Gaussian 16 GINC-CIBELES2-325 PAULAPLA Optimization etaconazole_RS CONF75 water EM64L-G16RevC.01 27-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 85 85 568 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C14H15Cl2N3O2)] C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 313.0746999999998 0 1 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2615322/Gau-6835.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2615322/" chk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/water/CONF75/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization etaconazole_RS CONF75 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7323 1.7274 1.3914 1.4257 1.3987 1.4208 1.3347 1.4375 1.3334 1.3069 1.3085 1.3454 1.5343 1.5304 1.5384 1.5139 1.096 1.0906 1.0932 1.0891 1.0879 1.3933 1.3922 1.5201 1.094 1.0929 1.09 1.0899 1.0914 1.3867 1.3841 1.0803 1.3834 1.0809 1.3829 1.0808 1.0787 1.0784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 107.7946 106.5305 122.1186 109.6813 127.3728 102.1739 101.7984 105.2671 107.841 112.3725 109.3562 110.4685 111.3105 103.2548 109.7742 109.3573 114.25 110.3231 109.6515 104.3157 108.2384 111.3299 112.995 111.5539 108.3551 112.0473 109.6802 107.7253 109.7538 109.7673 107.7539 123.277 119.5549 117.0756 113.4786 109.1811 107.3762 110.5263 109.5516 106.4423 110.734 111.9578 111.267 107.4381 107.5137 107.7274 121.7466 116.2643 121.9629 122.2504 119.5698 118.1797 118.9158 120.3023 120.7808 118.7978 120.1292 121.0729 110.6689 122.9038 126.4076 119.1616 119.8523 120.9848 115.6607 121.4405 122.8958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -34.5532 -151.2181 85.7344 19.1595 141.3737 -98.2892 36.0127 151.6389 -85.5224 -23.1772 -143.7469 97.2656 171.3955 1.0999 -72.7108 49.4377 166.4578 95.7687 -142.0828 -25.0627 -1.4023 -179.8795 -171.0532 10.4697 -0.4916 178.9049 1.0059 179.4172 -0.3073 -179.694 -164.88 73.0136 -45.2376 81.1498 -40.9566 -159.2078 -41.1862 -163.2926 78.4562 47.8458 -135.7547 165.0769 -18.5237 -73.2316 103.1678 2.5619 119.8959 -117.7307 -116.6028 0.7313 123.1046 119.3298 -123.3361 -0.9628 62.0693 -61.7007 -176.7168 177.4847 53.7147 -61.3014 -58.0891 178.1409 63.1248 -0.3667 177.6988 -176.8492 1.2163 -177.8469 2.0015 -1.2273 178.6211 177.1216 -63.0035 57.6082 -59.8451 60.0298 -179.3585 57.136 177.0109 -62.3774 177.7331 -1.8994 -0.4324 179.935 0.4494 -179.6788 -179.4011 0.4707 -179.9884 -0.4032 -0.3576 179.2275 179.9781 0.3958 0.1076 -179.4747 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2067.6353533433 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= 1.95D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.97D-07 NBFU= 565 Berny optimization. local minimum Step number 21 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00070 0.00493 0.00570 0.00637 0.01001 0.01078 0.01548 0.01761 0.02175 0.02257 0.02286 0.02288 0.02305 0.02313 0.02333 0.02666 0.02691 0.03551 0.03697 0.04018 0.04468 0.04787 0.04914 0.05008 0.05425 0.05498 0.05602 0.05637 0.05732 0.06276 0.06408 0.08014 0.08472 0.09444 0.09625 0.10651 0.11116 0.11237 0.12311 0.12926 0.15300 0.15850 0.15880 0.15994 0.16001 0.16008 0.16009 0.16021 0.16070 0.16748 0.19853 0.20949 0.21783 0.21996 0.22460 0.23373 0.24714 0.24738 0.24910 0.25486 0.25896 0.26575 0.27614 0.28446 0.30312 0.30477 0.31510 0.32314 0.32782 0.34160 0.34348 0.34413 0.34480 0.34636 0.34746 0.34780 0.34818 0.34905 0.35293 0.35568 0.35880 0.35906 0.35942 0.36172 0.36258 0.37755 0.39543 0.41485 0.43159 0.44112 0.45111 0.45468 0.47954 0.48175 0.49015 0.50919 0.52022 0.54108 0.57178 0.61562 0.63847 -1.83189881e-09 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 3.33761 3.32885 2.66445 2.74060 2.68420 2.73528 