Gaussian 16 GINC-CIBELES2-307 PAULAPLA Optimization etaconazole_RS CONF6 gas EM64L-G16RevC.01 31-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 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-2616256/Gau-32226.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2616256/" chk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/gas/CONF6/opt-b3l #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 CONF6 gas 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 1.7289 1.7244 1.402 1.4236 1.3899 1.4088 1.3366 1.4367 1.342 1.3094 1.3075 1.3504 1.5313 1.5271 1.535 1.5186 1.0964 1.0904 1.0959 1.0874 1.0911 1.3935 1.3907 1.5211 1.0943 1.094 1.0891 1.0911 1.0894 1.3859 1.3838 1.0805 1.3834 1.0805 1.383 1.0806 1.0786 1.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 109.0156 105.5357 120.9557 109.6099 129.2148 102.6992 102.6359 105.6365 108.3892 110.0988 108.4019 112.4355 111.6288 102.8244 110.0374 109.0954 113.8295 111.097 109.6995 103.2029 108.619 111.3247 113.3112 111.7446 108.5513 111.3377 107.7623 109.8704 110.5842 108.764 108.4779 122.9962 119.7035 117.2487 113.5584 109.1357 107.7429 110.2405 109.5278 106.3567 111.5847 111.4576 110.8769 107.647 107.5832 107.4941 121.8905 116.455 121.6513 122.2025 119.0874 118.7077 119.286 120.1146 120.5977 118.9235 120.4711 120.6047 110.175 123.2219 126.6028 119.3126 120.0091 120.6781 114.8769 121.7807 123.3417 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -23.8982 -139.9065 97.7316 2.0846 123.6904 -115.9146 37.3464 153.346 -82.7618 -35.0273 -155.5551 84.978 175.5558 0.4655 -97.4732 23.959 141.9703 76.554 -162.0138 -44.0025 -0.5901 179.5902 -175.1544 5.0259 -0.2071 179.4886 0.4261 -179.7618 -0.1331 -179.8235 -66.9431 173.2839 54.262 178.8555 59.0825 -59.9395 54.4817 -65.2913 175.6867 -166.4986 16.1895 -49.008 133.6801 73.0729 -104.239 19.8737 137.1436 -99.8429 -99.1183 18.1515 141.165 136.4534 -106.2768 16.7367 57.5356 -65.8852 179.0277 172.33 48.9092 -66.1779 -62.4941 174.0852 58.998 0.7772 -178.5529 178.1509 -1.1792 178.3906 -1.0289 0.9265 -178.4931 -62.4367 57.9472 177.6567 60.378 -179.238 -59.5286 177.0733 -62.5428 57.1667 -178.7159 0.817 0.6488 -179.8183 -0.1425 -179.8264 179.2792 -0.4047 -179.9996 0.184 0.4698 -179.3466 179.7532 -0.4317 -0.5633 179.2518 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2056.6719581891 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= 1.93D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 8.91D-07 NBFU= 565 Berny optimization. local minimum Step number 16 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00248 0.00361 0.00417 0.00505 0.00953 0.01247 0.01553 0.01882 0.02214 0.02262 0.02280 0.02292 0.02307 0.02310 0.02313 0.02540 0.02607 0.03149 0.03327 0.03647 0.03923 0.04482 0.04627 0.04847 0.04920 0.05259 0.05505 0.05594 0.05633 0.05764 0.06613 0.07792 0.08441 0.09193 0.09332 0.10812 0.10959 0.11301 0.12306 0.12785 0.15480 0.15582 0.15919 0.15997 0.16000 0.16001 0.16006 0.16020 0.16024 0.16383 0.19454 0.20325 0.21826 0.22331 0.22469 0.22537 0.23495 0.24047 0.24805 0.25021 0.26206 0.26888 0.29151 0.29791 0.30341 0.30430 0.31780 0.32814 0.34059 0.34114 0.34206 0.34372 0.34533 0.34691 0.34732 0.34806 0.34904 0.35109 0.35193 0.35895 0.35944 0.35987 0.36209 0.36445 0.37308 0.38985 0.40742 0.40955 0.41981 0.43942 0.44784 0.46230 0.48074 0.48422 0.48538 0.52421 0.53799 0.55413 0.57647 0.63044 0.69970 -7.16839337e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.32301 3.31689 2.68421 2.73117 2.66421 2.70125 2.56951 2.73987 2.55557 2.49791 2.49494 2.57624 2.90047 2.90414 2.92462 2.87577 2.07224 2.05990 2.06962 2.05389 2.05990 2.64728 2.64141 2.89092 2.07041 2.07186 2.06366 2.06841 2.06468 2.63139 2.62635 2.04405 2.62520 2.04273 2.62529 2.04437 2.03748 2.03928 1.88484 1.84312 2.11238 1.91081 2.25419 1.78878 1.79334 1.83316 1.88148 1.92905 1.87996 1.97242 1.96111 1.80164 1.90441 1.89223 2.00414 1.93119 1.92370 1.81797 1.87994 1.92468 1.97653 1.94867 1.91267 1.94575 1.88181 1.92179 1.92005 1.87868 1.91599 2.15655 2.07689 2.04838 1.97088 1.88735 1.88300 1.92860 1.92176 1.86875 1.93244 1.93805 1.93902 1.88201 1.88792 1.88228 2.13261 2.02859 2.12185 2.13337 2.06310 2.08664 2.07835 2.09813 2.10666 2.07052 2.11019 2.10245 1.92511 2.13910 2.21889 2.07866 2.09080 2.11371 2.00664 2.12380 2.15273 -0.54207 -2.54313 1.59059 0.20052 2.33935 -1.84835 0.67575 2.67787 -1.42850 -0.53529 -2.63885 1.55780 3.04774 0.01168 -1.75784 0.35139 2.44140 1.25533 -2.91863 -0.82861 -0.01334 3.11512 -3.03826 0.09020 -0.00667 3.12988 0.00854 -3.11916 -0.00098 -3.13743 -1.18931 3.00716 0.92003 3.12406 1.03734 -1.04979 0.94047 -1.14625 3.04981 -2.92651 0.27276 -0.87782 2.32145 1.25415 -1.82977 0.20215 2.23960 -1.87467 -1.86860 0.16884 2.33777 2.22342 -2.02232 0.14660 1.05220 -1.08744 -3.10309 3.06434 0.92471 -1.09094 -1.02379 3.11976 1.10411 0.01669 -3.10654 3.10148 -0.02175 3.10402 -0.02373 0.01654 -3.11121 -1.04227 1.04787 -3.14047 1.07415 -3.11890 -1.02406 3.13498 -1.05807 1.03677 -3.11171 0.01862 0.01256 -3.14029 -0.00214 -3.13618 3.12543 -0.00861 3.13759 0.00273 0.00731 -3.12754 3.14054 -0.00783 -0.00857 3.12624 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00002 0.00003 0.00000 0.00002 0.00002 0.00002 0.00002 -0.00000 0.00001 0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 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0.00054 0.00053 0.00056 -0.00010 -0.00011 -0.00010 -0.00013 -0.00014 -0.00013 -0.00007 -0.00009 -0.00008 0.00006 -0.00000 0.00010 0.00005 -0.00003 -0.00003 -0.00008 -0.00007 0.00015 0.00014 0.00014 0.00016 0.00015 0.00016 0.00018 0.00017 0.00018 -0.00004 -0.00003 0.00001 0.00002 0.00005 0.00004 0.00004 0.00003 -0.00000 -0.00004 -0.00001 -0.00005 -0.00003 0.00001 -0.00002 0.00002 3.32298 3.31685 2.68421 2.73123 2.66418 2.70123 2.56958 2.73987 2.55559 2.49791 2.49495 2.57627 2.90047 2.90419 2.92466 2.87576 2.07222 2.05989 2.06963 2.05389 2.05991 2.64728 2.64139 2.89091 2.07041 2.07187 2.06366 2.06842 2.06468 2.63139 2.62635 2.04405 2.62522 2.04274 2.62531 2.04437 2.03748 2.03928 1.88478 1.84299 2.11234 1.91077 2.25421 1.78880 1.79334 1.83320 1.88155 1.92899 1.87995 1.97242 1.96109 1.80162 1.90439 1.89221 2.00415 1.93122 1.92372 1.81791 1.87994 1.92469 1.97658 1.94868 1.91267 1.94579 1.88180 1.92180 1.92001 1.87867 1.91599 2.15654 2.07686 2.04842 1.97089 1.88735 1.88296 1.92861 1.92177 1.86875 1.93243 1.93805 1.93902 1.88200 1.88793 1.88228 2.13259 2.02864 2.12182 2.13335 2.06310 2.08665 2.07838 2.09811 2.10665 2.07053 2.11018 2.10245 1.92514 2.13910 2.21886 2.07867 2.09081 2.11368 2.00663 2.12382 2.15272 -0.54201 -2.54310 1.59063 0.20012 2.33895 -1.84876 0.67607 2.67828 -1.42812 -0.53582 -2.63940 1.55725 3.04727 0.01175 -1.75764 0.35156 2.44157 1.25487 -2.91912 -0.82910 -0.01340 3.11518 -3.03772 0.09086 -0.00674 3.12983 0.00856 -3.11927 -0.00094 -3.13742 -1.18939 3.00709 0.91999 3.12391 1.03721 -1.04989 0.94034 -1.14636 3.04972 -2.92657 0.27265 -0.87787 2.32135 1.25407 -1.82990 0.20271 2.24015 -1.87408 -1.86801 0.16943 2.33839 2.22395 -2.02179 0.14716 1.05210 -1.08755 -3.10319 3.06421 0.92456 -1.09108 -1.02386 3.11968 1.10404 0.01674 -3.10654 3.10158 -0.02170 3.10398 -0.02376 0.01646 -3.11128 -1.04212 1.04801 -3.14033 1.07432 -3.11874 -1.02390 3.13516 -1.05790 1.03694 -3.11175 0.01859 0.01257 -3.14027 -0.00209 -3.13614 3.12547 -0.00858 3.13759 0.00269 0.00730 -3.12759 3.14052 -0.00782 -0.00859 3.12626 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000007 0.001673 0.000407 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.481068e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7585 1.7552 1.4204 1.4453 1.4098 1.4294 1.3597 1.4499 1.3524 1.3218 1.3203 1.3633 1.5349 1.5368 1.5476 1.5218 1.0966 1.0901 1.0952 1.0869 1.0901 1.4009 1.3978 1.5298 1.0956 1.0964 1.092 1.0946 1.0926 1.3925 1.3898 1.0817 1.3892 1.081 1.3892 1.0818 1.0782 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 107.9933 105.6033 121.0304 109.4813 129.1555 102.4895 102.751 105.0323 107.8011 110.5266 107.7136 113.0116 112.363 103.2261 109.1147 108.4168 114.8289 110.6493 110.22 104.162 107.7126 110.2761 113.2468 111.6508 109.588 111.4832 107.8199 110.1103 110.0105 107.6404 109.778 123.561 118.997 117.3637 112.9229 108.137 107.8878 110.5008 110.1088 107.0714 110.7206 111.042 111.0976 107.8312 108.1697 107.8466 122.1893 116.2297 121.5733 122.2329 118.2068 119.5556 119.0804 120.2137 120.7026 118.6321 120.9049 120.4615 110.3009 122.5611 127.1331 119.0984 