5.841987 5.070158 6.634914 7.153875 8.811087 4.748589 6.488955 5.719151 5.254144 3.420412 7.873764 8.781137 2.153262 3.857677 1.081385 3.403008 7.743624 2.153924 8.426686 6.697721 6.503209 5.157524 5.398797 4.799426 7.882134 8.426890 9.762328 8.484447 9.006294 4.938739 0.000000 5.626971 2.879381 4.707921 5.651110 6.807994 7.882356 8.545289 4.688616 5.409432 5.628090 5.551154 3.420040 6.814129 7.077203 3.862817 2.153387 3.403681 1.082021 7.287772 2.154146 8.795885 5.017594 6.678412 5.058636 5.170634 5.921259 7.323516 7.436787 8.163851 6.700333 6.853012 2.468456 4.298874 0.000000 6.249761 8.837583 3.056065 4.376274 2.128786 3.235865 2.152774 3.553456 4.030807 4.950329 2.828238 4.719577 3.795463 3.464756 5.822322 5.073971 6.974188 6.351969 1.077576 7.181699 3.155634 4.727547 5.508371 5.767561 2.594407 3.754706 3.442983 4.860357 3.855824 2.530878 4.279565 4.585505 7.855158 6.854919 0.000000 6.648537 11.140127 5.360358 4.832846 3.134503 2.099429 2.153753 5.194294 5.516125 5.559390 4.483832 6.658721 4.756649 5.298836 7.255230 7.669185 8.637821 8.991770 3.140317 9.401322 1.078815 6.566556 5.367653 6.609504 5.179964 4.698765 3.676328 5.265012 5.133662 5.168321 6.384971 7.541236 9.212914 9.795750 4.168726 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:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4623,-2.4328,1.0127;-5.6391,.5722,-.5639;1.0151,1.2394,-.2397;.7939,-.3595,1.3413;2.4062,-1.1313,-.9432;3.0631,-1.957,-.0807;4.5348,-.7123,-1.2652;.4069,-.0145,.026;1.4354,1.8502,1.0154;.8672,.8855,2.0586;.9585,-1.0376,-.9814;-1.1251,.0919,-.1046;2.9515,1.9797,1.0476;3.5009,2.8702,-.0662;-2.014,-.913,.3005;-1.6818,1.2455,-.6649;-3.3935,-.7762,.1662;-3.0541,1.4124,-.8146;3.2987,-.394,-1.6257;-3.8951,.3921,-.392;4.3304,-1.6665,-.3138;.9605,2.8324,1.0784;1.5195,.7391,2.9176;-.1306,1.1867,2.392;.6665,-.7167,-1.9807;.5439,-2.0246,-.7943;3.3873,.9764,.9905;3.222,2.3943,2.0249;4.5907,2.9365,-.0103;3.2406,2.4776,-1.052;3.0968,3.8848,.0105;-1.0169,2.035,-.9865;-4.0571,-1.5653,.4921;-3.4549,2.3187,-1.249;3.0085,.3294,-2.3698;5.1321,-2.1638,.2095; 0.5151815 0.1525634 0.1356369 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= 2.21D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.63D-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 -1777.93908295133 -1777.93908295 1 1.772220934324e+03 -8.213644204232e+03 2.649275828709e+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 5.0247 246.75 0.0029 0.000 84 86 -0.42312 85 86 0.15510 85 87 0.52536 -1777.75442851 2 Singlet-A 5.5048 225.23 0.1669 0.000 84 86 0.11366 84 87 0.27727 85 86 0.60798 85 87 -0.14273 3 Singlet-A 5.6623 218.96 0.0043 0.000 81 86 0.23527 82 86 0.46254 83 86 -0.45016 84 87 0.11718 4 Singlet-A 5.7523 215.54 0.0001 0.000 81 86 -0.16746 82 86 0.49607 82 87 0.12784 83 86 0.44087 5 Singlet-A 5.7744 214.71 0.0008 0.000 85 88 0.53537 85 89 0.43474 6 Singlet-A 5.7841 214.35 0.0174 0.000 81 87 0.20216 82 86 -0.10461 82 87 0.47239 83 87 -0.43951 7 Singlet-A 5.8941 210.35 0.0026 0.000 81 87 -0.14190 82 87 0.48164 83 87 0.47565 84 87 0.10026 8 Singlet-A 6.0236 205.83 0.4199 0.000 81 86 0.41996 83 86 0.13754 84 86 0.35952 84 87 -0.18056 84 88 -0.13237 85 87 0.27166 9 Singlet-A 6.0338 205.48 0.0314 0.000 81 86 0.13080 84 87 -0.16724 84 88 0.49273 84 89 0.40262 10 Singlet-A 6.0849 203.76 0.1886 0.000 81 86 -0.16214 81 87 0.23678 84 86 0.29897 84 87 0.40111 84 88 0.10721 84 89 0.15043 85 86 -0.18068 85 87 0.24296 PT33466.900S 2021-08-27T14:10:46.000 -101.56479 -101.56307 -19.14814 -19.14204 -14.40676 -14.34621 -14.31469 -10.30442 -10.25691 -10.25226 -10.24167 -10.22655 -10.22477 -10.22393 -10.22098 -10.20808 -10.20167 -10.19468 -10.19411 -10.16229 -10.15131 -9.47935 -9.47798 -7.24388 -7.24256 -7.23427 -7.23385 -7.23290 -7.23228 -1.11061 -1.08715 -1.01029 -0.91842 -0.91401 -0.88303 -0.85575 -0.83974 -0.81236 -0.76949 -0.75909 -0.74264 -0.71846 -0.65197 -0.64961 -0.63338 -0.62856 -0.60682 -0.59906 -0.58718 -0.54983 -0.53757 -0.51447 -0.50477 -0.49800 -0.48149 -0.47731 -0.47220 -0.46076 -0.44798 -0.44436 -0.44087 -0.42865 -0.42288 -0.41870 -0.41079 -0.40611 -0.39637 -0.38460 -0.37702 -0.37205 -0.36245 -0.35737 -0.34449 -0.33860 -0.33647 -0.33147 -0.32945 -0.32340 -0.30433 -0.29718 -0.28905 -0.27979 -0.27450 -0.27047 -0.25965 -0.04025 -0.03710 -0.01269 -0.00772 0.00388 0.01222 0.01614 0.01954 0.02388 0.02821 0.03363 0.03460 0.03995 0.04251 0.04506 0.05020 0.05515 0.05761 0.05909 0.06932 0.07135 0.07326 0.07802 0.08054 0.08346 0.08575 0.08857 0.09615 0.10126 0.10337 0.10567 0.10781 0.10971 0.11866 0.12086 0.12449 0.12481 0.12735 0.13047 0.13285 0.13533 0.14476 0.14620 0.14912 0.14993 0.15483 0.15746 0.16176 0.16624 0.17114 0.17797 0.17956 0.18143 0.18387 0.18430 0.18851 0.19002 0.19522 0.19631 0.19934 0.20234 0.20336 0.20685 0.21146 0.21502 0.21652 0.21810 0.22120 0.22285 0.22504 0.22680 0.23226 0.23524 0.23640 0.23808 0.24097 0.24548 0.24740 0.24974 0.25520 0.25680 0.26177 0.26259 0.26556 0.27130 0.27372 0.27681 0.27912 0.28242 0.28941 0.29317 0.29655 0.29817 0.30368 0.30655 0.30773 0.31562 0.32133 0.32558 0.32741 0.33482 0.33779 0.34644 0.35030 0.35467 0.36192 0.36643 0.36854 0.37765 0.38526 0.39626 0.40008 0.41295 0.41419 0.42022 0.42664 0.43081 0.43499 0.44046 0.44710 0.45009 0.45526 0.46178 0.46747 0.46979 0.47840 0.49101 0.49159 0.49716 0.49976 0.50899 0.51938 0.53181 0.53836 0.55076 0.55533 0.56227 0.56806 0.57800 0.58615 0.59141 0.59752 0.59921 0.60622 0.61157 0.61906 0.62230 0.63319 0.63899 0.63976 0.64980 0.65532 0.65923 0.66068 0.67427 0.67976 0.68269 0.68809 0.69114 0.69398 0.70042 0.70624 0.71402 0.71782 0.72163 0.72916 0.73125 0.73749 0.74843 0.75643 0.76183 0.76593 0.76720 0.77539 0.78408 0.79228 0.80441 0.81444 0.81876 0.83335 0.83832 0.84561 0.85116 0.85696 0.86040 0.86099 0.86944 0.87668 0.88499 0.89380 0.89505 0.90360 0.90961 0.91445 0.92294 0.93062 0.93267 0.93895 0.94553 0.95325 0.95796 0.96941 0.97447 0.98802 0.99434 1.00304 1.00927 1.01500 1.02835 1.03707 1.04701 1.05067 1.07359 1.07690 1.08368 1.09728 1.10808 1.11420 1.13564 1.14025 1.16019 1.17000 1.19203 1.19666 1.20197 1.21307 1.22687 1.23112 1.24914 1.25213 1.26345 1.26582 1.28001 1.30139 1.30830 1.32226 1.32769 1.32943 1.34461 1.35948 1.37154 1.39376 1.40598 1.41858 1.42445 1.43414 1.44613 1.48177 1.48563 1.49627 1.50672 1.51471 1.53007 1.53326 1.54494 1.56061 1.56667 1.57017 1.57542 1.59595 1.60323 1.61036 1.61687 1.62098 1.62861 1.63378 1.65940 1.66950 1.67502 1.68716 1.69045 1.69708 1.69880 1.70490 1.70828 1.71348 1.73466 1.74371 1.75717 1.75826 1.76757 1.77929 1.77969 1.78665 1.79738 1.81131 1.82122 1.82975 1.84333 1.85453 1.86603 1.87790 1.88363 1.89903 1.90324 1.90758 1.92273 1.93196 1.94547 1.94784 1.95389 1.97598 1.98601 1.99348 2.00213 2.01546 2.03481 2.04450 2.05841 2.07287 2.08325 2.09431 2.11841 2.12461 2.13671 2.16147 2.19847 2.20218 2.21490 2.21935 2.23236 2.24990 2.25186 2.27533 2.28035 2.28465 2.31093 2.31243 2.31692 2.32987 2.35134 2.36654 2.37298 2.38023 2.40233 2.40260 2.41135 2.43273 2.45216 2.47010 2.47219 2.50663 2.52252 2.52713 2.53252 2.54499 2.55540 2.56676 2.57311 2.58694 2.59931 2.60398 2.61743 2.62164 2.64222 2.64591 2.65799 2.66602 2.68231 2.68819 2.69804 2.71183 2.71826 2.72770 2.73675 2.74209 2.75778 2.77332 2.77807 2.79043 2.79384 2.80657 2.81342 2.82172 2.83104 2.84683 2.85131 2.86261 2.88314 2.88915 2.90508 2.90857 2.91270 2.94197 2.94858 2.96104 2.98191 2.98989 3.00367 3.01758 3.05868 3.06242 3.09857 3.10131 3.11398 3.12411 3.14117 3.16295 3.17438 3.19189 3.21116 3.22758 3.24097 3.24381 