2.57540 2.74499 2.54202 2.49595 2.50554 2.57557 2.90693 2.91213 2.90808 2.86352 2.07076 2.06212 2.06306 2.05617 2.05576 2.64757 2.64200 2.88936 2.06972 2.06980 2.06572 2.06589 2.06831 2.63147 2.62698 2.04325 2.62409 2.04354 2.62301 2.04450 2.03774 2.03859 1.84235 1.87624 2.13427 1.91065 2.23115 1.79021 1.79114 1.83300 1.87385 1.96174 1.89906 1.92949 1.96099 1.78904 1.91648 1.88567 2.01337 1.92450 1.92670 1.82585 1.87767 1.91994 1.96230 1.95505 1.91921 1.96686 1.90446 1.88449 1.89232 1.90837 1.90676 2.16239 2.07617 2.04355 1.97228 1.89219 1.87244 1.93333 1.92171 1.86794 1.93425 1.94052 1.93565 1.88334 1.88432 1.88359 2.13608 2.01826 2.12875 2.13573 2.06856 2.07889 2.07072 2.10179 2.11067 2.06731 2.10532 2.11055 1.92707 2.14195 2.21412 2.07510 2.08783 2.12025 2.00557 2.12446 2.15312 -0.69538 -2.71474 1.40335 0.57474 2.72328 -1.45764 0.52372 2.52558 -1.59625 -0.15702 -2.24712 1.94571 3.03753 0.01463 -1.44383 0.65921 2.72982 1.55594 -2.62421 -0.55360 -0.01696 3.13428 -3.03146 0.11978 -0.00802 3.12511 0.01114 -3.14059 -0.00166 -3.13464 -3.05912 1.11408 -0.96328 1.24894 -0.86105 -2.93841 -0.89357 -3.00355 1.20227 0.88119 -2.31176 2.92317 -0.26978 -1.23475 1.85549 -0.25042 1.78197 -2.32960 -2.33238 -0.29999 1.87163 1.75387 -2.49693 -0.32531 1.13257 -1.01750 -3.02922 -3.14046 0.99266 -1.01907 -0.94465 -3.09472 1.17674 -0.02222 3.10404 -3.11335 0.01291 -3.10356 0.03530 -0.00984 3.12902 3.11705 -1.07150 1.02439 -1.03902 1.05561 -3.13168 1.02369 3.11832 -1.06898 3.11889 -0.01782 -0.00834 3.13813 0.00226 -3.14155 -3.13658 0.00280 -3.13723 0.00018 -0.00053 3.13687 3.14016 0.00279 0.00079 -3.13659 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -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 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00008 0.00007 0.00008 0.00002 0.00000 -0.00004 -0.00005 0.00003 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00000 0.00002 0.00002 0.00000 0.00002 0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00013 -0.00012 -0.00012 -0.00012 -0.00011 -0.00011 -0.00011 -0.00011 -0.00010 0.00002 0.00003 0.00003 0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00005 0.00005 0.00005 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 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-0.00010 -0.00010 -0.00010 -0.00009 0.00003 0.00004 0.00004 0.00002 0.00003 0.00003 0.00002 0.00003 0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00005 0.00005 0.00005 0.00004 0.00004 0.00004 0.00005 0.00005 0.00005 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00002 -0.00001 3.33763 3.32888 2.66446 2.74058 2.68420 2.73529 2.57540 2.74501 2.54201 2.49595 2.50555 2.57556 2.90692 2.91211 2.90806 2.86354 2.07076 2.06212 2.06306 2.05617 2.05576 2.64757 2.64199 2.88936 2.06972 2.06980 2.06572 2.06589 2.06831 2.63145 2.62699 2.04325 2.62410 2.04354 2.62300 2.04450 2.03774 2.03859 1.84234 1.87625 2.13429 1.91065 2.23112 1.79020 1.79113 1.83300 1.87385 1.96174 1.89906 1.92948 1.96100 1.78904 1.91648 1.88568 2.01336 1.92451 1.92670 1.82585 1.87768 1.91993 1.96229 1.95506 1.91920 1.96684 1.90448 1.88447 1.89232 1.90838 1.90677 2.16240 2.07617 2.04354 1.97228 1.89218 1.87244 1.93333 1.92171 1.86795 1.93425 1.94052 1.93565 1.88334 1.88432 1.88359 2.13608 2.01825 2.12876 2.13574 2.06857 2.07888 2.07070 2.10180 2.11067 2.06730 2.10532 2.11056 1.92708 2.14195 2.21411 2.07509 2.08783 2.12026 2.00557 2.12446 2.15312 -0.69539 -2.71475 1.40333 0.57482 2.72334 -1.45758 0.52365 2.52551 -1.59632 -0.15690 -2.24701 1.94583 3.03751 0.01460 -1.44366 0.65938 2.73000 1.55611 -2.62404 -0.55341 -0.01694 3.13429 -3.03145 0.11978 -0.00800 3.12512 0.01114 -3.14059 -0.00168 -3.13464 -3.05905 