119.7938 121.1066 114.972 121.6847 123.3426 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -31.0582 -145.7104 91.1339 11.4888 134.0347 -105.9029 38.7175 153.4308 -81.8473 -30.67 -151.1949 89.2554 174.6225 0.6692 -100.7168 20.1329 139.8821 71.9252 -167.2251 -47.4759 -0.7642 178.4831 -174.0795 5.1678 -0.3823 179.3287 0.4894 -178.7149 -0.0559 -179.7615 -68.1424 172.2975 52.7139 178.9952 59.4351 -60.1485 53.8848 -65.6752 174.7411 -167.6765 15.6282 -50.2953 133.0093 71.8575 -104.8378 11.5822 128.3194 -107.4106 -107.0631 9.6741 133.9441 127.3923 -115.8705 8.3995 60.2864 -62.3055 -177.7938 175.5736 52.9817 -62.5065 -58.6588 178.7493 63.261 0.9561 -177.9918 177.7016 -1.2463 177.847 -1.3597 0.9475 -178.2592 -59.7174 60.0386 -179.936 61.5445 -178.6995 -58.674 179.621 -60.623 59.4025 -178.2879 1.067 0.7195 -179.9256 -0.1226 -179.6898 179.0737 -0.4935 179.7706 0.1566 0.419 -179.195 179.9398 -0.4489 -0.491 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0448884903 0 0 0 0 0 0 0 0 0 0 0 0 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 5.325336 0.000000 4.509469 6.638554 0.000000 2.969407 6.731109 2.224381 0.000000 4.277889 6.505709 2.897924 3.643251 0.000000 4.218925 5.893599 3.983393 4.478192 1.336644 0.000000 6.197776 6.951470 4.203545 5.606961 2.172783 2.241842 0.000000 3.144120 6.044636 1.402007 1.389893 2.451519 3.311131 4.281756 0.000000 4.991296 7.188425 1.423644 2.308406 4.284187 5.347225 5.599530 2.300663 0.000000 3.978990 6.946154 2.313653 1.408819 4.635827 5.534447 6.344236 2.228336 1.534971 0.000000 3.430815 6.745763 2.380119 2.370725 1.436711 2.413781 3.572793 1.531276 3.526029 3.541757 0.000000 2.734321 4.518322 2.401904 2.425682 2.906372 3.200841 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5.004656 4.790925 4.754267 3.759743 5.612136 4.786837 0.000000 3.951111 1.724391 4.961752 5.046328 4.954308 4.531788 5.690232 4.320267 5.566690 5.331751 5.074825 2.793969 7.058618 7.644399 2.389622 2.382989 1.383368 1.383010 5.617204 0.000000 5.452921 6.194285 4.573824 5.526063 2.066590 1.309446 1.350375 4.238175 5.984535 6.433772 3.445903 4.062356 6.803715 6.743649 4.611422 3.990198 5.069991 4.502996 2.074979 5.014966 0.000000 5.528816 6.886844 2.061584 3.167049 4.896530 5.847954 5.935564 3.007403 1.096403 2.183983 4.345217 3.442603 2.151888 2.812641 4.599179 3.375086 5.455217 4.463389 4.970435 5.387571 6.353353 0.000000 4.576269 7.916943 3.190213 2.038316 5.471598 6.427313 7.244464 3.148668 2.206775 1.090422 4.256569 4.019491 2.635371 4.142880 4.603963 4.845678 5.755251 5.955424 6.066659 6.335703 7.368331 2.863266 0.000000 3.846710 6.245900 2.922369 2.075766 5.139922 5.850852 6.768233 2.710517 2.191726 1.095942 4.163003 2.878702 3.419704 4.685042 3.385841 3.521796 4.306907 4.420431 5.784221 4.743199 6.740451 2.354447 1.774970 0.000000 2.772837 6.707713 3.323637 2.632402 2.049343 2.499731 4.190590 2.167515 4.324384 3.989247 1.087408 2.824229 5.091675 5.805634 3.052959 3.969610 4.284464 4.985855 3.324176 5.104043 3.738361 5.150852 4.620246 4.503747 0.000000 4.230946 7.803214 2.575884 2.613175 2.078509 3.231920 3.975281 2.147118 3.549458 3.685223 1.091078 3.462068 3.861139 4.371774 4.241826 4.351188 5.539709 5.623830 2.766530 6.115313 4.108324 4.507066 4.186677 4.523795 1.767759 0.000000 5.974851 9.128372 2.705797 3.030772 4.860211 6.127924 6.259901 3.396717 2.143131 2.714661 3.920846 4.770648 1.094297 2.159430 5.805202 5.351300 7.068719 6.697620 4.980966 7.442644 6.796171 3.050523 2.587807 3.752540 4.675047 3.324684 0.000000 6.722282 9.192999 3.337061 3.819083 6.046384 7.242195 7.265641 4.236605 2.124989 2.826100 5.196161 5.274343 1.094043 2.150206 6.325897 5.591305 7.422419 6.802180 6.080602 7.619727 7.837557 2.445116 2.582936 3.531100 5.968051 4.838370 1.751777 0.000000 7.046182 8.983929 2.658411 4.430373 4.415950 5.681289 4.917172 3.924937 2.837833 4.219055 4.236241 5.019503 2.172339 1.089138 6.350968 5.020960 7.422214 6.308368 3.848675 7.393326 5.859799 3.227055 4.611865 5.020390 5.287249 3.787073 2.518682 3.067152 0.000000 7.666878 9.011946 3.276628 4.985860 5.678835 6.848341 6.130173 4.649370 2.802756 4.272623 5.423542 5.471159 2.172262 1.091113 6.801082 5.241678 7.727098 6.382512 5.179708 7.535624 7.021118 2.631064 4.597449 4.832158 6.444032 5.160236 3.074940 2.520826 1.759903 0.000000 8.122793 10.309858 3.932394 5.243988 6.031260 7.329079 6.666328 5.146168 3.483814 4.715376 5.601903 6.315621 2.163736 1.089398 7.584131 6.399712 8.695268 7.672510 5.571863 8.723278 7.593926 3.789106 4.737507 5.541842 6.570263 5.007942 2.503000 2.477311 1.757803 1.758395 0.000000 4.866830 4.822163 2.333982 3.838056 3.360985 3.805090 3.835765 2.699955 3.142612 3.839653 3.611672 2.136032 4.391894 4.545209 3.359741 1.080522 3.838554 2.125724 3.382875 3.357246 4.017004 2.907399 4.902520 3.779141 4.349994 4.304916 4.958218 5.124377 4.210972 4.370673 5.627604 0.000000 2.767156 2.836177 5.788327 5.017933 5.477684 4.945278 6.725751 4.708792 6.317252 5.587670 5.246082 3.401420 7.763669 8.639823 2.142653 3.838613 1.080482 3.384713 6.509972 2.145409 5.798164 6.411773 6.405636 5.011015 4.842613 6.274186 7.901100 8.280318 8.420352 8.745015 9.658959 4.918985 0.000000 5.574404 2.851777 4.703121 5.664817 5.062332 4.872513 5.131052 4.668416 5.320432 5.660009 5.498493 3.404185 6.690603 6.886746 3.847598 2.144545 3.384935 1.080618 5.204739 2.145272 4.893065 4.858042 6.724107 5.184805 5.917996 6.405628 7.302990 7.270610 6.608304 6.534435 7.968097 2.450824 4.280320 0.000000 6.096974 7.807291 2.846584 4.515800 2.133191 3.216129 2.134155 3.392016 4.098208 5.064994 2.850471 4.167837 4.330847 3.904734 5.343939 4.171825 6.297714 5.325756 1.078575 6.280543 3.132474 4.598575 5.802554 5.735218 3.824753 2.758407 4.326813 5.413325 2.892813 4.344506 4.604365 3.580306 7.243202 5.686820 0.000000 6.011270 6.128392 5.570510 6.454258 3.105825 2.089347 2.141872 5.180277 6.963004 7.366599 4.429872 4.792577 7.842800 7.765323 5.148958 4.608929 5.359538 4.834018 3.115724 5.206567 1.078500 7.262780 8.327367 7.583619 4.580146 5.136632 7.862305 8.863073 6.880523 7.983565 8.625889 4.724275 5.978012 5.117066 4.143978 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3406644 0.2010473 0.1750338 0 0 0 0 0 0 0 0 0 0 0 0 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 5.380873 0.000000 4.581451 6.694698 0.000000 3.049324 6.812866 2.245893 0.000000 4.300313 6.551288 2.922515 3.670307 0.000000 4.241162 6.003130 4.065026 4.542819 1.359726 0.000000 6.203180 6.913193 4.222343 5.640102 2.193374 2.264368 0.000000 3.194064 6.091715 1.420422 1.409841 2.467374 3.372862 4.294206 0.000000 5.043883 7.127818 1.445272 2.349684 4.334849 5.431984 5.629052 2.318343 0.000000 4.069351 7.020652 2.346812 1.429438 4.683461 5.629928 6.389410 2.261650 1.547643 0.000000 3.468701 6.804794 2.388811 2.379126 1.449876 2.446122 3.605180 1.534865 3.577967 3.570365 0.000000 2.771144 4.556469 2.431093 2.458330 2.933472 3.292556 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5.838519 4.831188 6.869046 2.343220 1.785532 0.000000 2.794245 6.776742 3.330137 2.628192 2.061049 2.516286 4.226236 2.163051 4.363111 4.005736 1.086872 2.841601 5.267330 6.020975 3.078260 3.996370 4.322392 5.024644 3.352221 5.142132 3.768801 5.096322 4.614724 4.515508 0.000000 4.280745 7.852321 2.548216 2.599432 2.092166 3.256992 4.021368 2.134960 3.607671 3.687223 1.090053 3.470064 4.065043 4.655931 4.267131 4.352525 5.569976 5.635263 2.805564 6.133975 4.146618 4.518579 4.138293 4.534035 1.780811 0.000000 6.238890 9.146915 2.661712 3.204833 4.999244 6.302259 6.324268 3.509591 2.134068 2.758568 4.112368 4.828869 1.095615 2.171330 5.932585 5.297422 7.160637 6.638773 5.044668 7.448884 6.922309 3.051398 2.595151 3.769783 4.906028 3.540541 0.000000 6.847736 9.071703 3.352370 3.918625 6.165493 7.382792 7.342347 4.301360 2.131395 2.828528 5.335771 5.247809 1.096380 2.166945 6.329743 5.469535 7.377289 6.647758 6.160185 7.501078 7.949290 2.487572 2.602733 3.469902 6.110224 5.015045 1.762862 0.000000 7.183006 8.778009 2.625311 4.549504 4.588763 5.851522 5.005336 3.996320 2.803316 4.230703 4.449828 4.966339 2.171410 1.092039 6.337024 4.818303 7.338030 6.058775 3.972799 7.204388 5.983859 3.141209 4.609223 5.003425 5.510471 4.087180 2.527256 3.076485 0.000000 7.727474 8.712811 3.336488 5.085838 5.849936 7.014740 6.255866 4.718235 2.811737 4.283714 5.610614 5.387336 2.177338 1.094557 6.722056 5.021521 7.561921 6.082987 5.331133 7.271708 7.160453 