3.29141 3.32227 3.37497 3.40653 3.43845 3.44969 3.52533 3.52995 3.55865 3.57859 3.66666 3.67905 3.68519 3.79571 3.80780 3.81207 3.82677 3.83643 3.84428 3.85790 3.86034 3.89414 3.95416 4.00437 4.01135 4.04988 4.07411 4.10821 4.14141 4.16675 4.19621 4.22935 4.27841 4.30695 4.39037 4.46836 4.65116 4.81463 4.82847 5.10116 5.18911 5.30481 5.43533 5.43988 5.52162 5.56915 5.77064 9.76793 9.82168 23.48263 23.75397 23.83636 23.86950 23.88567 23.90864 23.91993 23.93696 23.94844 23.97400 24.00975 24.03761 24.06711 24.15496 25.82635 25.93304 26.10888 26.32923 26.58086 26.74533 35.49017 35.54333 35.67775 49.97568 50.01003 215.75858 215.82373 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.409445 0.380392 -0.022896 -0.008902 0.286352 -0.214592 -0.229812 -0.100024 0.338772 -0.333210 -1.028375 0.279207 -0.347211 -0.623005 -0.521542 -0.341647 -0.230666 -0.888883 -0.100241 0.502390 -0.011410 0.189384 0.202817 0.197545 0.238343 0.231154 0.166367 0.162865 0.159831 0.155924 0.152214 0.176472 0.199385 0.189019 0.206413 0.178123 -0.00000 -2.6387 4.8712 -0.1993 5.5435 -164.3744 -135.3835 -131.7339 5.7700 7.6336 5.4702 -20.5438 8.4471 12.0967 5.7700 7.6336 5.4702 -59.8840 27.3048 9.4198 -10.5807 -2.1550 60.4992 3.6667 14.6449 2.4025 8.4733 -8559.8856 -1946.7784 -840.1052 21.3622 279.0935 5.5351 -3.0332 21.4556 6.1314 -1562.8832 -1509.8392 -465.4255 -53.2454 37.6167 23.1471 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ11 PAULAPLA 2021-08-27T00:00:00.000 0 Electronic spectrum etaconazole_RS CONF94 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.939083 RMSD=1.958e-09 PG=C01 [X(C14H15Cl2N3O2)] 0 1.7777120734 -0.405303686 2.2866420635 0 4.1507457697 -3.5635286497 -1.3678807205 0 -1.3505914474 0.2376867382 -1.0286648307 0 -1.0863842594 -0.1108397753 1.1880463214 0 -0.9375991769 2.6692860232 0.3739013945 0 -1.4045076687 2.9608287472 1.6205949477 0 -2.6133222711 4.0456165257 0.0456598425 0 -0.3920247672 0.2695495232 0.0167685852 0 -2.5118492957 -0.5313391671 -0.5985547942 0 -2.0623264479 -1.0768777576 0.7587142143 0 0.1283196284 1.7113006059 0.145871234 0 0.7715063451 -0.6933070706 -0.2903310158 0 -3.7362292571 0.3704024027 -0.5325294411 0 -4.1045805397 0.9809507317 -1.884169899 0 1.7601556991 -1.0433580445 0.6392417256 0 0.8710861352 -1.2551119486 -1.5666950229 0 2.7950697209 -1.9195305322 0.3213372285 0 1.8926261014 -2.1313511162 -1.9164547207 0 -1.6775669537 3.3137951536 -0.5442291893 0 2.8449222528 -2.453846858 -0.959310809 0 -2.4043790159 3.7859855072 1.3672041389 0 -2.6605985089 -1.3354799269 -1.3234264373 0 -2.8567690775 -1.1035052889 1.5023429732 0 -1.5994563509 -2.0643728482 0.6684017195 0 0.6256226088 1.9741595226 -0.7870889585 0 0.8439322357 1.7911515624 0.9598271342 0 -3.5501550212 1.1554992182 0.2081773025 0 -4.5676312568 -0.2367133385 -0.1578938535 0 -4.9857553007 1.6218974502 -1.7951064943 0 -3.2879846416 1.5894515712 -2.2797431289 0 -4.3287046863 0.1991899906 -2.6171959272 0 0.1212403083 -0.9996826432 -2.3023503057 0 3.5419642532 -2.1768607032 1.0597975498 0 1.9406542596 -2.5525388021 -2.9119762144 0 -1.489430876 3.2361977853 -1.6024135264 0 -2.9943979727 4.2221665219 2.1580673182 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:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7777,-.4053,2.2866;4.1507,-3.5635,-1.3679;-1.3506,.2377,-1.0287;-1.0864,-.1108,1.188;-.9376,2.6693,.3739;-1.4045,2.9608,1.6206;-2.6133,4.0456,.0457;-.392,.2696,.0168;-2.5118,-.5313,-.5986;-2.0623,-1.0769,.7587;.1283,1.7113,.1459;.7715,-.6933,-.2903;-3.7362,.3704,-.5325;-4.1046,.981,-1.8842;1.7602,-1.0434,.6392;.8711,-1.2551,-1.5667;2.7951,-1.9195,.3213;1.8926,-2.1314,-1.9165;-1.6776,3.3138,-.5442;2.8449,-2.4538,-.9593;-2.4044,3.786,1.3672;-2.6606,-1.3355,-1.3234;-2.8568,-1.1035,1.5023;-1.5995,-2.0644,.6684;.6256,1.9742,-.7871;.8439,1.7912,.9598;-3.5502,1.1555,.2082;-4.5676,-.2367,-.1579;-4.9858,1.6219,-1.7951;-3.288,1.5895,-2.2797;-4.3287,.1992,-2.6172;.1212,-.9997,-2.3024;3.542,-2.1769,1.0598;1.9407,-2.5525,-2.912;-1.4894,3.2362,-1.6024;-2.9944,4.2222,2.1581; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/water/CONF94/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 