Gaussian 16 GINC-DEPAZ14 PAULAPLA Optimization etaconazole_RS CONF72 water EM64L-G16RevC.01 28-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 85 85 568 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C14H15Cl2N3O2)] C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 313.0746999999998 0 1 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2615355/Gau-16918.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2615355/" chk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/water/CONF72/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 CONF72 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 1.7321 1.7275 1.4002 1.4287 1.3964 1.4204 1.3356 1.4393 1.3338 1.3066 1.309 1.346 1.5357 1.5289 1.52 1.5187 1.093 1.0891 1.0952 1.0891 1.0879 1.3936 1.3918 1.5198 1.0943 1.0931 1.0915 1.09 1.0896 1.3869 1.3844 1.0806 1.3834 1.0809 1.3831 1.0807 1.0787 1.0783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 109.6261 106.2987 122.1779 109.6343 127.6033 102.2347 101.8257 106.751 108.8729 110.815 108.6025 110.7934 110.8813 102.1573 111.1888 108.018 113.7296 111.463 109.9364 102.1817 108.6877 111.2933 113.9261 111.9122 108.6976 112.0463 109.1537 108.1089 109.6955 110.0476 107.6759 123.2499 119.5579 117.1034 113.2776 109.7913 107.4106 110.1171 109.6375 106.3394 111.3926 110.8172 111.6624 107.4799 107.7848 107.5078 121.7962 116.2586 121.9272 122.2368 119.5535 118.2096 118.9455 120.2761 120.7778 118.8084 120.142 121.0494 110.6674 122.9976 126.3134 119.127 119.9108 120.9611 115.6255 121.4061 122.9665 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -7.26 -124.3222 113.4732 -14.6905 106.9784 -132.3145 28.1404 145.3814 -92.6066 -36.3477 -157.0787 83.249 172.8458 0.9956 -80.3637 41.3432 158.2 89.934 -148.3591 -31.5023 -1.1984 -179.604 -172.4875 9.1068 -0.5158 178.992 0.807 179.1475 -0.1671 -179.6664 -173.6887 64.9156 -53.3739 70.4343 -50.9615 -169.2509 -51.5241 -172.9199 68.7907 48.0186 -135.5093 166.3246 -17.2032 -73.0064 103.4657 30.6134 147.6387 -88.5479 -89.2926 27.7327 151.5461 145.7442 -97.2305 26.5829 56.9379 -66.6166 178.1575 171.5914 48.0369 -67.189 -62.6328 173.8127 58.5868 -0.3888 178.0117 -176.9415 1.4589 -178.0703 2.0464 -1.3843 178.7324 58.7532 178.3619 -61.8154 -177.8712 -58.2625 61.5602 -61.204 58.4046 178.2274 177.9156 -1.7964 -0.5685 179.7195 0.4162 -179.7788 -179.6991 0.106 179.9149 -0.4684 -0.3746 179.2421 -179.8427 0.5435 0.354 -179.2597 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2056.8206440050 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= 2.22D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 6.20D-07 NBFU= 565 Berny optimization. local minimum Step number 22 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00345 0.00449 0.00504 0.00710 0.01040 0.01407 0.01590 0.01780 0.02217 0.02261 0.02284 0.02294 0.02300 0.02309 0.02378 0.02670 0.02734 0.03584 0.03779 0.03909 0.04916 0.04999 0.05306 0.05404 0.05563 0.05608 0.05629 0.05986 0.06263 0.06769 0.06917 0.07822 0.08448 0.09555 0.09690 0.10569 0.11000 0.11594 0.12204 0.13313 0.15177 0.15837 0.15938 0.15992 0.16001 0.16002 0.16007 0.16038 0.16064 0.16416 0.19608 0.20254 0.21932 0.22139 0.22523 0.23487 0.23930 0.24904 0.25013 0.25081 0.26238 0.28144 0.29112 0.29233 0.29896 0.30431 0.30856 0.32535 0.32907 0.34232 0.34343 0.34454 0.34488 0.34643 0.34791 0.34816 0.34884 0.34938 0.35024 0.35755 0.35825 0.35873 0.35915 0.36241 0.36310 0.38983 0.39764 0.40141 0.42360 0.43098 0.44452 0.45640 0.47890 0.48351 0.48944 0.49763 0.51967 0.53885 0.58528 0.61724 0.64762 -4.11947760e-11 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 3.33788 3.32901 2.69259 2.75391 2.67166 2.72376 2.57564 2.74691 2.54171 2.49621 2.50612 2.57537 2.91451 2.90716 2.87978 2.87894 2.06377 2.05677 2.06757 2.05624 2.05480 2.64694 2.64186 2.88816 2.06983 2.07031 2.06901 2.06596 2.06565 2.63135 2.62723 2.04344 2.62401 2.04328 2.62322 2.04474 2.03805 2.03851 1.90730 1.85608 2.13462 1.91018 2.23160 1.79058 1.79095 1.85687 1.88625 1.93254 1.88372 1.93966 1.96070 1.78101 1.93168 1.86320 1.99292 1.95185 1.93342 1.78541 1.88218 1.92266 1.98849 1.95408 1.92457 1.97056 1.90317 1.88479 1.88758 1.91098 1.90608 2.16381 2.07494 2.04314 1.97263 1.89622 1.87198 1.92788 1.92086 1.87068 1.93661 1.93541 1.93995 1.88353 1.88365 1.88243 2.13399 2.01942 2.12968 2.13547 2.06986 2.07785 2.07036 2.10251 2.11031 2.06778 2.10457 2.11083 1.92751 2.14168 2.21396 2.07442 2.08892 2.11983 2.00542 2.12434 2.15340 -0.10879 -2.12799 2.00085 -0.28224 1.84513 -2.33256 0.48588 2.50679 -1.61917 -0.65080 -2.75250 1.42951 3.04004 0.01435 -1.47796 0.62060 2.68986 1.52508 -2.65955 -0.59029 -0.01625 3.13378 -3.03372 0.11630 -0.00826 3.12546 0.01036 -3.14010 -0.00102 -3.13459 -3.06691 1.10881 -0.96647 1.21470 -0.89276 -2.96804 -0.92971 -3.03718 1.17073 0.90072 -2.29723 2.96051 -0.23744 -1.21008 1.87516 0.55734 2.58351 -1.50073 -1.52740 0.49877 2.69771 2.54293 -1.71408 0.48486 1.03880 -1.10746 -3.12416 3.03644 0.89018 -1.12652 -1.02438 3.11255 1.09585 -0.02444 3.10172 -3.11062 0.01554 -3.10426 0.03557 -0.01515 3.12468 1.02243 3.11549 -1.07380 -3.13218 -1.03912 1.05477 -1.06998 1.02308 3.11697 3.11965 -0.01705 -0.00747 3.13902 0.00664 -3.13930 -3.13318 0.00406 -3.13914 -0.00175 -0.00247 3.13493 3.13953 0.00217 0.00230 -3.13506 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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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0.00005 -0.00020 -0.00001 -0.00008 0.00007 0.00000 0.00019 0.00011 0.00006 -0.00004 -0.00004 0.00004 -0.00002 0.00008 -0.00051 -0.00063 -0.00065 -0.00080 -0.00092 -0.00094 -0.00082 -0.00094 -0.00096 0.00053 0.00069 0.00053 0.00069 0.00053 0.00068 0.00240 0.00238 0.00261 0.00217 0.00215 0.00238 0.00198 0.00197 0.00220 -0.00030 -0.00033 -0.00034 -0.00052 -0.00055 -0.00057 -0.00022 -0.00025 -0.00027 -0.00010 0.00000 -0.00026 -0.00015 0.00001 -0.00003 0.00015 0.00012 -0.00031 -0.00030 -0.00033 -0.00020 -0.00019 -0.00021 -0.00024 -0.00023 -0.00026 0.00016 0.00010 0.00006 0.00000 -0.00006 -0.00006 -0.00002 -0.00002 0.00003 0.00004 0.00008 0.00010 -0.00003 -0.00004 -0.00003 -0.00004 -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 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 3.33787 3.32901 2.69260 2.75390 2.67166 2.72376 2.57564 2.74691 2.54171 2.49621 2.50612 2.57537 2.91450 2.90715 2.87978 2.87894 2.06377 2.05677 2.06757 2.05624 2.05480 2.64694 2.64186 2.88816 2.06983 2.07031 2.06901 2.06596 2.06565 2.63135 2.62723 2.04344 2.62401 2.04328 2.62322 2.04474 2.03805 2.03851 1.90730 1.85608 2.13462 1.91018 2.23160 1.79059 1.79095 1.85686 1.88625 1.93254 1.88372 1.93967 1.96070 1.78101 1.93168 1.86321 1.99292 1.95185 1.93342 1.78541 1.88218 1.92265 1.98849 1.95408 1.92457 1.97056 1.90317 1.88479 1.88758 1.91098 1.90608 2.16381 2.07494 2.04314 1.97263 1.89622 1.87198 1.92788 1.92086 1.87068 1.93661 1.93541 1.93995 1.88353 1.88365 1.88243 2.13399 2.01942 2.12968 2.13547 2.06986 2.07785 2.07036 2.10251 2.11030 2.06778 2.10457 2.11083 1.92750 2.14168 2.21396 2.07442 2.08893 2.11983 2.00542 2.12434 2.15340 -0.10879 -2.12799 2.00084 -0.28224 1.84513 -2.33256 0.48588 2.50679 -1.61917 -0.65081 -2.75250 1.42951 3.04005 0.01435 -1.47795 0.62061 2.68988 1.52510 -2.65953 -0.59027 -0.01625 3.13377 -3.03373 0.11629 -0.00826 3.12546 0.01036 -3.14010 -0.00102 -3.13459 -3.06690 1.10882 -0.96646 1.21472 -0.89275 -2.96803 -0.92971 -3.03717 1.17074 0.90072 -2.29724 2.96051 -0.23745 -1.21008 1.87515 0.55734 2.58352 -1.50073 -1.52740 0.49877 2.69771 2.54294 -1.71408 0.48486 1.03880 -1.10746 -3.12416 3.03644 0.89018 -1.12652 -1.02438 3.11255 1.09585 -0.02445 3.10172 -3.11063 0.01554 -3.10426 0.03557 -0.01515 3.12468 1.02242 3.11549 -1.07381 -3.13218 -1.03912 1.05477 -1.06999 1.02308 3.11697 3.11965 -0.01705 -0.00747 3.13902 0.00664 -3.13930 -3.13318 0.00406 -3.13914 -0.00175 -0.00247 3.13493 3.13953 0.00217 0.00230 -3.13506 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000064 0.000012 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.115199e-11 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 1.7663 1.7616 1.4249 1.4573 1.4138 1.4413 1.363 1.4536 1.345 1.3209 1.3262 1.3628 1.5423 1.5384 1.5239 1.5235 1.0921 1.0884 1.0941 1.0881 1.0874 1.4007 1.398 1.5283 1.0953 1.0956 1.0949 1.0933 1.0931 1.3925 1.3903 1.0813 1.3886 1.0813 1.3881 1.082 1.0785 1.0787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 109.28 106.3453 122.3046 109.4453 127.861 102.5929 102.6138 106.3905 108.0743 110.7263 107.9292 111.1346 112.3401 102.0443 110.677 106.7538 114.1858 111.8326 110.777 102.2963 107.8409 110.1601 113.9322 111.9607 110.2699 112.9046 109.0439 107.9906 108.1503 109.4914 109.2104 123.9773 118.8854 117.063 113.0233 108.6453 107.2563 110.4593 110.0571 107.1819 110.9595 110.8911 111.1512 107.9181 107.9252 107.8551 122.2684 115.7044 122.0217 122.3536 118.5941 119.0522 118.6229 120.4649 120.9116 118.475 120.5828 120.9417 110.438 122.7092 126.8507 118.8554 119.6866 121.4576 114.9022 121.7155 123.3807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -6.2331 -121.9249 114.6401 -16.1714 105.7184 -133.6459 27.8388 143.6285 -92.7718 -37.2883 -157.7065 81.9049 174.1817 0.822 -84.6806 35.5578 154.1178 87.3807 -152.3809 -33.8209 -0.9309 179.5522 -173.8196 6.6635 -0.4731 179.0757 0.5934 -179.9146 -0.0585 -179.5988 -175.721 63.53 -55.3745 69.5974 -51.1516 -170.056 -53.2687 -174.0177 67.0778 51.6076 -131.6217 169.6249 -13.6043 -69.3322 107.4386 31.9334 148.0245 -85.9857 -87.5134 28.5777 154.5675 145.6994 -98.2095 