2.609467 4.617315 4.789021 6.615356 5.423692 3.084307 2.522010 1.767099 0.000000 8.310729 10.117975 3.931185 5.400136 6.210647 7.513830 6.760848 5.246832 3.491469 4.754565 5.828925 6.295485 2.176542 1.092579 7.607775 6.228293 8.644052 7.444535 5.696555 8.557689 7.729196 3.789040 4.772360 5.532620 6.819495 5.313519 2.515112 2.514121 1.769293 1.767709 0.000000 4.901730 4.867363 2.315073 3.835507 3.388816 3.928735 3.837236 2.682791 3.024186 3.832600 3.614864 2.133778 4.226304 4.302611 3.368186 1.081665 3.854641 2.141172 3.329062 3.371902 4.116744 2.685357 4.876960 3.857295 4.356673 4.278294 4.815402 4.960116 3.927326 4.119433 5.382681 0.000000 2.788921 2.859295 5.833726 5.084626 5.493802 4.994438 6.684258 4.737466 6.284138 5.654337 5.281266 3.413988 7.782657 8.587871 2.149972 3.854033 1.080964 3.399868 6.471280 2.152164 5.805409 6.206855 6.524059 5.080809 4.883210 6.311812 8.030002 8.256616 8.362861 8.592445 9.638093 4.935515 0.000000 5.621335 2.871267 4.721968 5.705182 5.100638 5.004723 5.099696 4.684721 5.213564 5.690143 5.532213 3.419926 6.519960 6.591451 3.865632 2.155550 3.399049 1.081833 5.146412 2.150399 4.980464 4.603833 6.762488 5.290426 5.959995 6.417015 7.194571 7.076317 6.291040 6.170159 7.662381 2.479047 4.292984 0.000000 6.090617 7.703839 2.754420 4.490365 2.135612 3.239040 2.150403 3.335115 4.066092 5.030907 2.857723 4.082966 4.371027 4.017523 5.275272 4.043194 6.210339 5.189406 1.078190 6.160074 3.155046 4.525140 5.726878 5.731484 3.846785 2.800430 4.328755 5.459574 3.009232 4.498568 4.713456 3.426650 7.164902 5.542371 0.000000 6.023733 6.218342 5.650991 6.522577 3.131747 2.100062 2.154144 5.237982 7.034849 7.464722 4.468338 4.870446 7.963306 7.888375 5.194170 4.726238 5.409047 4.952385 3.137737 5.287694 1.079139 7.239205 8.392157 7.731449 4.611658 5.173455 7.990237 8.972582 6.989124 8.107512 8.747070 4.860820 6.002613 5.256936 4.167851 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3239044 0.1992367 0.1766160 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 2037.0451926715 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 -0.0444367120 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2037.0979433166 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 -0.0446062983 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2039.6289221660 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 -0.0447054839 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2039.0140392349 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 -0.0446909822 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2039.2958749546 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 -0.0446813816 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2039.6756097416 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 -0.0446946693 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2039.9263242392 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 -0.0447106604 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2039.9193656065 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 -0.0447251385 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2039.8558176386 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 -0.0447293973 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2039.8839317851 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 -0.0447298789 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2039.8613335806 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 -0.0447145294 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2039.8132786038 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 -0.0446961856 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2039.8710618789 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 -0.0446893548 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2039.9826107788 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 -0.0446947787 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2039.9788076531 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 -0.0446952756 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= 1.95D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 9.83D-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 -1777.40609677655 -1777.58775519586 -0.181658419311 -1777.87423994944 -0.286484753583 -1777.89391742370 -0.019677474259 -1777.91174038964 -0.017822965937 -1777.91266380873 -0.000923419093 -1777.91276643772 -0.000102628988 -1777.91277509096 -0.000008653237 -1777.91277562749 -0.000000536530 -1777.91277572425 -0.000000096764 -1777.91277573034 -0.000000006088 -1777.91277573223 -0.000000001885 -1777.91277573226 -0.000000000036 -1777.91277573218 0.000000000087 -1777.91277573221 -0.000000000037 -1777.91277573215 0.000000000058 -1777.91277573 16 1.772925989347e+03 -8.298921700058e+03 2.691455865280e+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. -1.25144225e+00 -1.36247007e+00 -4.17969235e-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 -0.000919641 -0.002509285 0.014531556 0.013337381 -0.003474263 -0.004625397 -0.002856290 0.013004401 -0.009190454 -0.003529941 -0.002929134 0.015168253 -0.011045812 -0.004853881 0.003224157 0.014285442 -0.005711705 0.011911394 0.001877556 0.010895977 -0.010790711 0.009950269 0.005452086 0.002222751 -0.006050054 -0.007815317 -0.004454199 -0.005414377 -0.011542422 -0.004473486 -0.004785361 -0.001381134 0.007715173 0.000472218 -0.000170950 -0.001389547 -0.003306030 -0.000968519 0.000961343 -0.001401676 0.002544852 -0.002034701 0.001311596 0.000290767 -0.004235558 -0.002689358 0.002041387 -0.004481449 0.003694394 -0.002143370 0.002879863 -0.000162743 0.001593278 -0.005311863 -0.016361698 -0.000622757 -0.005344004 -0.005702270 0.001372740 0.002291773 0.015426941 0.009114587 -0.003414113 0.001000330 0.000709248 -0.000307700 -0.000071321 0.000817798 0.000649686 0.001767381 0.000640663 0.000230011 0.000584349 -0.001292752 -0.000620534 -0.000564517 -0.001409264 -0.001678015 0.001240868 0.000703528 0.001429141 -0.000455675 -0.001940754 -0.000307685 0.001997657 0.001113626 0.000861732 0.000937615 -0.000988497 -0.002036337 -0.002445953 0.000318386 0.000068078 -0.001864910 0.000393953 0.000645751 0.000356809 -0.000228364 0.000357403 0.000753208 -0.000003011 -0.000912487 0.000009913 -0.001259258 0.000426961 0.000623698 0.000237361 0.000033213 0.016361698 0.005346282 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1777.91688699628 -1777.91691251010 -0.000025513815 -1777.91691258788 -0.000000077780 -1777.91691272778 -0.000000139903 -1777.91691274189 -0.000000014114 -1777.91691274504 -0.000000003149 -1777.91691274555 -0.000000000508 -1777.91691274554 0.000000000009 -1777.91691274540 0.000000000141 -1777.91691275 9 1.772272402030e+03 -8.265028151547e+03 2.674904724395e+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) PT126012.200S Tue Aug 31 23:40:32 2021 -1.27741291e+00 -1.40247133e+00 -4.00844371e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1777.9169127 8.627E-9 1.263E-5 7.222148,-6.5625407,-0.6596072,2.2271342,1.3374092,3.6914304 C01 [X(C14H15Cl2N3O2)] -1.5389173 -1.1181079 -0.3754384 -0.000005360 0.000002783 -0.000007414 -0.000014615 0.000002980 0.000007768 0.000009720 0.000003461 -0.000003730 -0.000014395 0.000005835 0.000002939 -0.000042856 -0.000004276 0.000050491 0.000017558 0.000002602 -0.000002914 -0.000005376 0.000004781 -0.000022956 -0.000035610 -0.000003204 0.000003952 -0.000003094 0.000011943 -0.000026059 0.000021950 -0.000014293 0.000033501 0.000011433 -0.000009205 -0.000013330 0.000035111 -0.000010116 -0.000024606 -0.000002313 0.000007245 0.000001377 -0.000003833 0.000002967 0.000001428 0.000002310 -0.000002659 0.000021534 -0.000016963 -0.000000417 0.000009728 -0.000021576 0.000011544 -0.000011473 -0.000010897 0.000003106 0.000002733 -0.000002088 -0.000004337 -0.000021048 0.000032781 -0.000009000 -0.000006823 0.000031234 0.000010375 0.000003220 0.000000165 -0.000001751 0.000004973 0.000004049 0.000002092 0.000000575 0.000002840 0.000000214 -0.000003990 0.000001978 -0.000005465 -0.000002360 -0.000002120 -0.000000464 -0.000003761 0.000001365 0.000001956 0.000000382 0.000005173 -0.000004992 0.000000757 0.000003662 -0.000001801 0.000000160 0.000002363 -0.000001273 -0.000001251 -0.000001951 -0.000002323 -0.000000603 -0.000002568 -0.000003008 0.000000022 0.000002798 -0.000002570 0.000004331 0.000000717 0.000000922 -0.000001483 -0.000000203 0.000004157 0.000006434 -0.000001387 