CONF94 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 2014.2476193213 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 -0.0451850860 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.381562 0.000000 4.603366 6.695447 0.000000 3.081667 6.773578 2.259443 0.000000 4.525991 8.232438 2.837328 2.900701 0.000000 4.679849 9.075190 3.799603 3.118244 1.362808 0.000000 6.641828 10.278609 4.153191 4.573042 2.193189 2.262392 0.000000 3.211777 6.102992 1.418731 1.413762 2.486751 3.292471 4.381059 0.000000 5.171130 7.360449 1.457709 2.323944 3.697017 4.283231 4.623184 2.348127 0.000000 4.187060 7.021973 2.330101 1.438756 3.930246 4.180746 5.201153 2.270079 1.530314 0.000000 3.432697 6.804056 2.395465 2.425248 1.451178 2.466919 3.602176 1.538204 3.543176 3.598395 0.000000 2.781400 4.562734 2.432115 2.444714 3.830049 4.662551 5.833297 1.541171 3.301766 3.046019 2.527073 0.000000 6.241234 8.853135 2.440293 3.195881 3.733472 4.096728 3.886183 3.390517 1.522039 2.562007 4.146441 4.637868 0.000000 7.342938 9.437651 2.978051 4.442975 4.240181 4.847029 3.916666 4.231162 2.544920 3.923047 4.750992 5.396266 1.528196 0.000000 1.766734 4.011823 3.754961 3.045253 4.596957 5.197274 6.736268 2.596744 4.477089 3.824496 3.239513 1.401452 5.794999 6.697803 0.000000 4.048747 4.015530 2.730160 3.567863 4.736893 5.754242 6.545114 2.535231 3.592408 3.747560 3.504881 1.398087 4.993911 5.464250 2.387769 0.000000 2.681478 2.719199 4.864422 4.369008 5.915473 6.568290 8.056654 3.878454 5.562074 4.949309 4.508357 2.443884 6.973575 7.802706 1.392763 2.776298 0.000000 4.545159 2.729683 4.113268 4.753409 6.025116 7.022258 7.893567 3.836835 4.867885 4.889795 4.704459 2.443186 6.313322 6.756771 2.780802 1.390565 2.422186 0.000000 5.812442 9.052360 3.131139 3.883092 1.343841 2.210342 1.326337 3.351831 3.934976 4.596054 2.511066 4.703115 3.591906 3.623258 5.674797 5.330664 6.938399 6.654239 0.000000 3.983927 1.761675 4.985128 5.055294 6.506260 7.350665 8.546662 4.341364 5.702735 5.378545 5.094096 2.801087 7.174265 7.806970 2.391980 2.387867 1.388538 1.388163 7.341042 0.000000 5.991841 10.220847 4.409204 4.117579 2.094066 1.320921 1.362918 4.270664 4.745003 4.912708 3.494357 5.735655 4.129046 4.618478 6.418398 6.689477 7.789802 8.016330 2.098761 8.479584 0.000000 5.796242 7.166630 2.068298 3.207084 4.678440 5.357546 5.552732 3.085234 1.092798 2.181769 4.384036 3.641293 2.166226 2.786641 4.845665 3.540965 5.728061 4.660145 4.815523 5.629750 5.790902 0.000000 4.751950 7.962108 3.236258 2.053882 4.380702 4.317622 5.356739 3.188601 2.204567 1.088500 4.321331 4.067717 2.662059 4.167788 4.697292 4.831033 5.831291 5.941498 5.009143 6.355505 4.912234 2.842053 0.000000 4.095910 6.281619 2.870792 2.085561 4.788769 5.118333 6.224765 2.707344 2.188112 1.094327 4.184968 2.901802 3.454875 4.697368 3.511455 3.428431 4.410589 4.345182 5.513734 4.749067 5.946673 2.371642 1.788731 0.000000 4.054254 6.590129 2.641802 3.343553 2.067550 3.300286 3.933849 2.141842 4.019552 4.350104 1.089413 2.717247 4.654309 4.956296 3.525195 3.331101 4.593031 4.442520 2.675497 4.956026 4.135771 4.694744 5.180789 4.835201 0.000000 2.730714 6.710130 3.344142 2.719518 2.070817 2.619206 4.227401 2.175367 4.368499 4.088078 1.086739 2.782207 5.022304 5.764766 2.996112 3.957748 4.240727 4.975820 3.307353 5.070213 3.833646 5.222146 4.729540 4.573855 1.769991 0.000000 