27.7803 59.5187 -63.4525 -179.001 173.975 51.0037 -64.5448 -58.6928 178.336 62.7875 -1.4006 177.7154 -178.2255 0.8905 -177.8612 2.0379 -0.8682 179.031 58.5808 178.5044 -61.5245 -179.4607 -59.5371 60.4341 -61.3055 58.6181 178.5892 178.7426 -0.9771 -0.4279 179.8525 0.3805 -179.8684 -179.5182 0.2329 -179.8598 -0.1001 -0.1414 179.6182 179.8818 0.1242 0.1317 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0452771152 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.326514 0.000000 2.937934 6.714417 0.000000 4.512071 6.654003 2.244454 0.000000 4.224092 6.438382 3.666639 2.950617 0.000000 5.477796 7.089479 4.459595 3.077896 1.335608 0.000000 5.468601 6.018466 5.617438 4.666901 2.173702 2.245010 0.000000 3.150530 6.048865 1.400242 1.396365 2.467656 3.194046 4.318796 0.000000 4.262707 7.528471 1.428706 2.288896 4.618882 5.099798 6.580694 2.312090 0.000000 4.918046 7.086394 2.294842 1.420379 4.325387 4.486712 6.040834 2.254009 1.520006 0.000000 3.424541 6.729489 2.389634 2.382538 1.439273 2.429569 3.566494 1.535737 3.431829 3.530398 0.000000 2.736082 4.521044 2.412420 2.408985 2.884126 3.704756 4.066663 1.528915 3.355349 3.089318 2.523863 0.000000 5.236901 8.965864 2.432344 3.118055 5.153876 5.506418 7.263963 3.290584 1.518737 2.544592 3.898546 4.620104 0.000000 5.170571 9.594415 2.939666 4.332555 5.815723 6.388649 7.974278 4.084696 2.537874 3.897125 4.422404 5.344712 1.519831 0.000000 1.732097 3.974498 2.969552 3.714312 3.653460 4.718604 4.589302 2.572223 4.125476 4.229101 3.241552 1.393632 5.386055 5.790481 0.000000 3.998877 3.977999 3.577787 2.738813 3.332748 3.752401 3.928009 2.524732 4.184803 3.417592 3.459379 1.391834 5.483234 6.435590 2.376313 0.000000 2.655006 2.687858 4.305539 4.829130 4.607954 5.587583 4.984384 3.849901 5.351297 5.298701 4.488290 2.431010 6.693523 7.117407 1.386850 2.762039 0.000000 4.495957 2.698196 4.750681 4.115679 4.353495 4.787087 4.373845 3.817499 5.397474 4.667839 4.648984 2.430922 6.772156 7.657281 2.766261 1.384393 2.407337 0.000000 4.233687 5.748648 4.522952 4.000067 1.333837 2.181784 1.308974 3.338585 5.626916 5.329872 2.488666 3.162499 6.323044 6.892913 3.562012 3.442837 4.180488 4.077220 0.000000 3.950223 1.727545 5.027650 4.973283 4.891861 5.605112 4.879756 4.321359 5.875442 5.463567 5.057442 2.793540 7.281804 7.938083 2.386227 2.382194 1.383362 1.383092 4.401821 0.000000 6.040300 6.813930 5.503326 4.130366 2.056840 1.306570 1.346013 4.162901 6.231715 5.528147 3.443951 4.262909 6.763276 7.632301 5.124019 4.034303 5.717059 4.750057 2.060901 5.543818 0.000000 4.405800 7.556832 2.049839 3.197455 5.533682 6.088899 7.414696 3.109678 1.092984 2.172741 4.341765 3.808174 2.152485 2.810030 4.346057 4.613202 5.443116 5.661607 6.427748 6.003481 7.161233 0.000000 5.972782 7.998888 3.226436 2.048149 4.938818 4.842992 6.624034 3.174675 2.199843 1.089100 4.236780 4.098115 2.663368 4.163679 5.295989 4.257480 6.344394 5.495130 6.039718 6.412331 5.917747 2.803190 0.000000 4.985103 6.432860 2.807531 2.084873 4.836890 5.036484 6.307165 2.720284 2.179983 1.095185 4.177393 3.003272 3.449707 4.693742 4.059195 3.066066 4.911125 4.117742 5.648813 4.918832 5.910767 2.375092 1.774910 0.000000 4.256045 7.787019 2.684114 2.570536 2.070344 2.622901 4.215764 2.161500 3.415688 3.606855 1.089121 3.462770 3.445338 3.954088 4.251665 4.331819 5.540954 5.602067 3.292589 6.099860 3.821755 4.430637 4.088639 4.468638 0.000000 2.764495 6.729015 2.600291 3.315919 2.056316 3.272830 3.903746 2.165065 3.879254 4.291292 1.087911 2.837084 4.326091 4.498839 3.067734 3.983593 4.302413 5.004293 2.652832 5.121351 4.095232 4.644270 5.090384 4.866554 1.757630 0.000000 5.520382 9.154067 2.744668 2.854305 4.597518 4.784168 6.707020 3.194991 2.151638 2.708349 3.468043 4.673675 1.094310 2.156724 5.579863 5.460769 6.916455 6.818320 5.859794 7.436671 6.079096 3.055482 2.674322 3.769578 2.785451 4.040945 0.000000 6.185315 9.604081 3.349649 3.700850 6.047956 6.251117 8.104359 4.145673 2.120156 2.817478 4.878187 5.391883 1.093148 2.149778 6.223979 6.096223 7.470162 7.361928 7.241812 7.956250 7.504648 2.438915 2.576953 3.614348 4.403055 5.384148 1.750874 0.000000 5.257430 9.645826 3.289111 4.918290 6.570138 7.221942 8.686199 4.601465 2.801672 4.257963 5.154172 5.663020 2.170602 1.091521 5.954125 6.763660 7.196692 7.887524 7.561562 8.061103 8.428861 2.633086 4.585452 4.858088 4.846797 5.144361 3.072454 2.511504 0.000000 6.146375 10.641927 3.946021 5.095336 6.464009 6.928921 8.637625 4.973679 3.480391 4.698422 5.122000 6.319905 2.162295 1.090016 6.811215 7.379468 8.156786 8.641928 7.600402 8.969801 8.205357 3.790897 4.770528 5.569716 4.469763 5.215976 2.491439 2.484481 1.759062 0.000000 4.445479 9.197307 2.665593 4.319786 5.259625 5.994416 7.394753 3.764821 2.828253 4.192506 3.838451 4.982190 2.172524 1.089648 5.272454 6.198240 6.616567 7.383950 6.243997 7.547872 7.186063 3.216654 4.648955 4.981590 3.435440 3.702614 2.524497 3.067789 1.762191 1.757866 0.000000 4.873802 4.819042 3.856833 2.360145 3.368611 3.399805 3.981129 2.707559 4.184386 3.091842 3.609756 2.142082 5.357750 6.500514 3.362548 1.080586 3.842437 2.120963 3.715700 3.353460 3.739117 4.730750 3.712071 2.812233 4.288716 4.371422 5.211580 5.856451 6.917724 7.363924 6.384123 0.000000 2.768686 2.837373 4.990245 5.799824 5.411145 6.481763 5.710856 4.716535 6.092801 6.215972 5.237588 3.406088 7.394716 7.639971 2.145550 3.842944 1.080942 3.388796 4.874688 2.147669 6.571993 6.086244 7.283949 5.834883 6.280813 4.860410 7.680151 8.198794 7.633338 8.679861 7.068252 4.923339 0.000000 5.576419 2.859652 5.661071 4.715829 5.019268 5.214679 4.735674 4.666314 6.161558 5.234888 5.478553 3.403845 7.517461 8.515575 3.846897 2.141733 3.390417 1.080709 4.714700 2.150061 5.014380 6.428411 5.924964 4.610862 6.373273 5.935174 7.518400 8.018793 8.761784 9.475462 8.308961 2.437922 4.287416 0.000000 3.587741 5.363498 4.571357 4.536863 2.123681 3.208513 2.132962 3.587946 5.834505 5.745289 2.814069 3.184154 6.604525 6.990691 3.136162 3.683030 3.639930 4.125844 1.078741 4.098628 3.118646 6.519051 6.576479 5.991021 3.732658 2.567149 6.274336 7.581649 7.561113 7.753773 6.240945 4.224310 4.148639 4.890887 0.000000 7.093689 7.426636 6.417473 4.815222 3.095486 2.082849 2.134039 5.066923 7.012690 6.161679 4.431075 5.168542 7.491812 8.452931 6.094665 4.743686 6.607054 5.367178 3.102037 6.274509 1.078321 7.955464 6.409274 6.521080 4.688082 5.140901 6.747396 8.144964 9.277866 8.971487 8.077177 4.280684 7.484293 5.436250 4.130638 0.000000 C14H15Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3534514 0.2056614 0.1656011 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.381724 0.000000 3.048001 6.785191 0.000000 4.597883 6.707256 2.272856 0.000000 4.252337 6.576773 3.707830 2.968938 0.000000 5.560750 7.322493 4.540348 3.156184 1.362972 0.000000 5.525785 6.250138 5.698380 4.702161 2.193983 2.262344 0.000000 3.211049 6.098740 1.424857 1.413782 2.497335 3.283745 4.375929 0.000000 4.425175 7.625895 1.457304 2.309842 4.651885 5.161427 6.652555 2.350569 0.000000 5.048424 7.154990 2.317947 1.441350 4.364763 4.578431 6.110239 2.285436 1.523915 0.000000 3.446345 6.816353 2.402593 2.391633 1.453602 2.467440 3.603947 1.542290 3.443972 3.549345 0.000000 2.779144 4.562139 2.438937 2.435953 2.964749 3.867298 4.193473 1.538401 3.408470 3.130535 2.559111 0.000000 5.371966 9.053916 2.452054 3.126025 5.128872 5.480747 7.264460 3.310414 1.523470 2.558440 3.871473 4.656889 0.000000 5.327720 9.705045 2.973081 4.368801 5.836893 6.397929 8.023560 4.133503 2.545209 3.916417 4.440660 5.402953 1.528346 0.000000 1.766328 4.011212 3.030795 3.757094 3.706657 4.845153 4.690435 2.595604 4.228645 4.305842 3.266141 1.400700 5.466538 5.893504 0.000000 4.046786 4.015327 3.581728 2.741690 3.471486 3.997577 4.144509 2.529616 4.191185 3.408470 3.524163 1.398014 5.486310 6.463084 2.387100 0.000000 2.681858 2.718916 4.364770 4.870409 4.684094 5.743703 5.125012 3.876061 5.452187 5.371249 4.528442 2.443204 6.776680 7.223310 1.392450 2.775899 0.000000 4.544150 2.729933 4.769187 4.125789 4.497143 5.037766 4.623086 3.831394 5.422315 4.671557 4.720117 2.442850 6.792003 7.700888 2.780300 1.390270 2.422170 0.000000 4.252075 5.884737 4.576628 4.007655 1.345014 2.210732 1.326183 3.361366 5.677322 5.368439 2.514342 3.229469 6.321398 6.944853 3.605029 3.573003 4.250084 4.222650 0.000000 3.983838 1.761637 5.063485 4.995305 5.000161 5.807379 5.080595 4.337241 5.937557 5.500737 5.110741 2.800530 7.332501 8.011495 2.391547 2.387482 1.388565 1.388150 4.510448 0.000000 6.135239 7.096925 5.604703 4.208235 2.094664 1.320936 1.362828 4.259650 6.316288 5.632313 3.495291 4.444523 6.758591 7.665884 5.271878 4.318955 5.904703 5.058546 2.098913 5.794332 0.000000 4.584514 7.666865 2.057660 3.220878 5.574908 6.166605 7.508086 3.142150 1.092102 2.180109 4.351427 3.861594 2.166574 2.796725 4.462408 4.615021 5.561278 5.686040 6.490699 6.076093 7.268760 0.000000 6.099778 8.056552 3.252247 2.055081 4.951717 4.894246 6.654021 3.199286 2.202858 1.088397 4.243495 4.131661 2.683060 4.186130 5.364872 4.241024 6.409077 5.487854 6.049883 6.439872 5.976484 2.815990 0.000000 5.094756 6.480301 2.804174 2.088439 4.874329 5.149728 6.388555 2.723039 2.183224 1.094112 4.180848 3.016095 3.470969 4.707722 4.114129 3.020101 4.964192 4.089709 5.681264 4.933309 6.042205 2.389378 1.790754 0.000000 4.277145 7.862334 2.655773 2.549445 2.080659 2.625594 4.246487 2.146673 3.367010 3.578225 1.088116 3.478727 3.356509 3.922362 4.267163 4.372925 5.571646 5.653364 3.325627 6.138895 