0.000002193 -0.000002504 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-CIBELES2-307 PAULAPLA Optimization etaconazole_RS CONF6 gas 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 CONF6 gas 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/gas/CONF6/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 1.7585 1.7552 1.4204 1.4453 1.4098 1.4294 1.3597 1.4499 1.3524 1.3218 1.3203 1.3633 1.5349 1.5368 1.5476 1.5218 1.0966 1.0901 1.0952 1.0869 1.0901 1.4009 1.3978 1.5298 1.0956 1.0964 1.092 1.0946 1.0926 1.3925 1.3898 1.0817 1.3892 1.081 1.3892 1.0818 1.0782 1.0791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 36 107.9933 105.6033 121.0304 109.4813 129.1555 102.4895 102.751 105.0323 107.8011 110.5266 107.7136 113.0116 112.363 103.2261 109.1147 108.4168 114.8289 110.6493 110.22 104.162 107.7126 110.2761 113.2468 111.6508 109.588 111.4832 107.8199 110.1103 110.0105 107.6404 109.778 123.561 118.997 117.3637 112.9229 108.137 107.8878 110.5008 110.1088 107.0714 110.7206 111.042 111.0976 107.8312 108.1697 107.8466 122.1893 116.2297 121.5733 122.2329 118.2068 119.5556 119.0804 120.2137 120.7026 118.6321 120.9049 120.4615 110.3009 122.5611 127.1331 119.0984 119.7938 121.1066 114.972 121.6847 123.3426 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -31.0582 -145.7104 91.1339 11.4888 134.0347 -105.9029 38.7175 153.4308 -81.8473 -30.67 -151.1949 89.2554 174.6225 0.6692 -100.7168 20.1329 139.8821 71.9252 -167.2251 -47.4759 -0.7642 178.4831 -174.0795 5.1678 -0.3823 179.3287 0.4894 -178.7149 -0.0559 -179.7615 -68.1424 172.2975 52.7139 178.9952 59.4351 -60.1485 53.8848 -65.6752 174.7411 -167.6765 15.6282 -50.2953 133.0093 71.8575 -104.8378 11.5822 128.3194 -107.4106 -107.0631 9.6741 133.9441 127.3923 -115.8705 8.3995 60.2864 -62.3055 -177.7938 175.5736 52.9817 -62.5065 -58.6588 178.7493 63.261 0.9561 -177.9918 177.7016 -1.2463 177.847 -1.3597 0.9475 -178.2592 -59.7174 60.0386 -179.936 61.5445 -178.6995 -58.674 179.621 -60.623 59.4025 -178.2879 1.067 0.7195 -179.9256 -0.1226 -179.6898 179.0737 -0.4935 179.7706 0.1566 0.419 -179.195 179.9398 -0.4489 -0.491 179.1203 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00043 0.00244 0.00263 0.00395 0.00431 0.00737 0.00891 0.01159 0.01264 0.01739 0.01773 0.02100 0.02265 0.02381 0.02486 0.02683 0.03027 0.03460 0.03572 0.03667 0.03766 0.03891 0.04263 0.04468 0.04552 0.04597 0.04978 0.05078 0.05414 0.05761 0.05788 0.06869 0.07200 0.07253 0.07843 0.08391 0.09365 0.10369 0.10686 0.10763 0.10838 0.11328 0.11559 0.11737 0.11898 0.12187 0.12254 0.13321 0.14062 0.14560 0.15803 0.15997 0.16085 0.17339 0.18336 0.19207 0.19884 0.20420 0.21168 0.21744 0.22609 0.23414 0.23759 0.24253 0.24642 0.25626 0.25778 0.26217 0.28119 0.28609 0.28730 0.29505 0.31027 0.31794 0.32421 0.32700 0.33068 0.33221 0.33399 0.33519 0.33815 0.34271 0.34321 0.34845 0.35283 0.36047 0.36263 0.36332 0.36540 0.36958 0.37246 0.38041 0.38555 0.41279 0.42805 0.45198 0.45893 0.46405 0.50440 0.51020 0.52245 0.60162 Angle between quadratic step and forces= 71.37 degrees. 1 2 0.00067218 0.00000029 0.00000016 0.00000004 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 3.32301 3.31689 2.68421 2.73117 2.66421 2.70125 2.56951 2.73987 2.55557 2.49791 2.49494 2.57624 2.90047 2.90414 2.92462 2.87577 2.07224 2.05990 2.06962 2.05389 2.05990 2.64728 2.64141 2.89092 2.07041 2.07186 2.06366 2.06841 2.06468 2.63139 2.62635 2.04405 2.62520 2.04273 2.62529 2.04437 2.03748 2.03928 1.88484 1.84312 2.11238 1.91081 2.25419 1.78878 1.79334 1.83316 1.88148 1.92905 1.87996 1.97242 1.96111 1.80164 1.90441 1.89223 2.00414 1.93119 1.92370 1.81797 1.87994 1.92468 1.97653 1.94867 1.91267 1.94575 1.88181 1.92179 1.92005 1.87868 1.91599 2.15655 2.07689 2.04838 1.97088 1.88735 1.88300 1.92860 1.92176 1.86875 1.93244 1.93805 1.93902 1.88201 1.88792 1.88228 2.13261 2.02859 2.12185 2.13337 2.06310 2.08664 2.07835 2.09813 2.10666 2.07052 2.11019 2.10245 1.92511 2.13910 2.21889 2.07866 2.09080 2.11371 2.00664 2.12380 2.15273 -0.54207 -2.54313 1.59059 0.20052 2.33935 -1.84835 0.67575 2.67787 -1.42850 -0.53529 -2.63885 1.55780 3.04774 0.01168 -1.75784 0.35139 2.44140 1.25533 -2.91863 -0.82861 -0.01334 3.11512 -3.03826 0.09020 -0.00667 3.12988 0.00854 -3.11916 -0.00098 -3.13743 -1.18931 3.00716 0.92003 3.12406 1.03734 -1.04979 0.94047 -1.14625 3.04981 -2.92651 0.27276 -0.87782 2.32145 1.25415 -1.82977 0.20215 2.23960 -1.87467 -1.86860 0.16884 2.33777 2.22342 -2.02232 0.14660 1.05220 -1.08744 -3.10309 3.06434 0.92471 -1.09094 -1.02379 3.11976 1.10411 0.01669 -3.10654 3.10148 -0.02175 3.10402 -0.02373 0.01654 -3.11121 -1.04227 1.04787 -3.14047 1.07415 -3.11890 -1.02406 3.13498 -1.05807 1.03677 -3.11171 0.01862 0.01256 -3.14029 -0.00214 -3.13618 3.12543 -0.00861 3.13759 0.00273 0.00731 -3.12754 3.14054 -0.00783 -0.00857 3.12624 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00002 0.00003 0.00000 0.00002 0.00002 0.00002 0.00002 -0.00000 0.00001 0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00002 0.00002 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 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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0.00007 -0.00001 -0.00000 -0.00005 -0.00000 0.00003 0.00003 -0.00003 -0.00001 0.00001 -0.00002 0.00004 0.00001 -0.00001 0.00007 -0.00007 -0.00002 0.00001 0.00001 0.00006 -0.00003 -0.00003 0.00001 -0.00000 -0.00001 0.00004 -0.00003 -0.00001 0.00001 0.00003 -0.00004 -0.00001 0.00003 -0.00002 -0.00011 -0.00013 -0.00013 -0.00031 -0.00034 -0.00027 0.00052 0.00065 0.00062 -0.00066 -0.00066 -0.00076 -0.00102 0.00016 0.00067 0.00061 0.00065 -0.00076 -0.00082 -0.00078 -0.00015 0.00007 0.00114 0.00137 -0.00012 -0.00012 0.00008 -0.00016 0.00003 0.00003 -0.00031 -0.00032 -0.00028 -0.00035 -0.00037 -0.00033 -0.00035 -0.00036 -0.00032 0.00000 0.00003 -0.00004 -0.00001 -0.00008 -0.00005 0.00059 0.00060 0.00063 0.00063 0.00063 0.00067 0.00058 0.00058 0.00062 -0.00006 -0.00005 -0.00006 -0.00012 -0.00011 -0.00012 -0.00011 -0.00010 -0.00011 0.00015 0.00009 0.00012 0.00006 -0.00013 -0.00011 -0.00010 -0.00008 -0.00002 -0.00006 -0.00005 -0.00003 -0.00008 -0.00006 0.00003 -0.00001 -0.00000 -0.00004 -0.00003 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-1.14661 3.04948 -2.92651 0.27279 -0.87786 2.32144 1.25407 -1.82982 0.20274 2.24019 -1.87403 -1.86797 0.16948 2.33844 2.22400 -2.02174 0.14722 1.05213 -1.08749 -3.10315 3.06421 0.92459 -1.09107 -1.02390 3.11967 1.10400 0.01684 -3.10645 3.10160 -0.02169 3.10389 -0.02384 0.01644 -3.11129 -1.04228 1.04781 -3.14053 1.07413 -3.11897 -1.02412 3.13501 -1.05809 1.03677 -3.11175 0.01860 0.01258 -3.14026 -0.00208 -3.13611 3.12546 -0.00856 3.13756 0.00267 0.00727 -3.12762 3.14053 -0.00781 -0.00859 3.12625 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000007 0.003568 0.000672 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.793483e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2039.9788076531 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 -0.0446952756 0.000000 5.380873 0.000000 4.581451 6.694698 0.000000 3.049324 6.812866 2.245893 0.000000 4.300313 6.551288 2.922515 3.670307 0.000000 4.241162 6.003130 4.065026 4.542819 1.359726 0.000000 6.203180 6.913193 4.222343 5.640102 2.193374 2.264368 0.000000 3.194064 6.091715 1.420422 1.409841 2.467374 3.372862 4.294206 0.000000 5.043883 7.127818 1.445272 2.349684 4.334849 5.431984 5.629052 2.318343 0.000000 4.069351 7.020652 2.346812 1.429438 4.683461 5.629928 6.389410 2.261650 1.547643 0.000000 3.468701 6.804794 2.388811 2.379126 1.449876 2.446122 3.605180 1.534865 3.577967 3.570365 0.000000 2.771144 4.556469 2.431093 2.458330 2.933472 3.292556 4.395878 1.536807 3.134771 3.013374 2.551960 0.000000 6.332313 8.608363 2.417662 3.374185 5.148266 6.401001 6.285455 3.502680 1.521790 2.586306 4.407863 4.571170 0.000000 7.391448 9.026166 2.942019 4.582399 5.374994 6.638187 5.983293 4.305252 2.543554 3.945069 5.016636 5.254790 1.529807 0.000000 1.758459 4.011211 3.749482 3.050313 3.719633 3.661342 5.256602 2.589321 4.301652 3.755288 3.275350 1.400882 5.756286 6.584411 0.000000 4.040856 4.011711 2.736652 3.604301 3.394103 3.671085 4.153747 2.529466 3.405246 3.777430 3.497013 1.397774 4.798004 5.140906 2.390876 0.000000 2.682456 2.717036 4.858035 4.388309 4.690132 4.334095 5.834818 3.868040 5.353619 4.898880 4.532097 2.438064 6.858165 7.581456 1.392469 2.773104 0.000000 4.539990 2.726543 4.119084 4.796829 4.431299 4.339931 