5.928093 9.168264 2.685189 2.938354 3.023981 3.139736 3.042506 3.285625 2.138766 2.738655 3.720749 4.726876 1.095284 2.171583 5.763696 5.339344 7.051985 6.703828 2.954817 7.435551 3.094447 3.056485 2.694207 3.792705 4.370112 4.503003 0.000000 6.802026 9.409669 3.366399 3.734499 4.680253 4.836595 4.711593 4.209810 2.123023 2.796891 5.093033 5.360262 1.095523 2.162672 6.428607 5.709773 7.567754 6.958241 4.594327 7.778425 4.815360 2.490488 2.536684 3.582341 5.679237 5.886132 1.762816 0.000000 8.155655 10.514125 3.964579 5.206407 4.710540 5.126898 3.858921 5.119970 3.491185 4.727772 5.470754 6.385185 2.172937 1.093258 7.650945 6.529314 8.806945 7.836691 3.920628 8.867342 4.620280 3.791427 4.778449 5.578932 5.712071 6.450082 2.508310 2.511917 0.000000 7.105787 9.095021 2.673192 4.445627 3.705696 4.543214 3.448973 3.924626 2.815410 4.224189 4.191609 5.064407 2.177099 1.092511 6.398115 5.088993 7.488800 6.388668 2.928961 7.463535 4.348074 3.140602 4.662847 4.989300 4.206226 5.254354 2.539054 3.078087 1.765885 0.000000 7.855022 9.360551 3.375511 5.008855 5.152440 5.842641 4.982804 4.737105 2.812392 4.261642 5.457663 5.676531 2.173977 1.094856 7.015877 5.500579 7.992003 6.680376 4.585465 7.826117 5.695926 2.609910 4.564451 4.834011 5.571819 6.487342 3.082759 2.509037 1.769645 1.769124 0.000000 4.914879 4.866565 2.306436 3.798851 4.663131 5.779538 6.200486 2.693084 3.171029 3.760856 3.652844 2.136571 4.459761 4.685653 3.367627 1.081065 3.857359 2.137147 4.993274 3.367015 6.538119 2.968110 4.832702 3.594403 3.375523 4.353486 4.942338 5.212133 5.762932 4.280998 4.619354 0.000000 2.784986 2.861308 5.841987 5.070158 6.634914 7.153875 8.811087 4.748589 6.488955 5.719151 5.254144 3.420412 7.873764 8.781137 2.153262 3.857677 1.081385 3.403008 7.743624 2.153924 8.426686 6.697721 6.503209 5.157524 5.398797 4.799426 7.882134 8.426890 9.762328 8.484447 9.006294 4.938739 0.000000 5.626971 2.879381 4.707921 5.651110 6.807994 7.882356 8.545289 4.688616 5.409432 5.628090 5.551154 3.420040 6.814129 7.077203 3.862817 2.153387 3.403681 1.082021 7.287772 2.154146 8.795885 5.017594 6.678412 5.058636 5.170634 5.921259 7.323516 7.436787 8.163851 6.700333 6.853012 2.468456 4.298874 0.000000 6.249761 8.837583 3.056065 4.376274 2.128786 3.235865 2.152774 3.553456 4.030807 4.950329 2.828238 4.719577 3.795463 3.464756 5.822322 5.073971 6.974188 6.351969 1.077576 7.181699 3.155634 4.727547 5.508371 5.767561 2.594407 3.754706 3.442983 4.860357 3.855824 2.530878 4.279565 4.585505 7.855158 6.854919 0.000000 6.648537 11.140127 5.360358 4.832846 3.134503 2.099429 2.153753 5.194294 5.516125 5.559390 4.483832 6.658721 4.756649 5.298836 7.255230 7.669185 8.637821 8.991770 3.140317 9.401322 1.078815 6.566556 5.367653 6.609504 5.179964 4.698765 3.676328 5.265012 5.133662 5.168321 6.384971 7.541236 9.212914 9.795750 4.168726 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:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4623,-2.4328,1.0127;-5.6391,.5722,-.5639;1.0151,1.2394,-.2397;.7939,-.3595,1.3413;2.4062,-1.1313,-.9432;3.0631,-1.957,-.0807;4.5348,-.7123,-1.2652;.4069,-.0145,.026;1.4354,1.8502,1.0154;.8672,.8855,2.0586;.9585,-1.0376,-.9814;-1.1251,.0919,-.1046;2.9515,1.9797,1.0476;3.5009,2.8702,-.0662;-2.014,-.913,.3005;-1.6818,1.2455,-.6649;-3.3935,-.7762,.1662;-3.0541,1.4124,-.8146;3.2987,-.394,-1.6257;-3.8951,.3921,-.392;4.3304,-1.6665,-.3138;.9605,2.8324,1.0784;1.5195,.7391,2.9176;-.1306,1.1867,2.392;.6665,-.7167,-1.9807;.5439,-2.0246,-.7943;3.3873,.9764,.9905;3.222,2.3943,2.0249;4.5907,2.9365,-.0103;3.2406,2.4776,-1.052;3.0968,3.8848,.0105;-1.0169,2.035,-.9865;-4.0571,-1.5653,.4921;-3.4549,2.3187,-1.249;3.0085,.3294,-2.3698;5.1321,-2.1638,.2095; 0.5151815 0.1525634 0.1356369 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= 