1.11414 -0.96325 1.24901 -0.86099 -2.93837 -0.89349 -3.00349 1.20231 0.88117 -2.31177 2.92315 -0.26980 -1.23477 1.85547 -0.25053 1.78185 -2.32971 -2.33248 -0.30010 1.87153 1.75377 -2.49703 -0.32540 1.13261 -1.01746 -3.02918 -3.14044 0.99268 -1.01904 -0.94463 -3.09469 1.17677 -0.02222 3.10404 -3.11335 0.01292 -3.10357 0.03529 -0.00985 3.12902 3.11710 -1.07145 1.02444 -1.03898 1.05565 -3.13164 1.02373 3.11837 -1.06893 3.11890 -0.01781 -0.00833 3.13814 0.00227 -3.14153 -3.13658 0.00281 -3.13722 0.00017 -0.00053 3.13687 3.14015 0.00278 0.00077 -3.13660 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.000709 0.000140 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.409990e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7662 1.7616 1.41 1.4503 1.4204 1.4475 1.3628 1.4526 1.3452 1.3208 1.3259 1.3629 1.5383 1.541 1.5389 1.5153 1.0958 1.0912 1.0917 1.0881 1.0879 1.401 1.3981 1.529 1.0952 1.0953 1.0931 1.0932 1.0945 1.3925 1.3901 1.0812 1.3886 1.0814 1.388 1.0819 1.0783 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 105.5587 107.5007 122.2845 109.4722 127.8354 102.5713 102.6247 105.0233 107.3638 112.3995 108.8083 110.5514 112.3565 102.5047 109.8064 108.0409 115.3579 110.2656 110.3918 104.6137 107.5828 110.0045 112.4313 112.016 109.9624 112.6927 109.1175 107.9733 108.4219 109.3413 109.249 123.8959 118.9557 117.0868 113.0032 108.4146 107.2829 110.7714 110.1056 107.0252 110.8243 111.1833 110.9045 107.9073 107.9638 107.9217 122.3882 115.638 121.9684 122.3684 118.5199 119.1114 118.6433 120.4235 120.9326 118.4481 120.6262 120.9256 110.413 122.7247 126.8597 118.8947 119.6236 121.4813 114.9104 121.7228 123.3649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -39.8426 -155.5434 80.4058 32.9303 156.0324 -83.5168 30.0071 144.7053 -91.4583 -8.9963 -128.7507 111.4809 174.0377 0.8381 -82.7251 37.77 156.4074 89.1487 -150.3563 -31.7188 -0.9716 179.5811 -173.6896 6.863 -0.4597 179.0558 0.6383 -179.9428 -0.0953 -179.6019 -175.2746 63.832 -55.1921 71.5587 -49.3346 -168.3587 -51.1976 -172.0909 68.885 50.4884 -132.454 167.4854 -15.4571 -70.7459 106.3116 -14.348 102.0992 -133.4763 -133.6355 -17.1883 107.2363 100.4892 -143.0636 -18.6391 64.8916 -58.2983 -173.5615 -179.9351 56.875 -58.3882 -54.1244 -177.3143 67.4225 -1.2733 177.8481 -178.3816 0.7399 -177.8206 2.0226 -0.5637 179.2795 178.5938 -61.3924 58.6931 -59.5316 60.4822 -179.4323 58.6529 178.6667 -61.2478 178.6995 -1.0211 -0.4776 179.8018 0.1293 -179.9973 -179.713 0.1603 -179.7498 0.0102 -0.0306 179.7293 179.9179 0.1597 0.045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0456518921 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.327108 0.000000 2.962392 6.744762 0.000000 4.508991 6.650739 2.217472 0.000000 4.056470 6.296023 3.631523 3.068309 0.000000 5.247718 6.635544 4.425310 3.150123 1.334699 0.000000 5.107848 5.731174 5.556597 4.870481 2.172967 2.245197 0.000000 3.150463 6.049813 1.391402 1.398671 2.465042 3.124088 4.326191 0.000000 4.011724 7.058621 1.425728 2.337975 4.718919 5.249674 6.584185 2.276225 0.000000 4.885664 6.952577 2.324885 1.420781 4.418180 4.554140 6.173336 2.259584 1.538380 0.000000 3.434094 6.735056 2.366054 2.394347 1.437531 2.426547 3.561532 1.534304 3.567706 3.572610 0.000000 2.735350 4.520735 2.428784 2.407347 2.804653 3.441530 3.966472 1.530365 3.060393 3.012061 2.530369 0.000000 5.015668 8.526144 2.405199 3.436534 5.794452 6.326787 7.812385 3.509705 1.513887 2.563502 4.487292 4.516496 0.000000 4.862043 8.970865 2.959954 4.638874 6.498090 7.259749 8.485384 4.315161 2.537006 3.922882 5.112489 5.190596 1.520140 0.000000 1.732282 3.974334 2.996386 3.711380 3.505009 4.408100 4.307308 2.573588 3.768845 4.151741 3.252065 