4.849016 3.829449 4.658447 4.919859 4.695902 2.440815 6.068462 6.353722 2.783855 1.389804 2.419506 0.000000 5.548034 7.053034 3.076130 4.507350 1.352352 2.214544 1.320265 3.228551 4.503135 5.251865 2.531230 3.702813 5.087932 4.919251 4.726272 3.711295 5.571873 4.728327 0.000000 3.985446 1.755224 4.989417 5.095305 4.976659 4.626226 5.644565 4.336597 5.485276 5.375212 5.104794 2.801273 6.976127 7.467235 2.397757 2.389969 1.389198 1.389245 5.559611 0.000000 5.465209 6.246910 4.640505 5.584855 2.091290 1.321837 1.363287 4.285214 6.050350 6.518119 3.482542 4.119711 6.926393 6.879514 4.639410 4.073424 5.095590 4.576645 2.096707 5.057749 0.000000 5.445622 6.652143 2.071883 3.149330 4.867447 5.837091 5.890285 2.941579 1.096580 2.189669 4.320360 3.262920 2.161451 2.787312 4.422574 3.138111 5.240639 4.204516 4.921039 5.134896 6.328061 0.000000 4.706079 8.030722 3.171657 2.044412 5.479300 6.488170 7.250524 3.158159 2.217005 1.090051 4.248431 4.058404 2.651706 4.165581 4.688850 4.866467 5.853023 6.001274 6.044119 6.410425 7.417089 2.923044 0.000000 3.901153 6.363047 3.013631 2.080331 5.218843 5.983299 6.855915 2.766068 2.201218 1.095193 4.204272 2.949386 3.406876 4.669468 3.449517 3.611405 4.383289 4.518776 5.838519 4.831188 6.869046 2.343220 1.785532 0.000000 2.794245 6.776742 3.330137 2.628192 2.061049 2.516286 4.226236 2.163051 4.363111 4.005736 1.086872 2.841601 5.267330 6.020975 3.078260 3.996370 4.322392 5.024644 3.352221 5.142132 3.768801 5.096322 4.614724 4.515508 0.000000 4.280745 7.852321 2.548216 2.599432 2.092166 3.256992 4.021368 2.134960 3.607671 3.687223 1.090053 3.470064 4.065043 4.655931 4.267131 4.352525 5.569976 5.635263 2.805564 6.133975 4.146618 4.518579 4.138293 4.534035 1.780811 0.000000 6.238890 9.146915 2.661712 3.204833 4.999244 6.302259 6.324268 3.509591 2.134068 2.758568 4.112368 4.828869 1.095615 2.171330 5.932585 5.297422 7.160637 6.638773 5.044668 7.448884 6.922309 3.051398 2.595151 3.769783 4.906028 3.540541 0.000000 6.847736 9.071703 3.352370 3.918625 6.165493 7.382792 7.342347 4.301360 2.131395 2.828528 5.335771 5.247809 1.096380 2.166945 6.329743 5.469535 7.377289 6.647758 6.160185 7.501078 7.949290 2.487572 2.602733 3.469902 6.110224 5.015045 1.762862 0.000000 7.183006 8.778009 2.625311 4.549504 4.588763 5.851522 5.005336 3.996320 2.803316 4.230703 4.449828 4.966339 2.171410 1.092039 6.337024 4.818303 7.338030 6.058775 3.972799 7.204388 5.983859 3.141209 4.609223 5.003425 5.510471 4.087180 2.527256 3.076485 0.000000 7.727474 8.712811 3.336488 5.085838 5.849936 7.014740 6.255866 4.718235 2.811737 4.283714 5.610614 5.387336 2.177338 1.094557 6.722056 5.021521 7.561921 6.082987 5.331133 7.271708 7.160453 2.609467 4.617315 4.789021 6.615356 5.423692 3.084307 2.522010 1.767099 0.000000 8.310729 10.117975 3.931185 5.400136 6.210647 7.513830 6.760848 5.246832 3.491469 4.754565 5.828925 6.295485 2.176542 1.092579 7.607775 6.228293 8.644052 7.444535 5.696555 8.557689 7.729196 3.789040 4.772360 5.532620 6.819495 5.313519 2.515112 2.514121 1.769293 1.767709 0.000000 4.901730 4.867363 2.315073 3.835507 3.388816 3.928735 3.837236 2.682791 3.024186 3.832600 3.614864 2.133778 4.226304 4.302611 3.368186 1.081665 3.854641 2.141172 3.329062 3.371902 4.116744 2.685357 4.876960 3.857295 4.356673 4.278294 4.815402 4.960116 3.927326 4.119433 5.382681 0.000000 2.788921 2.859295 5.833726 5.084626 5.493802 4.994438 6.684258 4.737466 6.284138 5.654337 5.281266 3.413988 7.782657 8.587871 2.149972 3.854033 1.080964 3.399868 6.471280 2.152164 5.805409 6.206855 6.524059 5.080809 4.883210 6.311812 8.030002 8.256616 8.362861 8.592445 9.638093 4.935515 0.000000 5.621335 2.871267 4.721968 5.705182 5.100638 5.004723 5.099696 4.684721 5.213564 5.690143 5.532213 3.419926 6.519960 6.591451 3.865632 2.155550 3.399049 1.081833 5.146412 2.150399 4.980464 4.603833 6.762488 5.290426 5.959995 6.417015 7.194571 7.076317 6.291040 6.170159 7.662381 2.479047 4.292984 0.000000 6.090617 7.703839 2.754420 4.490365 2.135612 3.239040 2.150403 3.335115 4.066092 5.030907 2.857723 4.082966 4.371027 4.017523 5.275272 4.043194 6.210339 5.189406 1.078190 6.160074 3.155046 4.525140 5.726878 5.731484 3.846785 2.800430 4.328755 5.459574 3.009232 4.498568 4.713456 3.426650 7.164902 5.542371 0.000000 6.023733 6.218342 5.650991 6.522577 3.131747 2.100062 2.154144 5.237982 7.034849 7.464722 4.468338 4.870446 7.963306 7.888375 5.194170 4.726238 5.409047 4.952385 3.137737 5.287694 1.079139 7.239205 8.392157 7.731449 4.611658 5.173455 7.990237 8.972582 6.989124 8.107512 8.747070 4.860820 6.002613 5.256936 4.167851 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3239044 0.1992367 0.1766160 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= 1.95D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 9.83D-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 -1777.91691274552 -1777.91691275 1 1.772272401445e+03 -8.265028159403e+03 2.674904732835e+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 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. 11114 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 80.80% of shell-pairs survive, threshold= 0.20 IRatSp=81. 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= 2.24D+02 6.50D+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= 6.03D+01 1.32D+00. 108 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 6.12D-01 5.98D-02. 108 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 4.16D-03 5.46D-03. 108 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 1.23D-05 4.56D-04. 102 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 2.25D-08 1.05D-05. 47 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 3.13D-11 3.63D-07. 3 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 4.00D-14 1.80D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 692 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.630 4.363 179.413 -4.410 -15.553 199.682 348.851 3.678 257.129 -6.433 -36.753 338.178 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT88272.900S Wed Sep 1 00:41:54 2021 -1.27741201e+00 -1.40247311e+00 -4.00842839e-01 2.45630010e+02 4.36287517e+00 1.79413338e+02 -4.40979829e+00 -1.55527394e+01 1.99681838e+02 -3.5742 -0.0011 0.0009 0.0012 1.9166 2.8498 17.9570 25.1987 33.8346 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 17.9378 25.1962 33.8309 49.2564 62.6434 72.2706 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0 0 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/gas/CONF6/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction etaconazole_RS CONF6 gas 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 2039.9788076531 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 -0.0446952756 0.000000 5.380873 0.000000 4.581451 6.694698 0.000000 3.049324 6.812866 2.245893 0.000000 4.300313 6.551288 2.922515 3.670307 0.000000 4.241162 6.003130 4.065026 4.542819 1.359726 0.000000 6.203180 6.913193 4.222343 5.640102 2.193374 2.264368 0.000000 3.194064 6.091715 1.420422 1.409841 2.467374 3.372862 4.294206 0.000000 5.043883 7.127818 1.445272 2.349684 4.334849 5.431984 5.629052 2.318343 0.000000 4.069351 7.020652 2.346812 1.429438 4.683461 5.629928 6.389410 2.261650 1.547643 0.000000 3.468701 6.804794 2.388811 2.379126 1.449876 2.446122 3.605180 1.534865 3.577967 3.570365 0.000000 2.771144 4.556469 2.431093 2.458330 2.933472 3.292556 4.395878 1.536807 3.134771 3.013374 2.551960 0.000000 6.332313 8.608363 2.417662 3.374185 5.148266 6.401001 6.285455 3.502680 1.521790 2.586306 4.407863 4.571170 0.000000 7.391448 9.026166 2.942019 4.582399 5.374994 6.638187 5.983293 4.305252 2.543554 3.945069 5.016636 5.254790 1.529807 0.000000 1.758459 4.011211 3.749482 3.050313 3.719633 3.661342 5.256602 2.589321 4.301652 3.755288 3.275350 1.400882 5.756286 6.584411 0.000000 4.040856 4.011711 2.736652 3.604301 3.394103 3.671085 4.153747 2.529466 3.405246 3.777430 3.497013 1.397774 4.798004 5.140906 2.390876 0.000000 2.682456 2.717036 4.858035 4.388309 4.690132 4.334095 5.834818 3.868040 5.353619 4.898880 4.532097 2.438064 6.858165 7.581456 1.392469 2.773104 0.000000 4.539990 2.726543 4.119084 4.796829 4.431299 4.339931 4.849016 3.829449 4.658447 4.919859 4.695902 2.440815 6.068462 6.353722 2.783855 1.389804 2.419506 0.000000 5.548034 7.053034 3.076130 4.507350 1.352352 2.214544 1.320265 3.228551 4.503135 5.251865 2.531230 3.702813 5.087932 4.919251 4.726272 3.711295 5.571873 4.728327 0.000000 3.985446 1.755224 