4.90D-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= 1074 1074 1074 1074 1074 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.94318380596 -1778.00677328422 -0.063589478252 -1778.00670870447 0.000064579745 -1778.00722489054 -0.000516186069 -1778.00725808676 -0.000033196225 -1778.00726193568 -0.000003848913 -1778.00726235533 -0.000000419655 -1778.00726238546 -0.000000030129 -1778.00726239065 -0.000000005184 -1778.00726239079 -0.000000000148 -1778.00726239085 -0.000000000053 -1778.00726239112 -0.000000000276 -1778.00726239 12 1.771907970639e+03 -8.213750717974e+03 2.649627126696e+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. PT34316.700S 2021-08-27T14:34:41.000 -101.56263 -101.56090 -19.14705 -19.14072 -14.40511 -14.34467 -14.31329 -10.30143 -10.25456 -10.24996 -10.23919 -10.22436 -10.22225 -10.22178 -10.21872 -10.20590 -10.19948 -10.19277 -10.19223 -10.16092 -10.15019 -9.47737 -9.47591 -7.24116 -7.23977 -7.23267 -7.23225 -7.23121 -7.23061 -1.10608 -1.08280 -1.00676 -0.91513 -0.91077 -0.87961 -0.85264 -0.83704 -0.80987 -0.76764 -0.75690 -0.74027 -0.71652 -0.64984 -0.64733 -0.63090 -0.62651 -0.60467 -0.59714 -0.58529 -0.54766 -0.53547 -0.51264 -0.50262 -0.49613 -0.47948 -0.47563 -0.47034 -0.45880 -0.44614 -0.44242 -0.43912 -0.42700 -0.42194 -0.41764 -0.40948 -0.40457 -0.39406 -0.38284 -0.37594 -0.37137 -0.36148 -0.35669 -0.34344 -0.33793 -0.33572 -0.33057 -0.32852 -0.32240 -0.30338 -0.29616 -0.28809 -0.27876 -0.27337 -0.26964 -0.25862 -0.04081 -0.03761 -0.01334 -0.00840 0.00271 0.01120 0.01455 0.01855 0.02214 0.02741 0.03221 0.03277 0.03880 0.04138 0.04282 0.04839 0.05354 0.05529 0.05750 0.06786 0.07005 0.07227 0.07666 0.07881 0.08136 0.08396 0.08644 0.09414 0.09914 0.10111 0.10331 0.10521 0.10775 0.11560 0.11853 0.12221 0.12247 0.12397 0.12728 0.13053 0.13248 0.14136 0.14266 0.14555 0.14676 0.15077 0.15276 0.15773 0.16191 0.16569 0.17317 0.17416 0.17582 0.17810 0.17976 0.18390 0.18437 0.18782 0.19029 0.19211 0.19639 0.19743 0.19944 0.20380 0.20742 0.20920 0.21282 0.21336 0.21491 0.21744 0.22072 0.22366 0.22552 0.22577 0.23045 0.23281 0.23678 0.23965 0.24287 0.24443 0.24565 0.25017 0.25259 0.25553 0.26052 0.26126 0.26590 0.26835 0.27067 0.27329 0.27883 0.28305 0.28665 0.28813 0.28984 0.29476 0.30074 0.30187 0.30252 0.30773 0.31187 0.31829 0.32146 0.32290 0.32548 0.32775 0.33767 0.33998 0.34569 0.34854 0.35662 0.35876 0.35964 0.36496 0.36865 0.37570 0.37680 0.38338 0.38534 0.38739 0.39286 0.39339 0.39579 0.40197 0.40259 0.41367 0.41698 0.41940 0.42077 0.42479 0.42631 0.43097 0.43286 0.43981 0.44160 0.44553 0.45585 0.45604 0.46167 0.46710 0.47250 0.47929 0.48297 0.48855 0.49122 0.49498 0.50200 0.50535 0.50658 0.50998 0.51410 0.51536 0.51985 0.53019 0.53229 0.53955 0.54414 0.54813 0.55273 0.55583 0.55813 0.56414 0.56715 0.56879 0.57242 0.57707 0.58077 0.58292 0.58663 0.59129 0.59674 0.59927 0.60091 0.60535 0.60843 0.61356 0.62201 0.62362 0.62674 0.63083 0.63215 0.63640 0.64170 0.64836 0.65030 0.65294 0.65651 0.66440 0.66538 0.67289 0.67540 0.67907 0.68307 0.68536 0.69142 0.69799 0.70361 0.71119 0.71601 0.71684 0.72489 0.72895 0.73177 0.73318 0.73924 0.74552 0.74738 0.75355 0.75985 0.76196 0.77344 0.77962 0.78715 0.79081 0.79124 0.79752 0.80277 0.80478 0.81146 0.81918 0.81964 0.82169 0.83559 0.83734 0.85144 0.85722 0.86295 0.86834 0.87739 0.88353 0.88750 0.89452 0.89525 0.89972 0.90909 0.91649 0.91868 0.92981 0.93870 0.94613 0.95392 0.95834 0.96607 0.97665 0.98247 0.98958 0.99257 1.00238 1.00415 1.00754 1.01418 1.01783 1.03023 1.03215 1.03425 1.04342 1.05133 1.05596 1.06678 1.07219 1.07554 1.08223 1.08774 1.09781 1.09948 1.10616 1.10904 1.11511 1.12424 1.12585 1.12734 1.12833 1.13109 1.13938 1.14686 1.15294 1.15590 1.16033 1.16473 1.17029 