1.393337 5.129742 5.435605 0.000000 3.998523 3.976794 3.591524 2.738206 3.294875 3.433069 3.942362 2.526294 3.865687 3.304846 3.463733 1.392218 5.360696 6.245471 2.376036 0.000000 2.655152 2.688192 4.335855 4.826173 4.444296 5.201455 4.640904 3.851352 4.929384 5.196253 4.497463 2.431067 6.326806 6.603404 1.386730 2.761962 0.000000 4.495802 2.697112 4.771146 4.113977 4.278000 4.393829 4.300473 3.818852 5.003866 4.538074 4.654046 2.431128 6.516648 7.291963 2.765990 1.384063 2.407474 0.000000 3.960225 5.729829 4.467545 4.193901 1.333386 2.181303 1.308508 3.378836 5.627820 5.459052 2.484227 3.185949 6.791394 7.336173 3.429845 3.604261 4.053719 4.204609 0.000000 3.950122 1.727378 5.055146 4.970458 4.759653 5.183499 4.631320 4.322518 5.436503 5.338889 5.064051 2.793381 6.921855 7.432467 2.385774 2.381623 1.383379 1.382910 4.395759 0.000000 5.709180 6.279752 5.452488 4.274154 2.055528 1.306932 1.345364 4.117431 6.310971 5.627581 3.439336 4.017176 7.491045 8.368180 4.756122 3.779676 5.246519 4.368490 2.059635 5.065822 0.000000 3.859964 6.522558 2.066328 3.080910 5.293009 5.874876 6.956179 2.849938 1.095976 2.176910 4.256203 3.106507 2.146852 2.771018 3.544150 3.840940 4.508313 4.747718 6.021585 5.017339 6.805288 0.000000 5.867111 7.973933 3.093994 2.044013 5.074514 5.048888 6.896853 3.126791 2.206110 1.090619 4.211130 4.054096 2.613495 4.121107 5.223141 4.260467 6.282884 5.496447 6.231047 6.382120 6.200104 2.949180 0.000000 5.175792 6.372501 3.067858 2.084168 4.899216 4.934801 6.379096 2.844774 2.190324 1.093243 4.272978 3.057416 3.321895 4.599407 4.160742 2.973983 4.962667 4.005635 5.798304 4.881582 5.846155 2.320750 1.770752 0.000000 4.353584 7.762191 2.726636 2.519302 2.075383 2.672403 4.217851 2.160982 3.766348 3.669302 1.089124 3.453610 4.386551 5.096490 4.286055 4.273101 5.558968 5.547683 3.274199 6.078794 3.854497 4.650610 4.037776 4.537733 0.000000 2.831353 6.873462 2.512925 3.303450 2.049968 3.282045 3.878895 2.160261 3.905719 4.286434 1.087926 2.922406 4.707641 5.006845 3.179336 4.080764 4.433762 5.126610 2.618018 5.257208 4.090035 4.485643 4.974822 4.992731 1.758518 0.000000 5.478996 9.132340 2.665045 3.347981 5.600618 6.044298 7.714924 3.589614 2.139397 2.755994 4.279791 4.858277 1.094009 2.161929 5.613621 5.685884 6.894826 6.953054 6.716456 7.466078 7.286071 3.048106 2.522723 3.713688 3.919516 4.575532 0.000000 5.883772 8.910287 3.328173 3.955511 6.622676 7.020000 8.586611 4.283082 2.115312 2.785968 5.394400 5.153848 1.092910 2.148781 5.827242 5.799668 6.916838 6.892067 7.643297 7.375929 8.178478 2.461494 2.590670 3.311556 5.281648 5.713133 1.751618 0.000000 5.883572 10.049273 3.956171 5.483684 7.395720 8.116874 9.440112 5.283292 3.477189 4.720094 5.982947 6.246031 2.161540 1.090033 6.520536 7.274226 7.691445 8.346862 8.286039 8.516674 9.273268 3.755183 4.709886 5.422215 5.824946 5.873957 2.506408 2.474169 0.000000 4.264588 8.859552 2.705788 4.659889 6.009950 6.908145 7.984841 4.075858 2.842648 4.260944 4.601474 4.996893 2.176640 1.089906 5.108865 6.201539 6.336214 7.256203 6.768442 7.298169 7.980450 3.178549 4.580815 5.029041 4.607132 4.304606 2.525631 3.069462 1.757303 0.000000 4.739614 8.581033 3.331255 5.082010 6.941517 7.744516 8.794204 4.664093 2.792033 4.248234 5.626560 5.241962 2.169202 1.091372 5.299451 6.260710 6.314181 7.149476 7.655673 7.157304 8.767945 2.578282 4.595180 4.701719 5.790911 5.475261 3.075087 2.515977 1.759337 1.761636 0.000000 4.873278 4.817126 3.862442 2.362505 3.399749 3.156182 4.155911 2.708950 3.953962 2.989132 3.609849 2.142393 5.361533 6.455877 3.362162 1.080333 3.842074 2.120136 3.972590 3.352489 3.632036 4.112664 3.760526 2.634563 4.194909 4.443891 5.551031 