4.989417 5.095305 4.976659 4.626226 5.644565 4.336597 5.485276 5.375212 5.104794 2.801273 6.976127 7.467235 2.397757 2.389969 1.389198 1.389245 5.559611 0.000000 5.465209 6.246910 4.640505 5.584855 2.091290 1.321837 1.363287 4.285214 6.050350 6.518119 3.482542 4.119711 6.926393 6.879514 4.639410 4.073424 5.095590 4.576645 2.096707 5.057749 0.000000 5.445622 6.652143 2.071883 3.149330 4.867447 5.837091 5.890285 2.941579 1.096580 2.189669 4.320360 3.262920 2.161451 2.787312 4.422574 3.138111 5.240639 4.204516 4.921039 5.134896 6.328061 0.000000 4.706079 8.030722 3.171657 2.044412 5.479300 6.488170 7.250524 3.158159 2.217005 1.090051 4.248431 4.058404 2.651706 4.165581 4.688850 4.866467 5.853023 6.001274 6.044119 6.410425 7.417089 2.923044 0.000000 3.901153 6.363047 3.013631 2.080331 5.218843 5.983299 6.855915 2.766068 2.201218 1.095193 4.204272 2.949386 3.406876 4.669468 3.449517 3.611405 4.383289 4.518776 5.838519 4.831188 6.869046 2.343220 1.785532 0.000000 2.794245 6.776742 3.330137 2.628192 2.061049 2.516286 4.226236 2.163051 4.363111 4.005736 1.086872 2.841601 5.267330 6.020975 3.078260 3.996370 4.322392 5.024644 3.352221 5.142132 3.768801 5.096322 4.614724 4.515508 0.000000 4.280745 7.852321 2.548216 2.599432 2.092166 3.256992 4.021368 2.134960 3.607671 3.687223 1.090053 3.470064 4.065043 4.655931 4.267131 4.352525 5.569976 5.635263 2.805564 6.133975 4.146618 4.518579 4.138293 4.534035 1.780811 0.000000 6.238890 9.146915 2.661712 3.204833 4.999244 6.302259 6.324268 3.509591 2.134068 2.758568 4.112368 4.828869 1.095615 2.171330 5.932585 5.297422 7.160637 6.638773 5.044668 7.448884 6.922309 3.051398 2.595151 3.769783 4.906028 3.540541 0.000000 6.847736 9.071703 3.352370 3.918625 6.165493 7.382792 7.342347 4.301360 2.131395 2.828528 5.335771 5.247809 1.096380 2.166945 6.329743 5.469535 7.377289 6.647758 6.160185 7.501078 7.949290 2.487572 2.602733 3.469902 6.110224 5.015045 1.762862 0.000000 7.183006 8.778009 2.625311 4.549504 4.588763 5.851522 5.005336 3.996320 2.803316 4.230703 4.449828 4.966339 2.171410 1.092039 6.337024 4.818303 7.338030 6.058775 3.972799 7.204388 5.983859 3.141209 4.609223 5.003425 5.510471 4.087180 2.527256 3.076485 0.000000 7.727474 8.712811 3.336488 5.085838 5.849936 7.014740 6.255866 4.718235 2.811737 4.283714 5.610614 5.387336 2.177338 1.094557 6.722056 5.021521 7.561921 6.082987 5.331133 7.271708 7.160453 2.609467 4.617315 4.789021 6.615356 5.423692 3.084307 2.522010 1.767099 0.000000 8.310729 10.117975 3.931185 5.400136 6.210647 7.513830 6.760848 5.246832 3.491469 4.754565 5.828925 6.295485 2.176542 1.092579 7.607775 6.228293 8.644052 7.444535 5.696555 8.557689 7.729196 3.789040 4.772360 5.532620 6.819495 5.313519 2.515112 2.514121 1.769293 1.767709 0.000000 4.901730 4.867363 2.315073 3.835507 3.388816 3.928735 3.837236 2.682791 3.024186 3.832600 3.614864 2.133778 4.226304 4.302611 3.368186 1.081665 3.854641 2.141172 3.329062 3.371902 4.116744 2.685357 4.876960 3.857295 4.356673 4.278294 4.815402 4.960116 3.927326 4.119433 5.382681 0.000000 2.788921 2.859295 5.833726 5.084626 5.493802 4.994438 6.684258 4.737466 6.284138 5.654337 5.281266 3.413988 7.782657 8.587871 2.149972 3.854033 1.080964 3.399868 6.471280 2.152164 5.805409 6.206855 6.524059 5.080809 4.883210 6.311812 8.030002 8.256616 8.362861 8.592445 9.638093 4.935515 0.000000 5.621335 2.871267 4.721968 5.705182 5.100638 5.004723 5.099696 4.684721 5.213564 5.690143 5.532213 3.419926 6.519960 6.591451 3.865632 2.155550 3.399049 1.081833 5.146412 2.150399 4.980464 4.603833 6.762488 5.290426 5.959995 6.417015 7.194571 7.076317 6.291040 6.170159 7.662381 2.479047 4.292984 0.000000 6.090617 7.703839 2.754420 4.490365 2.135612 3.239040 2.150403 3.335115 4.066092 5.030907 2.857723 4.082966 4.371027 4.017523 5.275272 4.043194 6.210339 5.189406 1.078190 6.160074 3.155046 4.525140 5.726878 5.731484 3.846785 2.800430 4.328755 5.459574 3.009232 4.498568 4.713456 3.426650 7.164902 5.542371 0.000000 6.023733 6.218342 5.650991 6.522577 3.131747 2.100062 2.154144 5.237982 7.034849 7.464722 4.468338 4.870446 7.963306 7.888375 5.194170 4.726238 5.409047 4.952385 3.137737 5.287694 1.079139 7.239205 8.392157 7.731449 4.611658 5.173455 7.990237 8.972582 6.989124 8.107512 8.747070 4.860820 6.002613 5.256936 4.167851 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3239044 0.1992367 0.1766160 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= 1.95D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 9.83D-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 -1777.91691274545 -1777.91691274538 0.000000000066 -1777.91691275 2 1.772272401709e+03 -8.265028162295e+03 2.674904735463e+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. PT1139.800S Wed Sep 1 00:42:44 2021 GINC-CIBELES2-307 PAULAPLA 01-Sep-2021 0 Wavefunction etaconazole_RS CONF6 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9169127 RMSD=7.036e-09 Dipole=-1.5389171,-1.1181087,-0.3754376 Quadrupole=7.2221497,-6.5625419,-0.6596077,2.2271329,1.3374098,3.6914329 PG=C01 [X(C14H15Cl2N3O2)] 0 0.8867096764 -1.3479369367 2.5912893837 0 4.2014161755 -1.6182557966 -1.6387747006 0 -2.138260038 0.1963646446 -0.4835081802 0 -1.8890195949 -1.0581930285 1.3625691869 0 -0.4952289995 2.2798765998 0.7414487536 0 0.8078670094 2.5784300539 0.9897652881 0 0.0228305758 3.8148620536 -0.7371729306 0 -1.2495490398 -0.0646928407 0.5933581916 0 -2.8498111717 -1.0258189305 -0.7814560876 0 -2.5032156614 -1.9389913584 0.4190382483 0 -1.1640884622 1.2061168607 1.4498326618 0 0.123844577 -0.5062712193 0.0636668927 0 -4.33080977 -0.7140882064 -0.9405541696 0 -4.6131395559 0.2757792878 -2.0722622398 0 1.1214541593 -1.0675331767 0.8712753787 0 0.4356422392 -0.2824697707 -1.2803815069 0 2.3671851043 -1.4153759537 0.3553970067 0 1.672828318 -0.6144623932 -1.8195543362 0 -0.93782638 3.0225447718 -0.2984582697 0 2.629194376 -1.1855749177 -0.9893759733 0 1.067019962 3.5039774885 0.0823213544 0 -2.4479882321 -1.4423757694 -1.7128558143 0 -3.3812966291 -2.3751894734 0.8953959713 0 -1.8069435059 -2.7347318255 0.1336430512 0 -0.6014152938 1.0055255169 2.3578260143 0 -2.181873461 1.5019718902 1.7043887307 0 -4.7012558648 -0.3223229369 0.0132077559 0 -4.8557042587 -1.6585848235 -1.1261923719 0 -4.100075441 1.2231482749 -1.8939163567 0 -4.2670153268 -0.1170699901 -3.0334713341 0 -5.683137306 0.4789082302 -2.159284853 0 -0.3147416421 0.1767784399 -1.9096784977 0 3.1206318594 -1.8482455634 0.9983784284 0 1.8929644692 -0.4271162045 -2.8620535963 0 -1.9391354018 2.9358964293 -0.6887992295 0 2.0365179958 3.9725912219 0.0115063193 Gaussian 16 1-Sep-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 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/gas/CONF6/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 CONF6 gas 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 2039.9788076531 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 -0.0446952756 0.000000 5.380873 0.000000 4.581451 6.694698 0.000000 3.049324 6.812866 2.245893 0.000000 4.300313 6.551288 2.922515 3.670307 0.000000 4.241162 6.003130 4.065026 4.542819 1.359726 0.000000 6.203180 6.913193 4.222343 5.640102 2.193374 2.264368 0.000000 3.194064 6.091715 1.420422 1.409841 2.467374 3.372862 4.294206 0.000000 5.043883 7.127818 1.445272 2.349684 4.334849 5.431984 5.629052 2.318343 0.000000 4.069351 7.020652 2.346812 1.429438 4.683461 5.629928 6.389410 2.261650 1.547643 0.000000 3.468701 6.804794 2.388811 2.379126 1.449876 2.446122 3.605180 1.534865 3.577967 3.570365 0.000000 2.771144 4.556469 2.431093 2.458330 2.933472 3.292556 4.395878 1.536807 3.134771 3.013374 2.551960 0.000000 6.332313 8.608363 2.417662 3.374185 5.148266 6.401001 6.285455 3.502680 1.521790 2.586306 4.407863 4.571170 0.000000 7.391448 9.026166 2.942019 4.582399 5.374994 6.638187 5.983293 4.305252 2.543554 3.945069 5.016636 5.254790 1.529807 0.000000 1.758459 4.011211 3.749482 3.050313 3.719633 3.661342 5.256602 2.589321 4.301652 3.755288 3.275350 1.400882 5.756286 6.584411 0.000000 4.040856 4.011711 2.736652 3.604301 3.394103 3.671085 4.153747 2.529466 3.405246 3.777430 3.497013 1.397774 4.798004 5.140906 2.390876 0.000000 2.682456 2.717036 4.858035 4.388309 4.690132 4.334095 5.834818 3.868040 5.353619 4.898880 4.532097 2.438064 6.858165 7.581456 1.392469 2.773104 0.000000 4.539990 2.726543 4.119084 4.796829 4.431299 4.339931 4.849016 3.829449 4.658447 4.919859 4.695902 2.440815 6.068462 6.353722 2.783855 1.389804 