3.846764 4.377519 4.051513 4.429584 0.000000 2.753048 6.805044 2.610901 3.324658 2.066797 3.298482 3.943566 2.163357 3.900640 4.311314 1.087353 2.852832 4.315062 4.534593 3.073014 4.032302 4.327421 5.063435 2.685212 5.162843 4.139538 4.659745 5.102452 4.864989 1.773400 0.000000 5.558810 9.181508 2.715655 2.835700 4.496443 4.684799 6.623027 3.159630 2.141874 2.726503 3.370399 4.654327 1.095305 2.169287 5.581990 5.431322 6.923381 6.799665 5.775826 7.428081 5.995759 3.057863 2.725741 3.787417 2.635796 3.953690 0.000000 6.347212 9.698169 3.374918 3.680693 5.996656 6.186752 8.073527 4.155766 2.124018 2.809212 4.834898 5.427321 1.095561 2.164390 6.318100 6.083301 7.568647 7.369982 7.215990 8.010818 7.460561 2.481792 2.561487 3.636570 4.290908 5.365932 1.763209 0.000000 5.479422 9.781937 3.335189 4.948550 6.620832 7.259750 8.775491 4.661780 2.801082 4.255896 5.196443 5.738018 2.175254 1.094875 6.097073 6.790483 7.342899 7.935614 7.650920 8.158039 8.497160 2.608099 4.576541 4.853119 4.830406 5.215419 3.082200 2.522771 0.000000 6.280416 10.746146 3.974494 5.126131 6.451856 6.890976 8.643656 5.012227 3.491812 4.723608 5.117404 6.369702 2.173177 1.093257 6.900308 7.404256 8.251174 8.682021 7.619032 9.035998 8.187966 3.791974 4.802687 5.594849 4.419600 5.227927 2.515626 2.503930 1.769317 0.000000 4.554413 9.286064 2.678453 4.365985 5.304724 6.034173 7.468128 3.811148 2.825874 4.212791 3.875709 5.026623 2.176308 1.093093 5.344539 6.227067 6.690777 7.424014 6.316650 7.602146 7.248996 3.174694 4.678806 4.980860 3.444737 3.750729 2.525049 3.078812 1.769263 1.767167 0.000000 4.913666 4.865611 3.823439 2.323056 3.513149 3.672772 4.211971 2.688544 4.130591 3.020508 3.665967 2.137937 5.308022 6.478379 3.367852 1.081342 3.857209 2.135937 3.850733 3.366206 4.055750 4.668746 3.635260 2.701120 4.319148 4.412290 5.151749 5.775890 6.880256 7.342633 6.378101 0.000000 2.786042 2.861123 5.062158 5.846844 5.469631 6.613408 5.824745 4.746734 6.214641 6.303070 5.271119 3.419499 7.498800 7.769530 2.152845 3.857141 1.081257 3.402985 4.924489 2.154021 6.730571 6.232839 7.364521 5.904976 6.309289 4.879626 7.697277 8.326759 7.817047 8.796217 7.157446 4.938441 0.000000 5.625926 2.880639 5.673081 4.722003 5.183925 5.498215 5.024635 4.682165 6.168165 5.220873 5.561794 3.419499 7.523390 8.544988 3.862312 2.152760 3.403974 1.082030 4.882794 2.154605 5.370109 6.429622 5.897777 4.562575 6.437161 6.006794 7.498999 8.004188 8.785221 9.503819 8.342646 2.465935 4.299335 0.000000 3.561929 5.408209 4.600851 4.508296 2.130709 3.237221 2.153478 3.569754 5.867269 5.746613 2.832641 3.170225 6.607526 7.059042 3.103802 3.711205 3.626445 4.165914 1.078489 4.112027 3.156678 6.559463 6.557667 5.968436 3.775840 2.610003 6.195469 7.565824 7.669182 7.798040 6.328150 4.259483 4.127331 4.949784 0.000000 7.199899 7.761231 6.528517 4.914406 3.134877 2.099219 2.153762 5.177897 7.107036 6.288415 4.484177 5.372138 7.486157 8.477396 6.263032 5.065727 6.823315 5.726290 3.140394 6.567651 1.078733 8.077049 6.489150 6.688266 4.710260 5.183014 6.667998 8.095725 9.335988 8.938795 8.132469 4.649744 7.669087 5.863590 4.169679 0.000000 C14H15Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3392176 0.2002719 0.1614172 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= 584 584 584 584 584 MxSgAt= 36 MxSgA2= 36. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2030.6277052929 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 -0.0443803901 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2028.4711423567 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 -0.0444079806 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2034.3900278826 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 -0.0450163130 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2032.4054499786 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 -0.0445620268 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2033.7295332060 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 -0.0447287606 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2032.1171388436 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 -0.0446271306 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2033.0307335590 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 -0.0447184625 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2032.3938339541 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 -0.0446719584 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2031.8632442275 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 -0.0446554819 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2030.2792101354 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 -0.0445877865 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2031.2897810471 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 -0.0446304887 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2031.3867041908 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 -0.0446327456 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2031.2792632009 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 -0.0446309859 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2031.2029719532 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 -0.0446300436 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2031.0789072674 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 -0.0446257004 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2031.1782706623 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 -0.0446328576 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2031.2388426697 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 -0.0446392563 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2031.2435615110 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 -0.0446410419 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2031.2441812803 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 -0.0446415291 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2031.2174853915 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 -0.0446342022 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2031.2418029854 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 -0.0446408973 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 568 RedAO= T EigKep= 2.37D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 6.78D-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= 584 584 584 584 584 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.44245673277 -1777.64269487997 -0.200238147208 -1777.90698432098 -0.264289441007 -1777.92136780783 -0.014383486846 -1777.93162525079 -0.010257442962 -1777.93198199509 -0.000356744303 -1777.93201992275 -0.000037927657 -1777.93202256921 -0.000002646465 -1777.93202281511 -0.000000245892 -1777.93202284013 -0.000000025018 -1777.93202284256 -0.000000002435 -1777.93202284300 -0.000000000439 -1777.93202284310 -0.000000000105 -1777.93202284308 0.000000000029 -1777.93202284309 -0.000000000017 -1777.93202284 15 1.772932265594e+03 -8.299277172535e+03 2.691631972253e+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. 1.50007502e+00 -1.42249419e+00 -6.27749803e-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 -0.005200415 -0.000795400 -0.015353296 0.014665974 -0.004460217 -0.000532664 -0.004323525 -0.003406156 -0.014324110 -0.000600972 0.009543597 0.011391992 -0.004117882 -0.005571613 -0.010749417 -0.013007336 0.002750271 0.013900914 0.013879402 0.006975006 0.001451989 0.010992477 0.007210411 -0.004176474 -0.008460632 -0.007910112 0.007354898 -0.004423090 -0.010347135 0.007693524 -0.007218406 0.001176436 -0.005837369 0.000821418 -0.001438372 0.001144428 -0.003406725 0.001505651 0.001905570 -0.002044416 -0.000254313 -0.002810788 0.003564337 0.000188974 0.005138896 -0.001122626 0.000676832 0.004933867 0.002191334 -0.001774680 -0.004247044 0.001552781 0.000619086 0.004817790 0.004618598 -0.005249158 -0.016111416 -0.007522132 0.002387499 0.000057633 0.005894922 0.010493350 0.014335383 0.000843485 0.000089743 -0.001076995 -0.000515281 0.001293534 -0.000532267 0.001844561 0.000833998 -0.001224465 -0.000403072 -0.001888778 0.001876793 0.001089842 -0.001485594 0.000158002 0.002076647 0.001131896 -0.000050198 -0.000370209 -0.001358701 0.001418994 0.000480452 -0.002418199 -0.000385965 -0.002224275 0.000930098 0.000081648 0.001727039 0.001216261 -0.001220706 -0.001868425 0.000509198 -0.000163946 0.000313714 -0.000120593 -0.000386869 0.001063668 -0.000193659 0.000636675 -0.000833373 -0.001234364 0.000203098 0.000042141 0.000375201 0.000681898 0.016111416 0.005538299 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1777.93700581641 -1777.93703529427 -0.000029477857 -1777.93703530002 -0.000000005751 -1777.93703565521 -0.000000355192 -1777.93703566842 -0.000000013208 -1777.93703567192 -0.000000003498 -1777.93703567238 -0.000000000462 -1777.93703567240 -0.000000000025 -1777.93703567243 -0.000000000029 -1777.93703567 9 1.772214025763e+03 -8.247557420855e+03 2.666202833846e+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) PT163481.700S Sat Aug 28 04:24:19 2021 1.43624642e+00 -1.56085507e+00 -7.52081280e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1777.9370357 4.698E-9 2.087E-6 1.4967257,-7.0554713,5.5587455,1.2002018,-2.4212533,-7.8788316 C01 [X(C14H15Cl2N3O2)] -1.5594075 -1.6040738 0.2447327 -0.000002281 0.000002385 -0.000001332 -0.000001249 -0.000001658 -0.000006436 -0.000003018 -0.000000590 -0.000000352 0.000001403 -0.000000843 -0.000000196 0.000001261 0.000000622 