1.17197 1.18017 1.18116 1.18456 1.18903 1.19898 1.20475 1.20716 1.21031 1.21635 1.22267 1.22480 1.23142 1.24017 1.24294 1.24729 1.25149 1.25881 1.26202 1.26800 1.27045 1.27084 1.27991 1.28958 1.29337 1.29491 1.30000 1.30160 1.30474 1.31587 1.31893 1.32480 1.33197 1.33633 1.34153 1.34341 1.34959 1.35891 1.36058 1.36753 1.37207 1.38529 1.38666 1.39068 1.39277 1.39548 1.40063 1.40992 1.41322 1.41795 1.42200 1.42902 1.43431 1.44052 1.45144 1.45440 1.46305 1.46886 1.47698 1.48199 1.48989 1.49692 1.50427 1.51040 1.51842 1.52101 1.52872 1.53322 1.54293 1.54547 1.55475 1.55933 1.56622 1.56998 1.57921 1.58508 1.59798 1.61091 1.61370 1.62706 1.62955 1.63505 1.63915 1.64368 1.65616 1.66365 1.66488 1.67293 1.68257 1.68449 1.69485 1.70400 1.70802 1.72176 1.72907 1.73907 1.74941 1.75171 1.75998 1.76959 1.78502 1.78996 1.80150 1.80358 1.81934 1.83045 1.83772 1.85206 1.86243 1.87388 1.88114 1.88477 1.89384 1.90296 1.91928 1.92546 1.93572 1.94189 1.94924 1.95181 1.96517 1.97349 1.98639 2.00298 2.01192 2.01660 2.02454 2.02800 2.04333 2.05078 2.05338 2.06960 2.07324 2.07531 2.09034 2.09342 2.10261 2.10873 2.11039 2.11770 2.12520 2.14835 2.15703 2.16287 2.16948 2.17285 2.18241 2.18675 2.20422 2.20649 2.20983 2.22355 2.23014 2.24000 2.24790 2.25356 2.26203 2.26633 2.26981 2.27318 2.30022 2.31113 2.32666 2.33364 2.33870 2.34262 2.35006 2.35654 2.36679 2.38688 2.39500 2.39870 2.41263 2.41716 2.42727 2.43734 2.44729 2.45623 2.46478 2.47987 2.49741 2.51422 2.52606 2.53581 2.54660 2.57170 2.57594 2.58637 2.59163 2.61221 2.64644 2.66370 2.66837 2.67875 2.68780 2.70968 2.72575 2.73962 2.75050 2.76080 2.77641 2.79459 2.79955 2.80147 2.81180 2.82092 2.82219 2.83145 2.83880 2.85817 2.86376 2.86581 2.87125 2.87397 2.88710 2.89477 2.90046 2.91209 2.91811 2.92456 2.93337 2.94320 2.94773 2.95619 2.96235 2.96788 2.97421 2.97928 2.98542 2.99507 3.01254 3.02326 3.03012 3.03670 3.04888 3.05252 3.07004 3.08527 3.08841 3.10017 3.10955 3.11474 3.12758 3.13583 3.15139 3.15937 3.16043 3.17592 3.18202 3.18690 3.19901 3.20089 3.21091 3.21405 3.23097 3.23232 3.23816 3.24271 3.25102 3.26044 3.27314 3.28129 3.28642 3.29619 3.29966 3.32020 3.32063 3.32288 3.33216 3.35002 3.35426 3.36413 3.36629 3.37220 3.37972 3.38529 3.39713 3.40216 3.41546 3.41810 3.42513 3.43566 3.44045 3.45373 3.46358 3.48053 3.49518 3.49948 3.51484 3.52201 3.53458 3.54601 3.55000 3.56007 3.57776 3.58963 3.59815 3.60850 3.61717 3.62755 3.64377 3.65413 3.65746 3.67503 3.68119 3.68309 3.69884 3.71277 3.72286 3.74089 3.75122 3.76231 3.77875 3.79466 3.80321 3.80751 3.82490 3.84786 3.86302 3.86765 3.87194 3.88215 3.89794 3.91090 3.93114 3.93658 3.95420 3.95595 3.97551 3.98216 4.01282 4.02080 4.02473 4.04518 4.06113 4.06592 4.08050 4.08326 4.10391 4.10829 4.12453 4.14151 4.15245 4.16932 4.17837 4.19217 4.19679 4.20340 4.21920 4.22218 4.22597 4.24894 4.25321 4.26507 4.27545 4.27935 4.28681 4.30654 4.31240 4.33595 4.34586 4.35538 4.36302 4.36757 4.36831 4.37552 4.38764 4.39972 4.41052 4.41533 4.42650 4.42936 4.44428 4.45439 4.45877 4.47149 4.49357 4.49822 4.50922 4.51641 4.52248 4.53968 4.54707 4.55524 4.56436 4.57016 4.58520 4.59760 4.60533 4.62224 4.63277 4.64448 4.65295 4.66244 4.66907 4.70988 4.71782 4.72535 4.73217 4.75279 4.77244 4.79377 4.80677 4.82030 4.86557 4.88783 4.89394 4.90239 4.90401 4.91402 4.93622 4.95982 4.96866 4.99481 5.02200 5.07200 5.10457 5.11726 5.13862 5.15090 5.15731 5.19858 5.21876 5.23926 5.25582 5.26178 5.27778 5.28145 5.28996 5.30939 5.34144 5.38176 5.41935 5.42047 5.44672 5.46014 5.49281 5.50018 5.53433 5.54246 5.57785 5.59033 5.61588 5.64874 5.65250 5.72115 5.73126 5.74452 5.76643 5.77866 5.79652 5.81127 5.81673 5.83695 5.84399 5.85567 5.85787 5.87417 5.89968 5.91333 5.92156 5.96551 5.99026 6.02260 6.07520 6.09551 6.10944 6.15690 