5.702542 7.416039 6.500724 6.587683 0.000000 2.769312 2.838111 5.023167 5.796720 5.226066 6.092022 5.287525 4.717974 5.666573 6.119468 5.247162 3.406160 6.970825 7.038768 2.145691 3.842827 1.080909 3.388826 4.674797 2.147688 6.065146 5.164787 7.209218 5.914463 6.318467 4.990974 7.590575 7.587342 8.107964 6.702767 6.655106 4.922922 0.000000 5.576344 2.858465 5.678810 4.714306 4.971978 4.827538 4.749367 4.667456 5.776965 5.097792 5.482748 3.404008 7.270615 8.155195 3.846680 2.141337 3.390699 1.080753 4.907193 2.150177 4.664882 5.529060 5.950934 4.432878 6.298088 6.056718 7.679623 7.541727 9.185293 8.193172 8.015334 2.436798 4.287608 0.000000 3.348572 5.657741 4.510925 4.743033 2.122298 3.207401 2.133366 3.671299 5.777472 5.883392 2.808101 3.376841 6.899935 7.226088 3.191086 4.051325 3.767229 4.528674 1.078688 4.394096 3.117669 6.072215 6.727062 6.239688 3.687398 2.510222 6.910508 7.813338 8.185933 6.559097 7.472145 4.629750 4.170551 5.352849 0.000000 6.730790 6.697504 6.367223 4.942627 3.094400 2.083565 2.132790 5.002478 7.105513 6.252033 4.426981 4.862526 8.285235 9.259311 5.662322 4.377961 6.029208 4.825924 3.100614 5.644944 1.078373 7.597729 6.735816 6.380381 4.732969 5.140960 8.050232 8.896034 10.147407 8.932119 9.665755 4.060552 6.867033 4.889773 4.129607 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3385950 0.2169842 0.1725301 0 0 0 0 0 0 0 0 0 0 0 0 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 5.381036 0.000000 3.061142 6.811878 0.000000 4.599203 6.702288 2.245857 0.000000 4.254370 6.541126 3.680927 3.000024 0.000000 5.551052 7.224607 4.505547 3.165645 1.362841 0.000000 5.498725 6.180616 5.674324 4.749466 2.193537 2.262424 0.000000 3.213672 6.100941 1.409968 1.420420 2.490060 3.259195 4.373209 0.000000 4.073843 6.992033 1.450265 2.363741 4.736783 5.321179 6.617546 2.277767 0.000000 5.046860 7.137962 2.331931 1.447450 4.402745 4.599434 6.155419 2.312844 1.538889 0.000000 3.472987 6.816232 2.376740 2.406824 1.452589 2.466192 3.602316 1.538281 3.597308 3.582946 0.000000 2.780868 4.561639 2.453309 2.434992 2.939689 3.804444 4.163081 1.541030 3.002044 3.135788 2.558209 0.000000 4.979555 8.351439 2.426669 3.605794 5.935459 6.493305 7.949706 3.591807 1.515312 2.581030 4.649336 4.463074 0.000000 4.700366 8.564312 2.999135 4.780151 6.662849 7.445512 8.656974 4.363424 2.538654 3.938554 5.289865 5.023977 1.528985 0.000000 1.766185 4.011736 3.049640 3.754909 3.688652 4.795228 4.650623 2.597265 3.741319 4.300631 3.276988 1.401032 5.035537 5.189959 0.000000 4.048163 4.014266 3.597173 2.740179 3.436953 3.902529 4.109489 2.532891 3.754483 3.410539 3.514950 1.398085 5.268341 6.022706 2.387747 0.000000 2.680823 2.719418 4.387871 4.866614 4.660076 5.677048 5.071074 3.877885 4.878561 5.358703 4.536853 2.442918 6.178711 6.260375 1.392512 2.775672 0.000000 4.544843 2.728910 4.790647 4.122888 4.458653 4.932530 4.570055 3.834526 4.890260 4.665028 4.712798 2.442969 6.373833 6.977458 2.781245 1.390135 2.422395 0.000000 4.239709 5.871061 4.557274 4.059152 1.345180 2.211126 1.325877 3.367727 5.634820 5.419023 2.513297 3.226265 6.920659 7.498678 3.593964 3.576537 4.236446 4.219472 0.000000 3.983241 1.761553 5.087716 4.991192 4.966373 5.716232 5.019715 4.339543 5.343818 5.488103 5.110756 2.800108 6.751126 7.061356 2.391891 2.386938 1.388610 1.388040 4.499686 0.000000 6.111332 6.981502 5.572864 4.234641 2.094140 1.320800 1.362934 4.242185 6.385193 5.661722 3.493613 4.384142 7.654784 8.559239 5.213577 4.229896 5.824906 4.947850 2.098920 5.690746 0.000000 3.851558 6.237375 2.070839 2.959338 5.169298 5.841017 6.838842 2.703779 1.095798 2.176497 4.154403 2.833598 2.157334 2.750391 3.344540 3.473989 4.270013 4.376165 