2.419506 0.000000 5.548034 7.053034 3.076130 4.507350 1.352352 2.214544 1.320265 3.228551 4.503135 5.251865 2.531230 3.702813 5.087932 4.919251 4.726272 3.711295 5.571873 4.728327 0.000000 3.985446 1.755224 4.989417 5.095305 4.976659 4.626226 5.644565 4.336597 5.485276 5.375212 5.104794 2.801273 6.976127 7.467235 2.397757 2.389969 1.389198 1.389245 5.559611 0.000000 5.465209 6.246910 4.640505 5.584855 2.091290 1.321837 1.363287 4.285214 6.050350 6.518119 3.482542 4.119711 6.926393 6.879514 4.639410 4.073424 5.095590 4.576645 2.096707 5.057749 0.000000 5.445622 6.652143 2.071883 3.149330 4.867447 5.837091 5.890285 2.941579 1.096580 2.189669 4.320360 3.262920 2.161451 2.787312 4.422574 3.138111 5.240639 4.204516 4.921039 5.134896 6.328061 0.000000 4.706079 8.030722 3.171657 2.044412 5.479300 6.488170 7.250524 3.158159 2.217005 1.090051 4.248431 4.058404 2.651706 4.165581 4.688850 4.866467 5.853023 6.001274 6.044119 6.410425 7.417089 2.923044 0.000000 3.901153 6.363047 3.013631 2.080331 5.218843 5.983299 6.855915 2.766068 2.201218 1.095193 4.204272 2.949386 3.406876 4.669468 3.449517 3.611405 4.383289 4.518776 5.838519 4.831188 6.869046 2.343220 1.785532 0.000000 2.794245 6.776742 3.330137 2.628192 2.061049 2.516286 4.226236 2.163051 4.363111 4.005736 1.086872 2.841601 5.267330 6.020975 3.078260 3.996370 4.322392 5.024644 3.352221 5.142132 3.768801 5.096322 4.614724 4.515508 0.000000 4.280745 7.852321 2.548216 2.599432 2.092166 3.256992 4.021368 2.134960 3.607671 3.687223 1.090053 3.470064 4.065043 4.655931 4.267131 4.352525 5.569976 5.635263 2.805564 6.133975 4.146618 4.518579 4.138293 4.534035 1.780811 0.000000 6.238890 9.146915 2.661712 3.204833 4.999244 6.302259 6.324268 3.509591 2.134068 2.758568 4.112368 4.828869 1.095615 2.171330 5.932585 5.297422 7.160637 6.638773 5.044668 7.448884 6.922309 3.051398 2.595151 3.769783 4.906028 3.540541 0.000000 6.847736 9.071703 3.352370 3.918625 6.165493 7.382792 7.342347 4.301360 2.131395 2.828528 5.335771 5.247809 1.096380 2.166945 6.329743 5.469535 7.377289 6.647758 6.160185 7.501078 7.949290 2.487572 2.602733 3.469902 6.110224 5.015045 1.762862 0.000000 7.183006 8.778009 2.625311 4.549504 4.588763 5.851522 5.005336 3.996320 2.803316 4.230703 4.449828 4.966339 2.171410 1.092039 6.337024 4.818303 7.338030 6.058775 3.972799 7.204388 5.983859 3.141209 4.609223 5.003425 5.510471 4.087180 2.527256 3.076485 0.000000 7.727474 8.712811 3.336488 5.085838 5.849936 7.014740 6.255866 4.718235 2.811737 4.283714 5.610614 5.387336 2.177338 1.094557 6.722056 5.021521 7.561921 6.082987 5.331133 7.271708 7.160453 2.609467 4.617315 4.789021 6.615356 5.423692 3.084307 2.522010 1.767099 0.000000 8.310729 10.117975 3.931185 5.400136 6.210647 7.513830 6.760848 5.246832 3.491469 4.754565 5.828925 6.295485 2.176542 1.092579 7.607775 6.228293 8.644052 7.444535 5.696555 8.557689 7.729196 3.789040 4.772360 5.532620 6.819495 5.313519 2.515112 2.514121 1.769293 1.767709 0.000000 4.901730 4.867363 2.315073 3.835507 3.388816 3.928735 3.837236 2.682791 3.024186 3.832600 3.614864 2.133778 4.226304 4.302611 3.368186 1.081665 3.854641 2.141172 3.329062 3.371902 4.116744 2.685357 4.876960 3.857295 4.356673 4.278294 4.815402 4.960116 3.927326 4.119433 5.382681 0.000000 2.788921 2.859295 5.833726 5.084626 5.493802 4.994438 6.684258 4.737466 6.284138 5.654337 5.281266 3.413988 7.782657 8.587871 2.149972 3.854033 1.080964 3.399868 6.471280 2.152164 5.805409 6.206855 6.524059 5.080809 4.883210 6.311812 8.030002 8.256616 8.362861 8.592445 9.638093 4.935515 0.000000 5.621335 2.871267 4.721968 5.705182 5.100638 5.004723 5.099696 4.684721 5.213564 5.690143 5.532213 3.419926 6.519960 6.591451 3.865632 2.155550 3.399049 1.081833 5.146412 2.150399 4.980464 4.603833 6.762488 5.290426 5.959995 6.417015 7.194571 7.076317 6.291040 6.170159 7.662381 2.479047 4.292984 0.000000 6.090617 7.703839 2.754420 4.490365 2.135612 3.239040 2.150403 3.335115 4.066092 5.030907 2.857723 4.082966 4.371027 4.017523 5.275272 4.043194 6.210339 5.189406 1.078190 6.160074 3.155046 4.525140 5.726878 5.731484 3.846785 2.800430 4.328755 5.459574 3.009232 4.498568 4.713456 3.426650 7.164902 5.542371 0.000000 6.023733 6.218342 5.650991 6.522577 3.131747 2.100062 2.154144 5.237982 7.034849 7.464722 4.468338 4.870446 7.963306 7.888375 5.194170 4.726238 5.409047 4.952385 3.137737 5.287694 1.079139 7.239205 8.392157 7.731449 4.611658 5.173455 7.990237 8.972582 6.989124 8.107512 8.747070 4.860820 6.002613 5.256936 4.167851 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3239044 0.1992367 0.1766160 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= 1.95D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 9.83D-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 -1777.91691274545 -1777.91691274543 0.000000000023 -1777.91691275 2 1.772272401709e+03 -8.265028162295e+03 2.674904735463e+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 4.9735 249.29 0.0029 0.000 83 86 -0.40494 83 87 -0.14267 85 86 -0.20333 85 87 0.51312 -1777.73414115 2 Singlet-A 5.4079 229.27 0.0452 0.000 83 87 0.15189 84 86 -0.43335 85 86 0.50329 85 87 0.14210 3 Singlet-A 5.5422 223.71 0.0218 0.000 83 87 0.22899 84 86 0.42926 84 87 -0.39801 85 86 0.23121 85 87 0.21075 4 Singlet-A 5.5775 222.29 0.0330 0.000 83 86 -0.13639 83 87 0.14990 84 86 0.31811 84 87 0.54871 85 86 0.22042 5 Singlet-A 5.8299 212.67 0.0013 0.000 85 88 -0.33633 85 89 0.54033 85 90 0.24487 6 Singlet-A 5.8709 211.18 0.0002 0.000 81 86 -0.11706 82 86 0.68187 7 Singlet-A 5.9107 209.76 0.0183 0.000 79 86 0.14506 80 86 -0.24519 81 86 0.59013 82 86 0.10463 82 87 -0.10334 83 86 -0.14718 8 Singlet-A 5.9485 208.43 0.0024 0.000 81 86 0.11817 82 87 0.66699 82 88 -0.12001 9 Singlet-A 6.0076 206.38 0.0335 0.000 79 87 0.12026 80 87 -0.12583 81 87 0.46555 82 88 -0.33700 82 90 -0.11123 83 87 -0.21623 85 86 0.10009 85 88 -0.15307 10 Singlet-A 6.0135 206.18 0.0149 0.000 80 87 -0.11582 81 87 0.32551 82 87 0.10729 82 88 0.42598 82 90 0.13997 83 87 -0.18156 85 88 0.22200 85 89 0.12105 PT39899.800S Wed Sep 1 01:10:33 2021 GINC-CIBELES2-307 PAULAPLA 01-Sep-2021 0 Electronic spectrum etaconazole_RS CONF6 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9169127 RMSD=7.037e-09 PG=C01 [X(C14H15Cl2N3O2)] 0 0.8867096764 -1.3479369367 2.5912893837 0 4.2014161755 -1.6182557966 -1.6387747006 0 -2.138260038 0.1963646446 -0.4835081802 0 -1.8890195949 -1.0581930285 1.3625691869 0 -0.4952289995 2.2798765998 0.7414487536 0 0.8078670094 2.5784300539 0.9897652881 0 0.0228305758 3.8148620536 -0.7371729306 0 -1.2495490398 -0.0646928407 0.5933581916 0 -2.8498111717 -1.0258189305 -0.7814560876 0 -2.5032156614 -1.9389913584 0.4190382483 0 -1.1640884622 1.2061168607 1.4498326618 0 0.123844577 -0.5062712193 0.0636668927 0 -4.33080977 -0.7140882064 -0.9405541696 0 -4.6131395559 0.2757792878 -2.0722622398 0 1.1214541593 -1.0675331767 0.8712753787 0 0.4356422392 -0.2824697707 -1.2803815069 0 2.3671851043 -1.4153759537 0.3553970067 0 1.672828318 -0.6144623932 -1.8195543362 0 -0.93782638 3.0225447718 -0.2984582697 0 2.629194376 -1.1855749177 -0.9893759733 0 1.067019962 3.5039774885 0.0823213544 0 -2.4479882321 -1.4423757694 -1.7128558143 0 -3.3812966291 -2.3751894734 0.8953959713 0 -1.8069435059 -2.7347318255 0.1336430512 0 -0.6014152938 1.0055255169 2.3578260143 0 -2.181873461 1.5019718902 1.7043887307 0 -4.7012558648 -0.3223229369 0.0132077559 0 -4.8557042587 -1.6585848235 -1.1261923719 0 -4.100075441 1.2231482749 -1.8939163567 0 -4.2670153268 -0.1170699901 -3.0334713341 0 -5.683137306 0.4789082302 -2.159284853 0 -0.3147416421 0.1767784399 -1.9096784977 0 3.1206318594 -1.8482455634 0.9983784284 0 1.8929644692 -0.4271162045 -2.8620535963 0 -1.9391354018 2.9358964293 -0.6887992295 0 2.0365179958 3.9725912219 0.0115063193 Gaussian 16 1-Sep-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 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/gas/CONF6/opt- #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point etaconazole_RS CONF6 gas 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 2039.9788076531 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 -0.0446952756 0.000000 5.380873 0.000000 4.581451 6.694698 0.000000 3.049324 6.812866 2.245893 0.000000 4.300313 6.551288 2.922515 3.670307 0.000000 4.241162 6.003130 4.065026 4.542819 1.359726 0.000000 6.203180 6.913193 4.222343 5.640102 2.193374 2.264368 0.000000 3.194064 6.091715 1.420422 1.409841 2.467374 3.372862 