0.000003758 0.000002150 -0.000002193 0.000001847 0.000000723 -0.000001055 0.000002202 0.000002418 0.000001756 0.000001821 0.000000824 0.000000974 -0.000001323 0.000000508 -0.000001855 0.000000382 -0.000001103 0.000000349 0.000001231 -0.000000913 -0.000000074 -0.000001216 -0.000000472 0.000001127 0.000002141 -0.000001455 0.000002829 0.000002084 -0.000001656 0.000001148 -0.000003328 0.000000769 -0.000002055 -0.000002111 -0.000001650 0.000000410 -0.000003483 0.000000136 -0.000002182 -0.000003589 0.000000422 -0.000000486 0.000000723 -0.000000251 -0.000001464 -0.000004803 0.000003264 -0.000001085 0.000003659 -0.000000970 0.000000687 -0.000000922 0.000001494 -0.000001890 0.000000432 0.000000836 -0.000001516 -0.000001811 0.000000638 0.000001140 0.000003229 -0.000000725 0.000001742 0.000001990 0.000000512 0.000000820 0.000002897 0.000000223 0.000000544 0.000001744 -0.000001938 0.000003161 0.000001025 -0.000001200 0.000003206 0.000003446 -0.000001814 0.000003459 0.000002265 0.000001431 -0.000002713 -0.000001514 -0.000002460 0.000001167 -0.000004591 0.000001208 -0.000003566 -0.000004202 -0.000000340 0.000000576 0.000000759 0.000003278 -0.000002879 0.000003576 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ14 PAULAPLA Optimization etaconazole_RS CONF72 water EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization etaconazole_RS CONF72 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/CONF72/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 1.7663 1.7616 1.4249 1.4573 1.4138 1.4413 1.363 1.4536 1.345 1.3209 1.3262 1.3628 1.5423 1.5384 1.5239 1.5235 1.0921 1.0884 1.0941 1.0881 1.0874 1.4007 1.398 1.5283 1.0953 1.0956 1.0949 1.0933 1.0931 1.3925 1.3903 1.0813 1.3886 1.0813 1.3881 1.082 1.0785 1.0787 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 36 109.28 106.3453 122.3046 109.4453 127.861 102.5929 102.6138 106.3905 108.0743 110.7263 107.9292 111.1346 112.3401 102.0443 110.677 106.7538 114.1858 111.8326 110.777 102.2963 107.8409 110.1601 113.9322 111.9607 110.2699 112.9046 109.0439 107.9906 108.1503 109.4914 109.2104 123.9773 118.8854 117.063 113.0233 108.6453 107.2563 110.4593 110.0571 107.1819 110.9595 110.8911 111.1512 107.9181 107.9252 107.8551 122.2684 115.7044 122.0217 122.3536 118.5941 119.0522 118.6229 120.4649 120.9116 118.475 120.5828 120.9417 110.438 122.7092 126.8507 118.8554 119.6866 121.4576 114.9022 121.7155 123.3807 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -6.2331 -121.9249 114.6401 -16.1714 105.7184 -133.6459 27.8388 143.6285 -92.7718 -37.2883 -157.7065 81.9049 174.1817 0.822 -84.6806 35.5578 154.1178 87.3807 -152.3809 -33.8209 -0.9309 179.5522 -173.8196 6.6635 -0.4731 179.0757 0.5934 -179.9146 -0.0585 -179.5988 -175.721 63.53 -55.3745 69.5974 -51.1516 -170.056 -53.2687 -174.0177 67.0778 51.6076 -131.6217 169.6249 -13.6043 -69.3322 107.4386 31.9334 148.0245 -85.9857 -87.5134 28.5777 154.5675 145.6994 -98.2095 27.7803 59.5187 -63.4525 -179.001 173.975 51.0037 -64.5448 -58.6928 178.336 62.7875 -1.4006 177.7154 -178.2255 0.8905 -177.8612 2.0379 -0.8682 179.031 58.5808 178.5044 -61.5245 -179.4607 -59.5371 60.4341 -61.3055 58.6181 178.5892 178.7426 -0.9771 -0.4279 179.8525 0.3805 -179.8684 -179.5182 0.2329 -179.8598 -0.1001 -0.1414 179.6182 179.8818 0.1242 0.1317 -179.626 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00116 0.00243 0.00329 0.00393 0.00648 0.00818 0.00840 0.01180 0.01388 0.01719 0.01815 0.02109 0.02402 0.02469 0.02581 0.02702 0.03004 0.03491 0.03546 0.03731 0.03817 0.04181 0.04334 0.04359 0.04483 0.04538 0.05048 0.05675 0.05793 0.06067 0.06408 0.06688 0.07058 0.07268 0.08129 0.08561 0.09207 0.10149 0.10644 0.10823 0.11259 0.11276 0.11871 0.12014 0.12032 0.12311 0.12548 0.13398 0.14076 0.14633 0.15359 0.15452 0.15717 0.18204 0.18844 0.19542 0.19909 0.20619 0.20887 0.22262 0.22578 0.23651 0.23898 0.24456 0.25089 0.25313 0.26053 0.26308 0.28110 0.28535 0.29151 0.29891 0.30916 0.31684 0.32592 0.32969 0.33252 0.33414 0.33518 0.33919 0.34203 0.34335 0.34892 0.34961 0.35300 0.36201 0.36432 0.36493 0.36880 0.37191 0.37504 0.38575 0.38690 0.41136 0.41820 0.42895 0.45561 0.46456 0.48783 0.50439 0.54734 0.55814 Angle between quadratic step and forces= 68.54 degrees. 1 2 0.00001279 0.00000000 0.00000000 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 3.33788 3.32901 2.69259 2.75391 2.67166 2.72376 2.57564 2.74691 2.54171 2.49621 2.50612 2.57537 2.91451 2.90716 2.87978 2.87894 2.06377 2.05677 2.06757 2.05624 2.05480 2.64694 2.64186 2.88816 2.06983 2.07031 2.06901 2.06596 2.06565 2.63135 2.62723 2.04344 2.62401 2.04328 2.62322 2.04474 2.03805 2.03851 1.90730 1.85608 2.13462 1.91018 2.23160 1.79058 1.79095 1.85687 1.88625 1.93254 1.88372 1.93966 1.96070 1.78101 1.93168 1.86320 1.99292 1.95185 1.93342 1.78541 1.88218 1.92266 1.98849 1.95408 1.92457 1.97056 1.90317 1.88479 1.88758 1.91098 1.90608 2.16381 2.07494 2.04314 1.97263 1.89622 1.87198 1.92788 1.92086 1.87068 1.93661 1.93541 1.93995 1.88353 1.88365 1.88243 2.13399 2.01942 2.12968 2.13547 2.06986 2.07785 2.07036 2.10251 2.11031 2.06778 2.10457 2.11083 1.92751 2.14168 2.21396 2.07442 2.08892 2.11983 2.00542 2.12434 2.15340 -0.10879 -2.12799 2.00085 -0.28224 1.84513 -2.33256 0.48588 2.50679 -1.61917 -0.65080 -2.75250 1.42951 3.04004 0.01435 -1.47796 0.62060 2.68986 1.52508 -2.65955 -0.59029 -0.01625 3.13378 -3.03372 0.11630 -0.00826 3.12546 0.01036 -3.14010 -0.00102 -3.13459 -3.06691 1.10881 -0.96647 1.21470 -0.89276 -2.96804 -0.92971 -3.03718 1.17073 0.90072 -2.29723 2.96051 -0.23744 -1.21008 1.87516 0.55734 2.58351 -1.50073 -1.52740 0.49877 2.69771 2.54293 -1.71408 0.48486 1.03880 -1.10746 -3.12416 3.03644 0.89018 -1.12652 -1.02438 3.11255 1.09585 -0.02444 3.10172 -3.11062 0.01554 -3.10426 0.03557 -0.01515 3.12468 1.02243 3.11549 -1.07380 -3.13218 -1.03912 1.05477 -1.06998 1.02308 3.11697 3.11965 -0.01705 -0.00747 3.13902 0.00664 -3.13930 -3.13318 0.00406 -3.13914 -0.00175 -0.00247 3.13493 3.13953 0.00217 0.00230 -3.13506 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00002 0.00003 0.00003 0.00003 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 3.33787 3.32901 2.69260 2.75390 2.67166 2.72376 2.57564 2.74691 2.54171 2.49621 2.50612 2.57537 2.91450 2.90715 2.87978 2.87894 2.06377 2.05677 2.06757 2.05624 2.05480 2.64694 2.64186 2.88816 2.06983 2.07031 2.06901 2.06596 2.06565 2.63135 2.62723 2.04344 2.62401 2.04328 2.62322 2.04474 2.03805 2.03851 1.90729 1.85608 2.13462 1.91018 2.23159 1.79058 1.79095 1.85686 1.88625 1.93254 1.88372 1.93967 1.96071 1.78101 1.93168 1.86321 1.99292 1.95184 1.93342 1.78540 1.88218 1.92265 1.98849 1.95408 1.92458 1.97055 1.90317 1.88479 1.88758 1.91098 1.90609 2.16381 2.07494 2.04314 1.97263 1.89622 1.87198 1.92788 1.92086 1.87068 1.93661 1.93541 1.93995 1.88353 1.88365 1.88243 2.13399 2.01942 2.12968 2.13547 2.06986 2.07785 2.07036 2.10251 2.11030 2.06778 2.10457 2.11083 1.92750 2.14168 2.21396 2.07442 2.08893 2.11983 2.00542 2.12434 2.15340 -0.10879 -2.12799 2.00085 -0.28224 1.84513 -2.33256 0.48588 2.50679 -1.61917 -0.65081 -2.75250 1.42950 3.04005 0.01435 -1.47794 0.62062 2.68988 1.52511 -2.65952 -0.59026 -0.01625 3.13377 -3.03374 0.11629 -0.00826 3.12546 0.01036 -3.14010 -0.00102 -3.13459 -3.06690 1.10882 -0.96646 1.21472 -0.89275 -2.96803 -0.92971 -3.03717 1.17073 0.90072 -2.29724 2.96051 -0.23744 -1.21007 1.87516 0.55735 2.58352 -1.50073 -1.52740 0.49877 2.69772 2.54294 -1.71407 0.48487 1.03880 -1.10745 -3.12416 3.03644 0.89019 -1.12651 -1.02439 3.11255 1.09585 -0.02445 3.10172 -3.11063 0.01554 -3.10426 0.03557 -0.01515 3.12468 1.02242 3.11548 -1.07381 -3.13219 -1.03912 1.05477 -1.06999 1.02307 3.11696 3.11965 -0.01705 -0.00747 3.13902 0.00664 -3.13930 -3.13318 0.00406 -3.13914 -0.00175 -0.00247 3.13493 3.13953 0.00217 0.00230 -3.13507 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000064 0.000013 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.244360e-11 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 1.7663 1.7616 1.4249 1.4573 1.4138 1.4413 1.363 1.4536 1.345 1.3209 1.3262 1.3628 1.5423 1.5384 1.5239 1.5235 1.0921 1.0884 1.0941 1.0881 1.0874 1.4007 1.398 1.5283 1.0953 1.0956 1.0949 1.0933 1.0931 1.3925 1.3903 1.0813 1.3886 1.0813 1.3881 1.082 1.0785 1.0787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 109.28 106.3453 122.3046 109.4453 127.861 102.5929 102.6138 106.3905 108.0743 110.7263 107.9292 111.1346 112.3401 102.0443 110.677 106.7538 114.1858 111.8326 110.777 102.2963 107.8409 110.1601 113.9322 111.9607 110.2699 112.9046 109.0439 107.9906 108.1503 109.4914 109.2104 123.9773 118.8854 117.063 113.0233 108.6453 107.2563 110.4593 110.0571 107.1819 110.9595 110.8911 111.1512 107.9181 107.9252 107.8551 122.2684 115.7044 122.0217 122.3536 118.5941 119.0522 118.6229 120.4649 120.9116 118.475 120.5828 120.9417 110.438 122.7092 126.8507 118.8554 119.6866 121.4576 114.9022 121.7155 123.3807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -6.2331 -121.9249 114.6401 -16.1714 105.7184 -133.6459 27.8388 143.6285 -92.7718 -37.2883 -157.7065 81.9049 174.1817 0.822 -84.6806 35.5578 154.1178 87.3807 -152.3809 -33.8209 -0.9309 179.5522 -173.8196 6.6635 -0.4731 179.0757 0.5934 -179.9146 -0.0585 -179.5988 -175.721 63.53 -55.3745 69.5974 -51.1516 -170.056 -53.2687 -174.0177 67.0778 51.6076 -131.6217 169.6249 -13.6043 -69.3322 107.4386 31.9334 148.0245 -85.9857 -87.5134 28.5777 154.5675 145.6994 -98.2095 27.7803 59.5187 -63.4525 -179.001 173.975 51.0037 -64.5448 -58.6928 178.336 62.7875 -1.4006 177.7154 -178.2255 0.8905 -177.8612 