5.861226 4.695788 6.761859 0.000000 5.908760 8.212122 2.961486 2.059167 4.924406 4.935463 6.757153 3.088695 2.200113 1.091226 4.081586 4.141530 2.652451 4.156950 5.313520 4.412770 6.423420 5.690208 6.077809 6.562110 6.090493 3.030360 0.000000 5.531544 6.754771 3.180935 2.090010 4.981426 5.087414 6.465857 2.993179 2.195364 1.091725 4.370187 3.349036 3.235067 4.530542 4.513381 3.222880 5.343596 4.294492 5.854263 5.232225 5.992029 2.351074 1.787758 0.000000 4.318417 7.859592 2.637184 2.557441 2.080671 2.635802 4.244708 2.146643 3.754564 3.619452 1.088077 3.479055 4.545312 5.294221 4.283275 4.357655 5.583253 5.639782 3.320004 6.137022 3.852189 4.538925 3.823229 4.547551 0.000000 2.794096 6.827361 2.582055 3.334400 2.066078 3.303726 3.937475 2.158288 3.987696 4.335926 1.087859 2.864386 4.919098 5.248290 3.100434 4.038788 4.355868 5.075168 2.675635 5.183526 4.140251 4.436804 4.883108 5.133831 1.774205 0.000000 5.435185 9.093755 2.643226 3.629052 5.824605 6.276460 7.938966 3.740424 2.131730 2.790427 4.513429 4.904385 1.095248 2.173739 5.587307 5.742362 6.836452 6.966099 6.938306 7.424394 7.521222 3.049387 2.503250 3.647961 4.157160 4.837555 0.000000 5.868790 8.695467 3.351177 4.081638 6.712824 7.141820 8.652034 4.338446 2.117073 2.784209 5.521261 5.081413 1.095290 2.165366 5.730568 5.664350 6.756795 6.701562 7.705348 7.172657 8.282734 2.502709 2.709415 3.140005 5.412161 5.893936 1.761166 0.000000 5.690791 9.620527 3.983842 5.672199 7.601748 8.335873 9.649574 5.358282 3.483920 4.746503 6.199048 6.101839 2.172811 1.093134 6.274401 7.081585 7.335739 8.048059 8.491440 8.141711 9.496833 3.754953 4.768062 5.333780 6.076506 6.149695 2.519773 2.504269 0.000000 4.025338 8.457273 2.713138 4.795997 6.200722 7.107741 8.203808 4.112393 2.820323 4.263518 4.787035 4.815791 2.177372 1.093222 4.826531 5.989026 5.967767 6.955795 6.978336 6.925544 8.201080 3.109851 4.549417 4.992497 4.812609 4.558479 2.531117 3.079897 1.767760 0.000000 4.585754 8.008131 3.396870 5.132043 7.029104 7.868849 8.880788 4.649289 2.795948 4.244500 5.736915 4.978806 2.174847 1.094501 4.976345 5.894452 5.859751 6.670110 7.727928 6.635654 8.889766 2.558023 4.654476 4.616517 5.922787 5.659363 3.084590 2.522562 1.769428 1.769027 0.000000 4.914632 4.865023 3.831108 2.321952 3.479270 3.571084 4.192149 2.690359 3.811330 3.029639 3.649322 2.137114 5.284220 6.274599 3.367866 1.081240 3.856898 2.136369 3.862887 3.366073 3.971676 3.725509 3.897707 2.741027 4.291237 4.409389 5.642542 5.570909 7.277943 6.339839 6.256262 0.000000 2.783727 2.862438 5.085153 5.842782 5.450654 6.556434 5.770156 4.748193 5.633651 6.287372 5.284147 3.419265 6.810914 6.669284 2.152578 3.857056 1.081394 3.403389 4.908551 2.154396 6.656999 4.980082 7.341882 6.308952 6.328149 4.913216 7.499399 7.423024 7.706303 6.297335 6.191722 4.938279 0.000000 5.626477 2.878699 5.694235 4.719703 5.143131 5.382305 4.972153 4.685639 5.652043 5.214847 5.550992 3.419762 7.123286 7.831546 3.863135 2.152989 3.403906 1.081903 4.882673 2.154232 5.248570 5.141485 6.176092 4.675597 6.416747 6.015195 7.708605 7.334028 8.879337 7.894591 7.507625 2.467368 4.299402 0.000000 3.556136 5.461469 4.591071 4.568919 2.130874 3.237442 2.153137 3.590273 5.750541 5.806126 2.831971 3.208152 7.008783 7.375448 3.132311 3.770242 3.665739 4.229842 1.078325 4.167243 3.156554 5.853296 6.556686 6.244895 3.764767 2.593047 7.121471 7.849037 8.384009 6.770534 7.519492 4.319483 4.156082 5.017906 0.000000 7.170561 7.609380 6.494528 4.933069 3.134469 2.099205 2.153736 5.155874 7.196788 6.310552 4.482675 5.299658 8.451855 9.450411 6.192300 4.954457 6.723846 5.584247 3.140328 6.435760 1.078774 7.588436 6.649074 6.555694 4.718429 5.185591 