4.294206 0.000000 5.043883 7.127818 1.445272 2.349684 4.334849 5.431984 5.629052 2.318343 0.000000 4.069351 7.020652 2.346812 1.429438 4.683461 5.629928 6.389410 2.261650 1.547643 0.000000 3.468701 6.804794 2.388811 2.379126 1.449876 2.446122 3.605180 1.534865 3.577967 3.570365 0.000000 2.771144 4.556469 2.431093 2.458330 2.933472 3.292556 4.395878 1.536807 3.134771 3.013374 2.551960 0.000000 6.332313 8.608363 2.417662 3.374185 5.148266 6.401001 6.285455 3.502680 1.521790 2.586306 4.407863 4.571170 0.000000 7.391448 9.026166 2.942019 4.582399 5.374994 6.638187 5.983293 4.305252 2.543554 3.945069 5.016636 5.254790 1.529807 0.000000 1.758459 4.011211 3.749482 3.050313 3.719633 3.661342 5.256602 2.589321 4.301652 3.755288 3.275350 1.400882 5.756286 6.584411 0.000000 4.040856 4.011711 2.736652 3.604301 3.394103 3.671085 4.153747 2.529466 3.405246 3.777430 3.497013 1.397774 4.798004 5.140906 2.390876 0.000000 2.682456 2.717036 4.858035 4.388309 4.690132 4.334095 5.834818 3.868040 5.353619 4.898880 4.532097 2.438064 6.858165 7.581456 1.392469 2.773104 0.000000 4.539990 2.726543 4.119084 4.796829 4.431299 4.339931 4.849016 3.829449 4.658447 4.919859 4.695902 2.440815 6.068462 6.353722 2.783855 1.389804 2.419506 0.000000 5.548034 7.053034 3.076130 4.507350 1.352352 2.214544 1.320265 3.228551 4.503135 5.251865 2.531230 3.702813 5.087932 4.919251 4.726272 3.711295 5.571873 4.728327 0.000000 3.985446 1.755224 4.989417 5.095305 4.976659 4.626226 5.644565 4.336597 5.485276 5.375212 5.104794 2.801273 6.976127 7.467235 2.397757 2.389969 1.389198 1.389245 5.559611 0.000000 5.465209 6.246910 4.640505 5.584855 2.091290 1.321837 1.363287 4.285214 6.050350 6.518119 3.482542 4.119711 6.926393 6.879514 4.639410 4.073424 5.095590 4.576645 2.096707 5.057749 0.000000 5.445622 6.652143 2.071883 3.149330 4.867447 5.837091 5.890285 2.941579 1.096580 2.189669 4.320360 3.262920 2.161451 2.787312 4.422574 3.138111 5.240639 4.204516 4.921039 5.134896 6.328061 0.000000 4.706079 8.030722 3.171657 2.044412 5.479300 6.488170 7.250524 3.158159 2.217005 1.090051 4.248431 4.058404 2.651706 4.165581 4.688850 4.866467 5.853023 6.001274 6.044119 6.410425 7.417089 2.923044 0.000000 3.901153 6.363047 3.013631 2.080331 5.218843 5.983299 6.855915 2.766068 2.201218 1.095193 4.204272 2.949386 3.406876 4.669468 3.449517 3.611405 4.383289 4.518776 5.838519 4.831188 6.869046 2.343220 1.785532 0.000000 2.794245 6.776742 3.330137 2.628192 2.061049 2.516286 4.226236 2.163051 4.363111 4.005736 1.086872 2.841601 5.267330 6.020975 3.078260 3.996370 4.322392 5.024644 3.352221 5.142132 3.768801 5.096322 4.614724 4.515508 0.000000 4.280745 7.852321 2.548216 2.599432 2.092166 3.256992 4.021368 2.134960 3.607671 3.687223 1.090053 3.470064 4.065043 4.655931 4.267131 4.352525 5.569976 5.635263 2.805564 6.133975 4.146618 4.518579 4.138293 4.534035 1.780811 0.000000 6.238890 9.146915 2.661712 3.204833 4.999244 6.302259 6.324268 3.509591 2.134068 2.758568 4.112368 4.828869 1.095615 2.171330 5.932585 5.297422 7.160637 6.638773 5.044668 7.448884 6.922309 3.051398 2.595151 3.769783 4.906028 3.540541 0.000000 6.847736 9.071703 3.352370 3.918625 6.165493 7.382792 7.342347 4.301360 2.131395 2.828528 5.335771 5.247809 1.096380 2.166945 6.329743 5.469535 7.377289 6.647758 6.160185 7.501078 7.949290 2.487572 2.602733 3.469902 6.110224 5.015045 1.762862 0.000000 7.183006 8.778009 2.625311 4.549504 4.588763 5.851522 5.005336 3.996320 2.803316 4.230703 4.449828 4.966339 2.171410 1.092039 6.337024 4.818303 7.338030 6.058775 3.972799 7.204388 5.983859 3.141209 4.609223 5.003425 5.510471 4.087180 2.527256 3.076485 0.000000 7.727474 8.712811 3.336488 5.085838 5.849936 7.014740 6.255866 4.718235 2.811737 4.283714 5.610614 5.387336 2.177338 1.094557 6.722056 5.021521 7.561921 6.082987 5.331133 7.271708 7.160453 2.609467 4.617315 4.789021 6.615356 5.423692 3.084307 2.522010 1.767099 0.000000 8.310729 10.117975 3.931185 5.400136 6.210647 7.513830 6.760848 5.246832 3.491469 4.754565 5.828925 6.295485 2.176542 1.092579 7.607775 6.228293 8.644052 7.444535 5.696555 8.557689 7.729196 3.789040 4.772360 5.532620 6.819495 5.313519 2.515112 2.514121 1.769293 1.767709 0.000000 4.901730 4.867363 2.315073 3.835507 3.388816 3.928735 3.837236 2.682791 3.024186 3.832600 3.614864 2.133778 4.226304 4.302611 3.368186 1.081665 3.854641 2.141172 3.329062 3.371902 4.116744 2.685357 4.876960 3.857295 4.356673 4.278294 4.815402 4.960116 3.927326 4.119433 5.382681 0.000000 2.788921 2.859295 5.833726 5.084626 5.493802 4.994438 6.684258 4.737466 6.284138 5.654337 5.281266 3.413988 7.782657 8.587871 2.149972 3.854033 1.080964 3.399868 6.471280 2.152164 5.805409 6.206855 6.524059 5.080809 4.883210 6.311812 8.030002 8.256616 8.362861 8.592445 9.638093 4.935515 0.000000 5.621335 2.871267 4.721968 5.705182 5.100638 5.004723 5.099696 4.684721 5.213564 5.690143 5.532213 3.419926 6.519960 6.591451 3.865632 2.155550 3.399049 1.081833 5.146412 2.150399 4.980464 4.603833 6.762488 5.290426 5.959995 6.417015 7.194571 7.076317 6.291040 6.170159 7.662381 2.479047 4.292984 0.000000 6.090617 7.703839 2.754420 4.490365 2.135612 3.239040 2.150403 3.335115 4.066092 5.030907 2.857723 4.082966 4.371027 4.017523 5.275272 4.043194 6.210339 5.189406 1.078190 6.160074 3.155046 4.525140 5.726878 5.731484 3.846785 2.800430 4.328755 5.459574 3.009232 4.498568 4.713456 3.426650 7.164902 5.542371 0.000000 6.023733 6.218342 5.650991 6.522577 3.131747 2.100062 2.154144 5.237982 7.034849 7.464722 4.468338 4.870446 7.963306 7.888375 5.194170 4.726238 5.409047 4.952385 3.137737 5.287694 1.079139 7.239205 8.392157 7.731449 4.611658 5.173455 7.990237 8.972582 6.989124 8.107512 8.747070 4.860820 6.002613 5.256936 4.167851 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3239044 0.1992367 0.1766160 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= 1.00D-06 NBF= 970 NBsUse= 967 1.00D-06 EigRej= 6.07D-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= 1090 1083 1083 1090 1090 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.92088548946 -1777.98643366403 -0.065548174573 -1777.98619003874 0.000243625286 -1777.98694128503 -0.000751246288 -1777.98696768458 -0.000026399546 -1777.98697577815 -0.000008093572 -1777.98697732548 -0.000001547327 -1777.98697738872 -0.000000063241 -1777.98697739905 -0.000000010328 -1777.98697740051 -0.000000001467 -1777.98697740047 0.000000000040 -1777.98697740047 0.000000000009 -1777.98697740025 0.000000000212 -1777.98697740 13 1.771958689087e+03 -8.265163776592e+03 2.675283997728e+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. PT38137.900S Wed Sep 1 01:43:44 2021 GINC-CIBELES2-307 PAULAPLA 01-Sep-2021 0 Single Point etaconazole_RS CONF6 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9869774 RMSD=3.151e-09 Dipole=-1.5200007,-1.0824698,-0.3525373 Quadrupole=6.9990092,-6.3915231,-0.6074861,2.1485879,1.2766562,3.5712407 PG=C01 [X(C14H15Cl2N3O2)] 0 0.8867096764 -1.3479369367 2.5912893837 0 4.2014161755 -1.6182557966 -1.6387747006 0 -2.138260038 0.1963646446 -0.4835081802 0 -1.8890195949 -1.0581930285 1.3625691869 0 -0.4952289995 2.2798765998 0.7414487536 0 0.8078670094 2.5784300539 0.9897652881 0 0.0228305758 3.8148620536 -0.7371729306 0 -1.2495490398 -0.0646928407 0.5933581916 0 -2.8498111717 -1.0258189305 -0.7814560876 0 -2.5032156614 -1.9389913584 0.4190382483 0 -1.1640884622 1.2061168607 1.4498326618 0 0.123844577 -0.5062712193 0.0636668927 0 -4.33080977 -0.7140882064 -0.9405541696 0 -4.6131395559 0.2757792878 -2.0722622398 0 1.1214541593 -1.0675331767 0.8712753787 0 0.4356422392 -0.2824697707 -1.2803815069 0 2.3671851043 -1.4153759537 0.3553970067 0 1.672828318 -0.6144623932 -1.8195543362 0 -0.93782638 3.0225447718 -0.2984582697 0 2.629194376 -1.1855749177 -0.9893759733 0 1.067019962 3.5039774885 0.0823213544 0 -2.4479882321 -1.4423757694 -1.7128558143 0 -3.3812966291 -2.3751894734 0.8953959713 0 -1.8069435059 -2.7347318255 0.1336430512 0 -0.6014152938 1.0055255169 2.3578260143 0 -2.181873461 1.5019718902 1.7043887307 0 -4.7012558648 -0.3223229369 0.0132077559 0 -4.8557042587 -1.6585848235 -1.1261923719 0 -4.100075441 1.2231482749 -1.8939163567 0 -4.2670153268 -0.1170699901 -3.0334713341 0 -5.683137306 0.4789082302 -2.159284853 0 -0.3147416421 0.1767784399 -1.9096784977 0 3.1206318594 -1.8482455634 0.9983784284 0 1.8929644692 -0.4271162045 -2.8620535963 0 -1.9391354018 2.9358964293 -0.6887992295 0 2.0365179958 3.9725912219 0.0115063193