2.0379 -0.8682 179.031 58.5808 178.5044 -61.5245 -179.4607 -59.5371 60.4341 -61.3055 58.6181 178.5892 178.7426 -0.9771 -0.4279 179.8525 0.3805 -179.8684 -179.5182 0.2329 -179.8598 -0.1001 -0.1414 179.6182 179.8818 0.1242 0.1317 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2031.2418029854 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 -0.0446408973 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.381724 0.000000 3.048001 6.785191 0.000000 4.597883 6.707256 2.272856 0.000000 4.252337 6.576773 3.707830 2.968938 0.000000 5.560750 7.322493 4.540348 3.156184 1.362972 0.000000 5.525785 6.250138 5.698380 4.702161 2.193983 2.262344 0.000000 3.211049 6.098740 1.424857 1.413782 2.497335 3.283745 4.375929 0.000000 4.425175 7.625895 1.457304 2.309842 4.651885 5.161427 6.652555 2.350569 0.000000 5.048424 7.154990 2.317947 1.441350 4.364763 4.578431 6.110239 2.285436 1.523915 0.000000 3.446345 6.816353 2.402593 2.391633 1.453602 2.467440 3.603947 1.542290 3.443972 3.549345 0.000000 2.779144 4.562139 2.438937 2.435953 2.964749 3.867298 4.193473 1.538401 3.408470 3.130535 2.559111 0.000000 5.371966 9.053916 2.452054 3.126025 5.128872 5.480747 7.264460 3.310414 1.523470 2.558440 3.871473 4.656889 0.000000 5.327720 9.705045 2.973081 4.368801 5.836893 6.397929 8.023560 4.133503 2.545209 3.916417 4.440660 5.402953 1.528346 0.000000 1.766328 4.011212 3.030795 3.757094 3.706657 4.845153 4.690435 2.595604 4.228645 4.305842 3.266141 1.400700 5.466538 5.893504 0.000000 4.046786 4.015327 3.581728 2.741690 3.471486 3.997577 4.144509 2.529616 4.191185 3.408470 3.524163 1.398014 5.486310 6.463084 2.387100 0.000000 2.681858 2.718916 4.364770 4.870409 4.684094 5.743703 5.125012 3.876061 5.452187 5.371249 4.528442 2.443204 6.776680 7.223310 1.392450 2.775899 0.000000 4.544150 2.729933 4.769187 4.125789 4.497143 5.037766 4.623086 3.831394 5.422315 4.671557 4.720117 2.442850 6.792003 7.700888 2.780300 1.390270 2.422170 0.000000 4.252075 5.884737 4.576628 4.007655 1.345014 2.210732 1.326183 3.361366 5.677322 5.368439 2.514342 3.229469 6.321398 6.944853 3.605029 3.573003 4.250084 4.222650 0.000000 3.983838 1.761637 5.063485 4.995305 5.000161 5.807379 5.080595 4.337241 5.937557 5.500737 5.110741 2.800530 7.332501 8.011495 2.391547 2.387482 1.388565 1.388150 4.510448 0.000000 6.135239 7.096925 5.604703 4.208235 2.094664 1.320936 1.362828 4.259650 6.316288 5.632313 3.495291 4.444523 6.758591 7.665884 5.271878 4.318955 5.904703 5.058546 2.098913 5.794332 0.000000 4.584514 7.666865 2.057660 3.220878 5.574908 6.166605 7.508086 3.142150 1.092102 2.180109 4.351427 3.861594 2.166574 2.796725 4.462408 4.615021 5.561278 5.686040 6.490699 6.076093 7.268760 0.000000 6.099778 8.056552 3.252247 2.055081 4.951717 4.894246 6.654021 3.199286 2.202858 1.088397 4.243495 4.131661 2.683060 4.186130 5.364872 4.241024 6.409077 5.487854 6.049883 6.439872 5.976484 2.815990 0.000000 5.094756 6.480301 2.804174 2.088439 4.874329 5.149728 6.388555 2.723039 2.183224 1.094112 4.180848 3.016095 3.470969 4.707722 4.114129 3.020101 4.964192 4.089709 5.681264 4.933309 6.042205 2.389378 1.790754 0.000000 4.277145 7.862334 2.655773 2.549445 2.080659 2.625594 4.246487 2.146673 3.367010 3.578225 1.088116 3.478727 3.356509 3.922362 4.267163 4.372925 5.571646 5.653364 3.325627 6.138895 3.846764 4.377519 4.051513 4.429584 0.000000 2.753048 6.805044 2.610901 3.324658 2.066797 3.298482 3.943566 2.163357 3.900640 4.311314 1.087353 2.852832 4.315062 4.534593 3.073014 4.032302 4.327421 5.063435 2.685212 5.162843 4.139538 4.659745 5.102452 4.864989 1.773400 0.000000 5.558810 9.181508 2.715655 2.835700 4.496443 4.684799 6.623027 3.159630 2.141874 2.726503 3.370399 4.654327 1.095305 2.169287 5.581990 5.431322 6.923381 6.799665 5.775826 7.428081 5.995759 3.057863 2.725741 3.787417 2.635796 3.953690 0.000000 6.347212 9.698169 3.374918 3.680693 5.996656 6.186752 8.073527 4.155766 2.124018 2.809212 4.834898 5.427321 1.095561 2.164390 6.318100 6.083301 7.568647 7.369982 7.215990 8.010818 7.460561 2.481792 2.561487 3.636570 4.290908 5.365932 1.763209 0.000000 5.479422 9.781937 3.335189 4.948550 6.620832 7.259750 8.775491 4.661780 2.801082 4.255896 5.196443 5.738018 2.175254 1.094875 6.097073 6.790483 7.342899 7.935614 7.650920 8.158039 8.497160 2.608099 4.576541 4.853119 4.830406 5.215419 3.082200 2.522771 0.000000 6.280416 10.746146 3.974494 5.126131 6.451856 6.890976 8.643656 5.012227 3.491812 4.723608 5.117404 6.369702 2.173177 1.093257 6.900308 7.404256 8.251174 8.682021 7.619032 9.035998 8.187966 3.791974 4.802687 5.594849 4.419600 5.227927 2.515626 2.503930 1.769317 0.000000 4.554413 9.286064 2.678453 4.365985 5.304724 6.034173 7.468128 3.811148 2.825874 4.212791 3.875709 5.026623 2.176308 1.093093 5.344539 6.227067 6.690777 7.424014 6.316650 7.602146 7.248996 3.174694 4.678806 4.980860 3.444737 3.750729 2.525049 3.078812 1.769263 1.767167 0.000000 4.913666 4.865611 3.823439 2.323056 3.513149 3.672772 4.211971 2.688544 4.130591 3.020508 3.665967 2.137937 5.308022 6.478379 3.367852 1.081342 3.857209 2.135937 3.850733 3.366206 4.055750 4.668746 3.635260 2.701120 4.319148 4.412290 5.151749 5.775890 6.880256 7.342633 6.378101 0.000000 2.786042 2.861123 5.062158 5.846844 5.469631 6.613408 5.824745 4.746734 6.214641 6.303070 5.271119 3.419499 7.498800 7.769530 2.152845 3.857141 1.081257 3.402985 4.924489 2.154021 6.730571 6.232839 7.364521 5.904976 6.309289 4.879626 7.697277 8.326759 7.817047 8.796217 7.157446 4.938441 0.000000 5.625926 2.880639 5.673081 4.722003 5.183925 5.498215 5.024635 4.682165 6.168165 5.220873 5.561794 3.419499 7.523390 8.544988 3.862312 2.152760 3.403974 1.082030 4.882794 2.154605 5.370109 6.429622 5.897777 4.562575 6.437161 6.006794 7.498999 8.004188 8.785221 9.503819 8.342646 2.465935 4.299335 0.000000 3.561929 5.408209 4.600851 4.508296 2.130709 3.237221 2.153478 3.569754 5.867269 5.746613 2.832641 3.170225 6.607526 7.059042 3.103802 3.711205 3.626445 4.165914 1.078489 4.112027 3.156678 6.559463 6.557667 5.968436 3.775840 2.610003 6.195469 7.565824 7.669182 7.798040 6.328150 4.259483 4.127331 4.949784 0.000000 7.199899 7.761231 6.528517 4.914406 3.134877 2.099219 2.153762 5.177897 7.107036 6.288415 4.484177 5.372138 7.486157 8.477396 6.263032 5.065727 6.823315 5.726290 3.140394 6.567651 1.078733 8.077049 6.489150 6.688266 4.710260 5.183014 6.667998 8.095725 9.335988 8.938795 8.132469 4.649744 7.669087 5.863590 4.169679 0.000000 C14H15Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3392176 0.2002719 0.1614172 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= 2.37D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 6.78D-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= 584 584 584 584 584 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93703567244 -1777.93703567 1 1.772214026521e+03 -8.247557419440e+03 2.666202831672e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11121 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 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= 2.35D+02 5.22D+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= 5.09D+01 1.16D+00. 108 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 3.67D-01 4.78D-02. 108 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 2.48D-03 3.23D-03. 108 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 7.23D-06 2.24D-04. 97 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 1.52D-08 1.15D-05. 48 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 2.49D-11 4.92D-07. 3 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 3.45D-14 2.19D-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 296.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 344.017 0.323 260.790 5.571 -36.246 285.922 358.663 1.534 272.988 5.245 -45.764 310.068 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT79361.500S Sat Aug 28 05:19:40 2021 1.43624662e+00 -1.56085503e+00 -7.52081853e-01 3.44017147e+02 3.22668064e-01 2.60789992e+02 5.57051476e+00 -3.62460598e+01 2.85922217e+02 0.0013 0.0017 0.0018 6.5018 9.4324 16.5766 21.4200 28.4448 45.6867 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 21.0987 27.9367 45.6143 73.5559 78.5438 82.4242 103.8084 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1.3016 4.6791 5.5827 6.8398 6.2320 5.7279 2.6551 7.1259 2.5556 3.0976 3.0932 5.4869 5.8215 4.7926 3.9006 3.9088 5.8373 3.8660 5.5667 3.8477 2.5845 6.2689 2.1359 7.6944 1.4349 1.6872 1.4658 1.4486 2.6179 6.8796 1.4233 3.0755 2.1067 1.5393 2.3341 2.6533 5.5388 4.5679 3.8884 2.1554 3.7691 1.7751 2.8048 2.1373 1.8626 1.7525 2.0251 3.1135 2.2364 1.5577 1.7576 1.9302 1.3657 1.5246 2.4259 2.2436 2.9179 1.3045 1.3630 1.7262 1.9132 1.2473 1.5683 2.5883 1.2605 1.1237 2.4767 1.0424 1.0688 2.3794 1.0987 3.4383 7.6475 6.4173 1.0404 1.0560 1.0676 1.0989 1.0902 1.1007 1.1023 1.0601 1.1020 1.1078 1.0903 1.0936 1.0943 1.0950 1.0986 0.0012 0.0042 0.0080 0.0163 0.0185 0.0126 0.0318 0.0241 0.0605 0.1140 0.1346 0.1185 0.2065 0.0472 0.1990 0.2772 0.4230 0.4303 0.4267 0.2436 0.6816 0.2619 0.3764 0.3933 0.8438 0.9673 0.9095 0.8934 1.0119 1.5952 1.0821 1.7293 1.2495 0.8443 2.1945 0.8023 2.9717 0.5980 0.7227 0.6796 0.6726 1.2343 3.3328 0.6971 1.5895 1.1986 0.8868 1.3870 1.5996 3.4655 2.8697 2.5382 1.4554 2.6140 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-0.000001660 -0.000006436 -0.000003023 -0.000000582 -0.000000344 0.000001397 -0.000000835 -0.000000186 0.000001236 0.000000633 0.000003771 0.000002161 -0.000002171 0.000001877 0.000000722 -0.000001053 0.000002198 0.000002450 