8.280930 9.005879 10.367305 9.148314 9.793883 4.540765 7.576230 5.701367 4.169458 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2958299 0.2262858 0.1656793 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 2039.7885790506 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 -0.0445288085 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2038.1415482193 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 -0.0446486066 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2038.2073099369 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 -0.0449274305 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2035.7930501609 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 -0.0445786109 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2040.1470356848 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 -0.0447916795 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2039.4813003930 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 -0.0447631348 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2038.7537948743 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 -0.0447378351 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2038.1867415417 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 -0.0446973113 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2037.5265687181 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 -0.0446478733 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2036.8856575103 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 -0.0445824527 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2036.3313659795 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 -0.0445142946 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2036.2239840146 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 -0.0444984267 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2036.2117914324 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 -0.0444904801 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2036.1470480403 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 -0.0444723295 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2036.1663546744 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 -0.0444686749 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2036.2166085247 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 -0.0444695199 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2036.3402177850 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 -0.0444771890 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2036.3965725237 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 -0.0444808588 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2036.4362842997 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 -0.0444833107 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2036.4781743121 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 -0.0444854883 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 568 RedAO= T EigKep= 2.53D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 9.48D-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= 585 585 585 585 585 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.44400446484 -1777.64299916479 -0.198994699944 -1777.90628488719 -0.263285722403 -1777.92066096908 -0.014376081894 -1777.93155744315 -0.010896474068 -1777.93194604106 -0.000388597908 -1777.93198547529 -0.000039434234 -1777.93198837441 -0.000002899118 -1777.93198862162 -0.000000247211 -1777.93198864550 -0.000000023877 -1777.93198864788 -0.000000002381 -1777.93198864824 -0.000000000362 -1777.93198864829 -0.000000000047 -1777.93198864835 -0.000000000062 -1777.93198864835 -0.000000000003 -1777.93198865 15 1.772938703870e+03 -8.321008678635e+03 2.702542846676e+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. 