6.16861 6.21405 6.24224 6.41899 6.48281 6.50008 6.55761 6.57801 6.67962 6.73266 7.09503 7.11814 7.15322 7.17987 7.19092 7.19632 7.22014 7.22888 7.25660 7.26694 7.28140 7.29647 7.31340 7.33660 7.35589 7.36403 7.38299 7.39969 7.41333 7.42035 7.43027 7.44044 7.45016 7.46702 7.48549 7.48706 7.53166 7.56868 7.59681 7.61835 7.62200 7.63957 7.68974 7.72099 7.74458 7.79033 7.80618 7.82329 7.83782 7.84079 7.85190 7.88522 7.90079 7.94223 7.96520 7.96649 7.97520 7.98871 8.01351 8.03774 8.08187 8.13180 8.14853 8.17897 8.23504 8.26018 8.28206 8.29831 8.31378 8.37269 8.39495 8.41761 8.45870 8.47842 8.64591 8.67583 8.71985 8.80493 8.88735 9.35442 10.02513 10.08793 10.18542 10.44895 10.50184 10.53392 10.56963 10.58135 10.67204 10.71004 10.78831 10.91269 10.98210 11.09052 11.28721 11.49083 12.28970 14.52888 14.54493 14.56147 14.61014 14.63079 14.71152 14.91476 14.96421 15.05372 15.30778 24.00521 24.30598 24.38801 24.46487 24.49527 24.52041 24.57191 24.91743 24.94576 25.00079 25.15536 25.33723 25.39332 25.77360 26.02516 26.20349 27.06863 27.26926 28.09717 28.43869 36.18975 36.22396 36.32704 50.36324 50.39309 216.03251 216.11326 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.619073 -0.343516 -0.672644 -0.719568 -0.233374 -0.685404 -0.927358 1.325074 0.220326 -0.157761 -0.309490 0.567427 -0.211750 -0.648548 0.835933 -0.211867 -1.174480 -0.772483 0.327307 1.248942 0.481756 0.145017 0.172165 0.165651 0.192015 0.206933 0.187555 0.143755 0.152638 0.176862 0.157835 0.186728 0.167780 0.170674 0.255551 0.199392 -0.00000 -2.5610 4.7742 -0.2352 5.4229 -164.1257 -135.1819 -131.3606 5.6666 7.4254 5.3179 -20.5696 8.3742 12.1955 5.6666 7.4254 5.3179 -57.4690 26.6156 8.9528 -10.5063 -2.3699 59.7297 3.2481 13.9614 2.1283 8.0024 -8549.8517 -1946.7073 -839.6655 21.1505 272.5505 4.1643 -2.2238 20.5519 5.3097 -1561.4276 -1504.7284 -465.2427 -51.7740 36.9616 22.6309 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ11 PAULAPLA 2021-08-27T00:00:00.000 0 Single Point etaconazole_RS CONF94 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1778.0072624 RMSD=5.955e-09 Dipole=-0.1168843,-1.4739114,-1.5381365 Quadrupole=2.8655328,-6.3922527,3.5267199,14.3671516,-0.2222211,-2.0159959 PG=C01 [X(C14H15Cl2N3O2)] 0 1.7777120734 -0.405303686 2.2866420635 0 4.1507457697 -3.5635286497 -1.3678807205 0 -1.3505914474 0.2376867382 -1.0286648307 0 -1.0863842594 -0.1108397753 1.1880463214 0 -0.9375991769 2.6692860232 0.3739013945 0 -1.4045076687 2.9608287472 1.6205949477 0 -2.6133222711 4.0456165257 0.0456598425 0 -0.3920247672 0.2695495232 0.0167685852 0 -2.5118492957 -0.5313391671 -0.5985547942 0 -2.0623264479 -1.0768777576 0.7587142143 0 0.1283196284 1.7113006059 0.145871234 0 0.7715063451 -0.6933070706 -0.2903310158 0 -3.7362292571 0.3704024027 -0.5325294411 0 -4.1045805397 0.9809507317 -1.884169899 0 1.7601556991 -1.0433580445 0.6392417256 0 0.8710861352 -1.2551119486 -1.5666950229 0 2.7950697209 -1.9195305322 0.3213372285 0 1.8926261014 -2.1313511162 -1.9164547207 0 -1.6775669537 3.3137951536 -0.5442291893 0 2.8449222528 -2.453846858 -0.959310809 0 -2.4043790159 3.7859855072 1.3672041389 0 -2.6605985089 -1.3354799269 -1.3234264373 0 -2.8567690775 -1.1035052889 1.5023429732 0 -1.5994563509 -2.0643728482 0.6684017195 0 0.6256226088 1.9741595226 -0.7870889585 0 0.8439322357 1.7911515624 0.9598271342 0 -3.5501550212 1.1554992182 0.2081773025 0 -4.5676312568 -0.2367133385 -0.1578938535 0 -4.9857553007 1.6218974502 -1.7951064943 0 -3.2879846416 1.5894515712 -2.2797431289 0 -4.3287046863 0.1991899906 -2.6171959272 0 0.1212403083 -0.9996826432 -2.3023503057 0 3.5419642532 -2.1768607032 1.0597975498 0 1.9406542596 -2.5525388021 -2.9119762144 0 -1.489430876 3.2361977853 -1.6024135264 0 -2.9943979727 4.2221665219 2.1580673182