0.000001736 0.000001776 0.000000846 0.000000966 -0.000001321 0.000000498 -0.000001871 0.000000382 -0.000001113 0.000000326 0.000001227 -0.000000913 -0.000000054 -0.000001207 -0.000000472 0.000001130 0.000002147 -0.000001457 0.000002833 0.000002077 -0.000001665 0.000001145 -0.000003305 0.000000769 -0.000002063 -0.000002112 -0.000001639 0.000000413 -0.000003461 0.000000131 -0.000002185 -0.000003606 0.000000468 -0.000000483 0.000000716 -0.000000274 -0.000001457 -0.000004805 0.000003234 -0.000001106 0.000003646 -0.000000971 0.000000691 -0.000000922 0.000001494 -0.000001887 0.000000431 0.000000833 -0.000001508 -0.000001813 0.000000631 0.000001145 0.000003231 -0.000000725 0.000001742 0.000001985 0.000000511 0.000000823 0.000002897 0.000000220 0.000000543 0.000001746 -0.000001938 0.000003156 0.000001024 -0.000001202 0.000003207 0.000003447 -0.000001813 0.000003459 0.000002264 0.000001434 -0.000002715 -0.000001520 -0.000002462 0.000001168 -0.000004589 0.000001207 -0.000003566 -0.000004204 -0.000000338 0.000000571 0.000000751 0.000003279 -0.000002880 0.000003573 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 28-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/water/CONF72/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 CONF72 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 2031.2418029854 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 -0.0446408973 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.381724 0.000000 3.048001 6.785191 0.000000 4.597883 6.707256 2.272856 0.000000 4.252337 6.576773 3.707830 2.968938 0.000000 5.560750 7.322493 4.540348 3.156184 1.362972 0.000000 5.525785 6.250138 5.698380 4.702161 2.193983 2.262344 0.000000 3.211049 6.098740 1.424857 1.413782 2.497335 3.283745 4.375929 0.000000 4.425175 7.625895 1.457304 2.309842 4.651885 5.161427 6.652555 2.350569 0.000000 5.048424 7.154990 2.317947 1.441350 4.364763 4.578431 6.110239 2.285436 1.523915 0.000000 3.446345 6.816353 2.402593 2.391633 1.453602 2.467440 3.603947 1.542290 3.443972 3.549345 0.000000 2.779144 4.562139 2.438937 2.435953 2.964749 3.867298 4.193473 1.538401 3.408470 3.130535 2.559111 0.000000 5.371966 9.053916 2.452054 3.126025 5.128872 5.480747 7.264460 3.310414 1.523470 2.558440 3.871473 4.656889 0.000000 5.327720 9.705045 2.973081 4.368801 5.836893 6.397929 8.023560 4.133503 2.545209 3.916417 4.440660 5.402953 1.528346 0.000000 1.766328 4.011212 3.030795 3.757094 3.706657 4.845153 4.690435 2.595604 4.228645 4.305842 3.266141 1.400700 5.466538 5.893504 0.000000 4.046786 4.015327 3.581728 2.741690 3.471486 3.997577 4.144509 2.529616 4.191185 3.408470 3.524163 1.398014 5.486310 6.463084 2.387100 0.000000 2.681858 2.718916 4.364770 4.870409 4.684094 5.743703 5.125012 3.876061 5.452187 5.371249 4.528442 2.443204 6.776680 7.223310 1.392450 2.775899 0.000000 4.544150 2.729933 4.769187 4.125789 4.497143 5.037766 4.623086 3.831394 5.422315 4.671557 4.720117 2.442850 6.792003 7.700888 2.780300 1.390270 2.422170 0.000000 4.252075 5.884737 4.576628 4.007655 1.345014 2.210732 1.326183 3.361366 5.677322 5.368439 2.514342 3.229469 6.321398 6.944853 3.605029 3.573003 4.250084 4.222650 0.000000 3.983838 1.761637 5.063485 4.995305 5.000161 5.807379 5.080595 4.337241 5.937557 5.500737 5.110741 2.800530 7.332501 8.011495 2.391547 2.387482 1.388565 1.388150 4.510448 0.000000 6.135239 7.096925 5.604703 4.208235 2.094664 1.320936 1.362828 4.259650 6.316288 5.632313 3.495291 4.444523 6.758591 7.665884 5.271878 4.318955 5.904703 5.058546 2.098913 5.794332 0.000000 4.584514 7.666865 2.057660 3.220878 5.574908 6.166605 7.508086 3.142150 1.092102 2.180109 4.351427 3.861594 2.166574 2.796725 4.462408 4.615021 5.561278 5.686040 6.490699 6.076093 7.268760 0.000000 6.099778 8.056552 3.252247 2.055081 4.951717 4.894246 6.654021 3.199286 2.202858 1.088397 4.243495 4.131661 2.683060 4.186130 5.364872 4.241024 6.409077 5.487854 6.049883 6.439872 5.976484 2.815990 0.000000 5.094756 6.480301 2.804174 2.088439 4.874329 5.149728 6.388555 2.723039 2.183224 1.094112 4.180848 3.016095 3.470969 4.707722 4.114129 3.020101 4.964192 4.089709 5.681264 4.933309 6.042205 2.389378 1.790754 0.000000 4.277145 7.862334 2.655773 2.549445 2.080659 2.625594 4.246487 2.146673 3.367010 3.578225 1.088116 3.478727 3.356509 3.922362 4.267163 4.372925 5.571646 5.653364 3.325627 6.138895 3.846764 4.377519 4.051513 4.429584 0.000000 2.753048 6.805044 2.610901 3.324658 2.066797 3.298482 3.943566 2.163357 3.900640 4.311314 1.087353 2.852832 4.315062 4.534593 3.073014 4.032302 4.327421 5.063435 2.685212 5.162843 4.139538 4.659745 5.102452 4.864989 1.773400 0.000000 5.558810 9.181508 2.715655 2.835700 4.496443 4.684799 6.623027 3.159630 2.141874 2.726503 3.370399 4.654327 1.095305 2.169287 5.581990 5.431322 6.923381 6.799665 5.775826 7.428081 5.995759 3.057863 2.725741 3.787417 2.635796 3.953690 0.000000 6.347212 9.698169 3.374918 3.680693 5.996656 6.186752 8.073527 4.155766 2.124018 2.809212 4.834898 5.427321 1.095561 2.164390 6.318100 6.083301 7.568647 7.369982 7.215990 8.010818 7.460561 2.481792 2.561487 3.636570 4.290908 5.365932 1.763209 0.000000 5.479422 9.781937 3.335189 4.948550 6.620832 7.259750 8.775491 4.661780 2.801082 4.255896 5.196443 5.738018 2.175254 1.094875 6.097073 6.790483 7.342899 7.935614 7.650920 8.158039 8.497160 2.608099 4.576541 4.853119 4.830406 5.215419 3.082200 2.522771 0.000000 6.280416 10.746146 3.974494 5.126131 6.451856 6.890976 8.643656 5.012227 3.491812 4.723608 5.117404 6.369702 2.173177 1.093257 6.900308 7.404256 8.251174 8.682021 7.619032 9.035998 8.187966 3.791974 4.802687 5.594849 4.419600 5.227927 2.515626 2.503930 1.769317 0.000000 4.554413 9.286064 2.678453 4.365985 5.304724 6.034173 7.468128 3.811148 2.825874 4.212791 3.875709 5.026623 2.176308 1.093093 5.344539 6.227067 6.690777 7.424014 6.316650 7.602146 7.248996 3.174694 4.678806 4.980860 3.444737 3.750729 2.525049 3.078812 1.769263 1.767167 0.000000 4.913666 4.865611 3.823439 2.323056 3.513149 3.672772 4.211971 2.688544 4.130591 3.020508 3.665967 2.137937 5.308022 6.478379 3.367852 1.081342 3.857209 2.135937 3.850733 3.366206 4.055750 4.668746 3.635260 2.701120 4.319148 4.412290 5.151749 5.775890 6.880256 7.342633 6.378101 0.000000 2.786042 2.861123 5.062158 5.846844 5.469631 6.613408 5.824745 4.746734 6.214641 6.303070 5.271119 3.419499 7.498800 7.769530 2.152845 3.857141 1.081257 3.402985 4.924489 2.154021 6.730571 6.232839 7.364521 5.904976 6.309289 4.879626 7.697277 8.326759 7.817047 8.796217 7.157446 4.938441 0.000000 5.625926 2.880639 5.673081 4.722003 5.183925 5.498215 5.024635 4.682165 6.168165 5.220873 5.561794 3.419499 7.523390 8.544988 3.862312 2.152760 3.403974 1.082030 4.882794 2.154605 5.370109 6.429622 5.897777 4.562575 6.437161 6.006794 7.498999 8.004188 8.785221 9.503819 8.342646 2.465935 4.299335 0.000000 3.561929 5.408209 4.600851 4.508296 2.130709 3.237221 2.153478 3.569754 5.867269 5.746613 2.832641 3.170225 6.607526 7.059042 3.103802 3.711205 3.626445 4.165914 1.078489 4.112027 3.156678 6.559463 6.557667 5.968436 3.775840 2.610003 6.195469 7.565824 7.669182 7.798040 6.328150 4.259483 4.127331 4.949784 0.000000 7.199899 7.761231 6.528517 4.914406 3.134877 2.099219 2.153762 5.177897 7.107036 6.288415 4.484177 5.372138 7.486157 8.477396 6.263032 5.065727 6.823315 5.726290 3.140394 6.567651 1.078733 8.077049 6.489150 6.688266 4.710260 5.183014 6.667998 8.095725 9.335988 8.938795 8.132469 4.649744 7.669087 5.863590 4.169679 0.000000 C14H15Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3392176 0.2002719 0.1614172 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= 2.37D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 6.78D-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= 584 584 584 584 584 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93703567231 -1777.93703567 1 1.772214025198e+03 -8.247557419501e+03 2.666202833057e+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. PT849.800S Sat Aug 28 05:20:22 2021 GINC-DEPAZ14 PAULAPLA 28-Aug-2021 0 Wavefunction etaconazole_RSCONF72 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9370357 RMSD=4.016e-09 Dipole=-1.5594075,-1.6040739,0.2447322 Quadrupole=1.4967263,-7.0554724,5.5587461,1.2002008,-2.4212531,-7.8788332 PG=C01 [X(C14H15Cl2N3O2)] 0 0.0334120832 -0.7477923436 -2.6343151083 0 4.6131648422 -1.8019649945 -0.0118091954 0 -2.0873703917 -0.8259148961 -0.4465109908 0 -1.6176549719 0.1117388953 1.5699337602 0 -0.4184151527 2.4299781863 0.1549492295 0 -0.6560261226 3.1069301002 1.3138149716 0 1.4282607484 3.5462288674 0.5516035507 0 -1.1908837739 0.0560971187 0.2232528066 0 -2.9845361695 -1.432043729 0.5289054101 0 -2.2662692976 -1.14629785 1.8422064269 0 -1.3587625048 1.4627491401 -0.3865051561 0 0.2558351021 -0.4568783283 0.1205969398 0 -4.3763667401 -0.8200677388 0.4327104378 0 -5.0133104713 -0.9972413542 -0.9452422926 0 0.8757645283 -0.8152143015 -1.0832478255 0 1.0356067513 -0.5149234916 1.2794883127 0 2.203733213 -1.2308638576 -1.1347455346 0 2.3639178427 -0.9249936259 1.2626886625 0 0.8287834655 2.697024694 -0.2719508339 0 2.9314768103 -1.2805659967 0.0467920048 0 0.475614999 3.7617873019 1.5020246071 0 -3.0151193598 -2.5009075721 0.3069118798 0 -2.9349424788 -1.0004334534 2.6884973317 0 -1.5206638766 -1.912174201 2.0758446234 0 -2.3727411779 1.8013553509 -0.1835521531 0 -1.206888804 1.4124527647 -1.4620241082 0 -4.3102594459 0.242493816 0.6901726077 0 -4.9962059465 -1.3004798461 1.1977317755 0 -5.092134237 -2.0574703308 -1.2068753156 0 -6.019201955 -0.569584165 -0.9676634703 0 -4.4215125608 -0.50266815 -1.7198545914 0 0.5863945599 -0.2282933877 2.2204193771 0 2.6564936906 -1.5040062919 -2.0778878508 0 2.9405303635 -0.9611258047 2.1775660548 0 1.2423437031 2.2656498938 -1.1697383671 0 0.6166241532 4.4196771757 2.3452102658 Gaussian 16 28-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/water/CONF72/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 CONF72 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 2031.2418029854 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 -0.0446408973 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.381724 0.000000 3.048001 6.785191 0.000000 4.597883 6.707256 2.272856 0.000000 4.252337 6.576773 3.707830 2.968938 0.000000 5.560750 7.322493 4.540348 3.156184 1.362972 0.000000 5.525785 6.250138 5.698380 4.702161 2.193983 2.262344 0.000000 3.211049 6.098740 1.424857 1.413782 2.497335 3.283745 4.375929 0.000000 4.425175 7.625895 1.457304 2.309842 4.651885 5.161427 6.652555 2.350569 0.000000 5.048424 7.154990 2.317947 1.441350 4.364763 4.578431 6.110239 2.285436 1.523915 0.000000 3.446345 6.816353 2.402593 2.391633 1.453602 2.467440 3.603947 1.542290 3.443972 3.549345 0.000000 2.779144 4.562139 2.438937 2.435953 2.964749 3.867298 4.193473 1.538401 3.408470 3.130535 2.559111 0.000000 5.371966 9.053916 2.452054 3.126025 5.128872 5.480747 7.264460 3.310414 1.523470 2.558440 3.871473 4.656889 0.000000 5.327720 9.705045 2.973081 4.368801 5.836893 6.397929 8.023560 4.133503 2.545209 3.916417 4.440660 5.402953 1.528346 0.000000 1.766328 4.011212 3.030795 3.757094 3.706657 4.845153 4.690435 2.595604 4.228645 4.305842 3.266141 1.400700 5.466538 5.893504 0.000000 4.046786 4.015327 3.581728 2.741690 3.471486 3.997577 4.144509 2.529616 4.191185 3.408470 3.524163 1.398014 5.486310 6.463084 2.387100 0.000000 2.681858 2.718916 4.364770 4.870409 4.684094 5.743703 5.125012 3.876061 5.452187 5.371249 4.528442 2.443204 6.776680 7.223310 1.392450 2.775899 0.000000 4.544150 2.729933 4.769187 4.125789 4.497143 5.037766 4.623086 3.831394 5.422315 4.671557 4.720117 2.442850 6.792003 7.700888 2.780300 1.390270 2.422170 0.000000 4.252075 5.884737 4.576628 4.007655 1.345014 2.210732 1.326183 3.361366 5.677322 5.368439 2.514342 3.229469 6.321398 6.944853 3.605029 3.573003 4.250084 4.222650 0.000000 3.983838 1.761637 5.063485 4.995305 5.000161 5.807379 5.080595 4.337241 5.937557 5.500737 5.110741 2.800530 7.332501 8.011495 2.391547 2.387482 1.388565 1.388150 4.510448 0.000000 6.135239 7.096925 5.604703 4.208235 2.094664 1.320936 1.362828 4.259650 6.316288 5.632313 3.495291 4.444523 6.758591 7.665884 5.271878 4.318955 5.904703 5.058546 2.098913 5.794332 0.000000 4.584514 7.666865 2.057660 3.220878 5.574908 6.166605 7.508086 3.142150 1.092102 2.180109 4.351427 3.861594 2.166574 2.796725 4.462408 4.615021 5.561278 5.686040 6.490699 6.076093 7.268760 0.000000 6.099778 8.056552 3.252247 2.055081 4.951717 4.894246 6.654021 3.199286 2.202858 1.088397 4.243495 4.131661 2.683060 4.186130 5.364872 4.241024 6.409077 5.487854 6.049883 6.439872 5.976484 2.815990 0.000000 5.094756 6.480301 2.804174 2.088439 4.874329 5.149728 6.388555 2.723039 2.183224 1.094112 4.180848 3.016095 3.470969 4.707722 4.114129 3.020101 4.964192 4.089709 5.681264 4.933309 6.042205 2.389378 1.790754 0.000000 4.277145 7.862334 2.655773 2.549445 2.080659 2.625594 4.246487 2.146673 3.367010 3.578225 1.088116 3.478727 3.356509 3.922362 4.267163 4.372925 5.571646 5.653364 3.325627 6.138895 3.846764 4.377519 4.051513 4.429584 0.000000 2.753048 6.805044 2.610901 3.324658 2.066797 3.298482 3.943566 2.163357 3.900640 4.311314 1.087353 2.852832 4.315062 4.534593 3.073014 4.032302 4.327421 5.063435 2.685212 5.162843 4.139538 4.659745 5.102452 4.864989 1.773400 0.000000 5.558810 9.181508 2.715655 2.835700 4.496443 4.684799 6.623027 3.159630 2.141874 2.726503 3.370399 4.654327 1.095305 2.169287 5.581990 5.431322 6.923381 6.799665 5.775826 7.428081 5.995759 3.057863 2.725741 3.787417 2.635796 3.953690 0.000000 6.347212 9.698169 3.374918 3.680693 5.996656 6.186752 8.073527 4.155766 2.124018 2.809212 4.834898 5.427321 1.095561 2.164390 6.318100 6.083301 7.568647 7.369982 7.215990 8.010818 7.460561 2.481792 2.561487 3.636570 4.290908 5.365932 1.763209 0.000000 5.479422 9.781937 3.335189 4.948550 6.620832 7.259750 8.775491 4.661780 2.801082 4.255896 5.196443 5.738018 2.175254 1.094875 6.097073 6.790483 7.342899 7.935614 7.650920 8.158039 8.497160 2.608099 4.576541 4.853119 4.830406 5.215419 3.082200 2.522771 0.000000 6.280416 10.746146 3.974494 5.126131 6.451856 6.890976 8.643656 5.012227 3.491812 4.723608 5.117404 6.369702 2.173177 1.093257 6.900308 7.404256 8.251174 8.682021 7.619032 9.035998 8.187966 3.791974 4.802687 5.594849 4.419600 5.227927 2.515626 2.503930 1.769317 0.000000 4.554413 9.286064 2.678453 4.365985 5.304724 6.034173 7.468128 3.811148 2.825874 4.212791 3.875709 5.026623 2.176308 1.093093 5.344539 6.227067 6.690777 7.424014 6.316650 7.602146 7.248996 3.174694 4.678806 4.980860 3.444737 3.750729 2.525049 3.078812 1.769263 1.767167 0.000000 4.913666 4.865611 3.823439 2.323056 3.513149 3.672772 4.211971 2.688544 4.130591 3.020508 3.665967 2.137937 5.308022 6.478379 3.367852 1.081342 3.857209 2.135937 3.850733 3.366206 4.055750 4.668746 3.635260 2.701120 4.319148 4.412290 5.151749 5.775890 6.880256 7.342633 6.378101 0.000000 2.786042 2.861123 5.062158 5.846844 5.469631 6.613408 5.824745 4.746734 6.214641 6.303070 5.271119 3.419499 7.498800 7.769530 2.152845 3.857141 1.081257 3.402985 4.924489 2.154021 6.730571 6.232839 7.364521 5.904976 6.309289 4.879626 7.697277 8.326759 7.817047 8.796217 7.157446 4.938441 0.000000 5.625926 2.880639 5.673081 4.722003 5.183925 5.498215 5.024635 4.682165 6.168165 5.220873 5.561794 3.419499 7.523390 8.544988 3.862312 2.152760 3.403974 1.082030 4.882794 2.154605 5.370109 6.429622 5.897777 4.562575 6.437161 6.006794 7.498999 8.004188 8.785221 9.503819 8.342646 2.465935 4.299335 0.000000 3.561929 5.408209 4.600851 4.508296 2.130709 3.237221 2.153478 3.569754 5.867269 5.746613 2.832641 3.170225 6.607526 7.059042 3.103802 3.711205 3.626445 4.165914 1.078489 4.112027 3.156678 6.559463 6.557667 5.968436 3.775840 2.610003 6.195469 7.565824 7.669182 7.798040 6.328150 4.259483 4.127331 4.949784 0.000000 7.199899 7.761231 6.528517 4.914406 3.134877 2.099219 2.153762 5.177897 7.107036 6.288415 4.484177 5.372138 7.486157 8.477396 6.263032 5.065727 6.823315 5.726290 3.140394 6.567651 1.078733 8.077049 6.489150 6.688266 4.710260 5.183014 6.667998 8.095725 9.335988 8.938795 8.132469 4.649744 7.669087 5.863590 4.169679 0.000000 C14H15Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3392176 0.2002719 0.1614172 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= 2.37D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 6.78D-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= 584 584 584 584 584 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93703567231 -1777.93703567 1 1.772214025198e+03 -8.247557419501e+03 2.666202833057e+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 5.0110 247.43 0.0013 0.000 83 86 0.23453 84 86 0.37171 85 87 0.54596 -1777.75288604 2 Singlet-A 5.4463 227.65 0.0590 0.000 83 86 0.35083 84 86 -0.31927 84 87 -0.17736 85 86 0.47550 3 Singlet-A 5.5303 224.19 0.0615 0.000 83 86 0.40580 84 86 -0.29072 84 87 0.25717 85 86 -0.40011 4 Singlet-A 5.5957 221.57 0.0102 0.000 83 87 0.51189 84 87 -0.44092 85 86 -0.12658 85 87 0.11540 5 Singlet-A 5.7583 215.32 0.0005 0.000 85 88 -0.24415 85 89 0.64186 6 Singlet-A 5.9445 208.57 0.0507 0.000 81 86 -0.15170 82 86 0.63744 83 86 -0.17882 85 87 0.10734 7 Singlet-A 5.9838 207.20 0.2121 0.000 81 86 0.24373 81 87 0.12101 82 86 0.25877 83 86 0.17744 84 86 0.25662 84 87 -0.10380 85 87 -0.24741 85 88 0.35391 85 89 0.17134 8 Singlet-A 6.0196 205.97 0.0046 0.000 81 86 -0.13696 83 88 -0.10845 83 89 0.28692 84 88 -0.15634 84 89 0.46118 85 88 0.32786 9 Singlet-A 6.0306 205.59 0.0379 0.000 81 86 0.37707 83 89 0.18911 84 86 0.12058 84 87 -0.10388 84 88 -0.10831 84 89 0.25904 85 88 -0.37258 85 89 -0.16394 10 Singlet-A 6.0499 204.94 0.0398 0.000 81 87 -0.13943 82 87 0.58263 83 87 -0.24319 84 87 -0.13147 85 86 -0.10843 85 88 0.13530 PT38645.400S Sat Aug 28 05:47:23 2021 GINC-DEPAZ14 PAULAPLA 28-Aug-2021 0 Electronic spectrum etaconazole_RS CONF72 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9370357 RMSD=4.038e-09 PG=C01 [X(C14H15Cl2N3O2)] 0 0.0334120832 -0.7477923436 -2.6343151083 0 4.6131648422 -1.8019649945 -0.0118091954 0 -2.0873703917 -0.8259148961 -0.4465109908 0 -1.6176549719 0.1117388953 1.5699337602 0 -0.4184151527 2.4299781863 0.1549492295 0 -0.6560261226 3.1069301002 1.3138149716 0 1.4282607484 3.5462288674 0.5516035507 0 -1.1908837739 0.0560971187 0.2232528066 0 -2.9845361695 -1.432043729 0.5289054101 0 -2.2662692976 -1.14629785 1.8422064269 0 -1.3587625048 1.4627491401 -0.3865051561 0 0.2558351021 -0.4568783283 0.1205969398 0 -4.3763667401 -0.8200677388 0.4327104378 0 -5.0133104713 -0.9972413542 -0.9452422926 0 0.8757645283 -0.8152143015 -1.0832478255 0 1.0356067513 -0.5149234916 1.2794883127 0 2.203733213 -1.2308638576 -1.1347455346 0 2.3639178427 -0.9249936259 1.2626886625 0 0.8287834655 2.697024694 -0.2719508339 0 2.9314768103 -1.2805659967 0.0467920048 0 0.475614999 3.7617873019 1.5020246071 0 -3.0151193598 -2.5009075721 0.3069118798 0 -2.9349424788 -1.0004334534 2.6884973317 0 -1.5206638766 -1.912174201 2.0758446234 0 -2.3727411779 1.8013553509 -0.1835521531 0 -1.206888804 1.4124527647 -1.4620241082 0 -4.3102594459 0.242493816 0.6901726077 0 -4.9962059465 -1.3004798461 1.1977317755 0 -5.092134237 -2.0574703308 -1.2068753156 0 -6.019201955 -0.569584165 -0.9676634703 0 -4.4215125608 -0.50266815 -1.7198545914 0 0.5863945599 -0.2282933877 2.2204193771 0 2.6564936906 -1.5040062919 -2.0778878508 0 2.9405303635 -0.9611258047 2.1775660548 0 1.2423437031 2.2656498938 -1.1697383671 0 0.6166241532 4.4196771757 2.3452102658 Gaussian 16 28-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/water/CONF72/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 CONF72 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 2031.2418029854 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 -0.0446408973 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.381724 0.000000 3.048001 6.785191 0.000000 4.597883 6.707256 2.272856 0.000000 4.252337 6.576773 3.707830 2.968938 0.000000 5.560750 7.322493 4.540348 3.156184 1.362972 0.000000 5.525785 6.250138 5.698380 4.702161 2.193983 2.262344 0.000000 3.211049 6.098740 1.424857 1.413782 2.497335 3.283745 4.375929 0.000000 4.425175 7.625895 1.457304 2.309842 4.651885 5.161427 6.652555 2.350569 0.000000 5.048424 7.154990 2.317947 1.441350 4.364763 4.578431 6.110239 2.285436 1.523915 0.000000 3.446345 6.816353 2.402593 2.391633 1.453602 2.467440 3.603947 1.542290 3.443972 3.549345 0.000000 2.779144 4.562139 2.438937 2.435953 2.964749 3.867298 4.193473 1.538401 3.408470 3.130535 2.559111 0.000000 5.371966 9.053916 2.452054 3.126025 5.128872 5.480747 7.264460 3.310414 1.523470 2.558440 3.871473 4.656889 0.000000 5.327720 9.705045 2.973081 4.368801 5.836893 6.397929 8.023560 4.133503 2.545209 3.916417 4.440660 5.402953 1.528346 0.000000 1.766328 4.011212 3.030795 3.757094 3.706657 4.845153 4.690435 2.595604 4.228645 4.305842 3.266141 1.400700 5.466538 5.893504 0.000000 4.046786 4.015327 3.581728 2.741690 3.471486 3.997577 4.144509 2.529616 4.191185 3.408470 3.524163 1.398014 5.486310 6.463084 2.387100 0.000000 2.681858 2.718916 4.364770 4.870409 4.684094 5.743703 5.125012 3.876061 5.452187 5.371249 4.528442 2.443204 6.776680 7.223310 1.392450 2.775899 0.000000 4.544150 2.729933 4.769187 4.125789 4.497143 5.037766 4.623086 3.831394 5.422315 4.671557 4.720117 2.442850 6.792003 7.700888 2.780300 1.390270 2.422170 0.000000 4.252075 5.884737 4.576628 4.007655 1.345014 2.210732 1.326183 3.361366 5.677322 5.368439 2.514342 3.229469 6.321398 6.944853 3.605029 3.573003 4.250084 4.222650 0.000000 3.983838 1.761637 5.063485 4.995305 5.000161 5.807379 5.080595 4.337241 5.937557 5.500737 5.110741 2.800530 7.332501 8.011495 2.391547 2.387482 1.388565 1.388150 4.510448 0.000000 6.135239 7.096925 5.604703 4.208235 2.094664 1.320936 1.362828 4.259650 6.316288 5.632313 3.495291 4.444523 6.758591 7.665884 5.271878 4.318955 5.904703 5.058546 2.098913 5.794332 0.000000 4.584514 7.666865 2.057660 3.220878 5.574908 6.166605 7.508086 3.142150 1.092102 2.180109 4.351427 3.861594 2.166574 2.796725 4.462408 4.615021 5.561278 5.686040 6.490699 6.076093 7.268760 0.000000 6.099778 8.056552 3.252247 2.055081 4.951717 4.894246 6.654021 3.199286 2.202858 1.088397 4.243495 4.131661 2.683060 4.186130 5.364872 4.241024 6.409077 5.487854 6.049883 6.439872 5.976484 2.815990 0.000000 5.094756 6.480301 2.804174 2.088439 4.874329 5.149728 6.388555 2.723039 2.183224 1.094112 4.180848 3.016095 3.470969 4.707722 4.114129 3.020101 4.964192 4.089709 5.681264 4.933309 6.042205 2.389378 1.790754 0.000000 4.277145 7.862334 2.655773 2.549445 2.080659 2.625594 4.246487 2.146673 3.367010 3.578225 1.088116 3.478727 3.356509 3.922362 4.267163 4.372925 5.571646 5.653364 3.325627 6.138895 3.846764 4.377519 4.051513 4.429584 0.000000 2.753048 6.805044 2.610901 3.324658 2.066797 3.298482 3.943566 2.163357 3.900640 4.311314 1.087353 2.852832 4.315062 4.534593 3.073014 4.032302 4.327421 5.063435 2.685212 5.162843 4.139538 4.659745 5.102452 4.864989 1.773400 0.000000 5.558810 9.181508 2.715655 2.835700 4.496443 4.684799 6.623027 3.159630 2.141874 2.726503 3.370399 4.654327 1.095305 2.169287 5.581990 5.431322 6.923381 6.799665 5.775826 7.428081 5.995759 3.057863 2.725741 3.787417 2.635796 3.953690 0.000000 6.347212 9.698169 3.374918 3.680693 5.996656 6.186752 8.073527 4.155766 2.124018 2.809212 4.834898 5.427321 1.095561 2.164390 6.318100 6.083301 7.568647 7.369982 7.215990 8.010818 7.460561 2.481792 2.561487 3.636570 4.290908 5.365932 1.763209 0.000000 5.479422 9.781937 3.335189 4.948550 6.620832 7.259750 8.775491 4.661780 2.801082 4.255896 5.196443 5.738018 2.175254 1.094875 6.097073 6.790483 7.342899 7.935614 7.650920 8.158039 8.497160 2.608099 4.576541 4.853119 4.830406 5.215419 3.082200 2.522771 0.000000 6.280416 10.746146 3.974494 5.126131 6.451856 6.890976 8.643656 5.012227 3.491812 4.723608 5.117404 6.369702 2.173177 1.093257 6.900308 7.404256 8.251174 8.682021 7.619032 9.035998 8.187966 3.791974 4.802687 5.594849 4.419600 5.227927 2.515626 2.503930 1.769317 0.000000 4.554413 9.286064 2.678453 4.365985 5.304724 6.034173 7.468128 3.811148 2.825874 4.212791 3.875709 5.026623 2.176308 1.093093 5.344539 6.227067 6.690777 7.424014 6.316650 7.602146 7.248996 3.174694 4.678806 4.980860 3.444737 3.750729 2.525049 3.078812 1.769263 1.767167 0.000000 4.913666 4.865611 3.823439 2.323056 3.513149 3.672772 4.211971 2.688544 4.130591 3.020508 3.665967 2.137937 5.308022 6.478379 3.367852 1.081342 3.857209 2.135937 3.850733 3.366206 4.055750 4.668746 3.635260 2.701120 4.319148 4.412290 5.151749 5.775890 6.880256 7.342633 6.378101 0.000000 2.786042 2.861123 5.062158 5.846844 5.469631 6.613408 5.824745 4.746734 6.214641 6.303070 5.271119 3.419499 7.498800 7.769530 2.152845 3.857141 1.081257 3.402985 4.924489 2.154021 6.730571 6.232839 7.364521 5.904976 6.309289 4.879626 7.697277 8.326759 7.817047 8.796217 7.157446 4.938441 0.000000 5.625926 2.880639 5.673081 4.722003 5.183925 5.498215 5.024635 4.682165 6.168165 5.220873 5.561794 3.419499 7.523390 8.544988 3.862312 2.152760 3.403974 1.082030 4.882794 2.154605 5.370109 6.429622 5.897777 4.562575 6.437161 6.006794 7.498999 8.004188 8.785221 9.503819 8.342646 2.465935 4.299335 0.000000 3.561929 5.408209 4.600851 4.508296 2.130709 3.237221 2.153478 3.569754 5.867269 5.746613 2.832641 3.170225 6.607526 7.059042 3.103802 3.711205 3.626445 4.165914 1.078489 4.112027 3.156678 6.559463 6.557667 5.968436 3.775840 2.610003 6.195469 7.565824 7.669182 7.798040 6.328150 4.259483 4.127331 4.949784 0.000000 7.199899 7.761231 6.528517 4.914406 3.134877 2.099219 2.153762 5.177897 7.107036 6.288415 4.484177 5.372138 7.486157 8.477396 6.263032 5.065727 6.823315 5.726290 3.140394 6.567651 1.078733 8.077049 6.489150 6.688266 4.710260 5.183014 6.667998 8.095725 9.335988 8.938795 8.132469 4.649744 7.669087 5.863590 4.169679 0.000000 C14H15Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3392176 0.2002719 0.1614172 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= 1.01D-06 NBF= 970 NBsUse= 967 1.00D-06 EigRej= 4.47D-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= 1082 1082 1082 1082 1082 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.94112389154 -1778.00493265835 -0.063808766806 -1778.00487330234 0.000059356011 -1778.00539033777 -0.000517035432 -1778.00542442387 -0.000034086100 -1778.00542832339 -0.000003899516 -1778.00542876294 -0.000000439556 -1778.00542879793 -0.000000034991 -1778.00542880278 -0.000000004847 -1778.00542880318 -0.000000000402 -1778.00542880331 -0.000000000127 -1778.00542880318 0.000000000133 -1778.00542880 12 1.771904831894e+03 -8.247672803620e+03 2.666559017348e+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. PT34829S Sat Aug 28 06:11:41 2021 GINC-DEPAZ14 PAULAPLA 28-Aug-2021 0 Single Point etaconazole_RS CONF72 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1778.0054288 RMSD=6.833e-09 Dipole=-1.5481607,-1.5680894,0.2301545 Quadrupole=1.3001246,-6.8054807,5.5053561,1.1708792,-2.3348778,-7.6925596 PG=C01 [X(C14H15Cl2N3O2)] 0 0.0334120832 -0.7477923436 -2.6343151083 0 4.6131648422 -1.8019649945 -0.0118091954 0 -2.0873703917 -0.8259148961 -0.4465109908 0 -1.6176549719 0.1117388953 1.5699337602 0 -0.4184151527 2.4299781863 0.1549492295 0 -0.6560261226 3.1069301002 1.3138149716 0 1.4282607484 3.5462288674 0.5516035507 0 -1.1908837739 0.0560971187 0.2232528066 0 -2.9845361695 -1.432043729 0.5289054101 0 -2.2662692976 -1.14629785 1.8422064269 0 -1.3587625048 1.4627491401 -0.3865051561 0 0.2558351021 -0.4568783283 0.1205969398 0 -4.3763667401 -0.8200677388 0.4327104378 0 -5.0133104713 -0.9972413542 -0.9452422926 0 0.8757645283 -0.8152143015 -1.0832478255 0 1.0356067513 -0.5149234916 1.2794883127 0 2.203733213 -1.2308638576 -1.1347455346 0 2.3639178427 -0.9249936259 1.2626886625 0 0.8287834655 2.697024694 -0.2719508339 0 2.9314768103 -1.2805659967 0.0467920048 0 0.475614999 3.7617873019 1.5020246071 0 -3.0151193598 -2.5009075721 0.3069118798 0 -2.9349424788 -1.0004334534 2.6884973317 0 -1.5206638766 -1.912174201 2.0758446234 0 -2.3727411779 1.8013553509 -0.1835521531 0 -1.206888804 1.4124527647 -1.4620241082 0 -4.3102594459 0.242493816 0.6901726077 0 -4.9962059465 -1.3004798461 1.1977317755 0 -5.092134237 -2.0574703308 -1.2068753156 0 -6.019201955 -0.569584165 -0.9676634703 0 -4.4215125608 -0.50266815 -1.7198545914 0 0.5863945599 -0.2282933877 2.2204193771 0 2.6564936906 -1.5040062919 -2.0778878508 0 2.9405303635 -0.9611258047 2.1775660548 0 1.2423437031 2.2656498938 -1.1697383671 0 0.6166241532 4.4196771757 2.3452102658