1.74320457e+00 -1.21260472e+00 -4.94071841e-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 -0.006530523 0.003716549 -0.013666877 0.014220193 -0.005106212 -0.002868093 -0.009140049 0.004852474 -0.012576716 0.000038254 0.007367863 0.014409482 -0.007841155 -0.000682546 -0.010072580 -0.008042067 -0.001653409 0.017566275 0.014804886 0.005252735 -0.000917858 0.009938346 0.007261204 -0.003817447 -0.004815798 -0.011311012 0.003620147 -0.004325201 -0.012133936 0.005375223 -0.007851603 0.002401499 -0.004147602 0.001099532 -0.001692791 0.000757323 -0.002787389 -0.000979927 0.001441432 -0.001656098 -0.000454784 -0.003142187 0.003568712 -0.001458736 0.004330348 -0.000362494 -0.000305663 0.005010279 0.001906937 -0.000826401 -0.004636472 0.001880324 -0.000822795 0.004820502 -0.000730373 0.000243605 -0.018035429 -0.007270822 0.002618866 0.001115275 0.010884060 0.004642774 0.015062192 0.001091621 0.001090042 -0.000765800 -0.000427065 0.001370185 -0.000398752 0.001847104 0.000849472 -0.000425665 -0.000307499 -0.002037125 0.001362283 0.000638566 -0.001757793 -0.000445703 0.000789542 0.001766961 0.000518310 0.000210678 -0.001649190 0.001086763 -0.002388980 -0.000285221 0.000000077 0.001190075 0.002233715 -0.000513935 0.001481864 -0.001803237 -0.000742199 -0.001899753 0.000388144 0.000055414 0.000138569 0.000010402 -0.000548123 0.001068593 -0.000338321 0.000365258 -0.000612123 -0.000718916 0.000051944 0.000191136 -0.000048477 0.000772912 0.018035429 0.005569949 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1777.93750694098 -1777.93750894079 -0.000001999807 -1777.93750895070 -0.000000009913 -1777.93750896854 -0.000000017841 -1777.93750896996 -0.000000001418 -1777.93750897017 -0.000000000218 -1777.93750897012 0.000000000057 -1777.93750897013 -0.000000000016 -1777.93750897 8 1.772213098331e+03 -8.257905820388e+03 2.671315091305e+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) PT156834.500S Fri Aug 27 20:14:42 2021 1.62459048e+00 -1.49559306e+00 -5.68200879e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1777.937509 3.376E-9 5.144E-6 -0.689833,-0.8498718,1.5397047,0.9340361,-1.2780896,-9.6283874 C01 [X(C14H15Cl2N3O2)] -1.4683546 -1.7258078 -0.2539043 -0.000003089 0.000007150 -0.000003821 0.000003203 -0.000002602 -0.000008559 -0.000004578 -0.000003891 0.000004636 0.000002290 0.000000150 -0.000006047 0.000013583 -0.000004856 0.000009511 0.000005611 -0.000000103 0.000005492 0.000003180 -0.000001293 0.000009534 0.000006359 -0.000000187 0.000008263 0.000007229 0.000010263 -0.000002721 -0.000004614 -0.000004505 -0.000004078 -0.000002918 -0.000001135 -0.000001008 -0.000006328 0.000001796 0.000002451 -0.000004056 0.000000465 -0.000001927 -0.000001684 0.000005779 -0.000001304 0.000009429 -0.000002878 0.000004440 -0.000003924 -0.000000013 -0.000004921 -0.000006321 0.000005051 -0.000010920 0.000008128 -0.000006367 -0.000010284 -0.000012016 -0.000000985 0.000008618 -0.000010226 0.000002455 0.000007737 0.000002942 -0.000010356 -0.000001368 -0.000002414 0.000000082 -0.000004148 0.000000314 -0.000004014 -0.000000240 -0.000000031 -0.000002876 -0.000002676 0.000002413 -0.000000223 0.000005968 0.000001662 0.000003670 0.000004967 0.000000067 0.000002224 0.000000254 -0.000001413 0.000001602 -0.000003874 -0.000002302 0.000007287 -0.000002404 -0.000001865 0.000006777 -0.000000625 -0.000003533 0.000006330 -0.000003929 0.000001659 -0.000005163 -0.000001749 -0.000001647 0.000003969 -0.000002412 -0.000001722 -0.000005280 -0.000004788 0.000002419 -0.000000183 0.000004800 0.000004191 -0.000008141 0.000007133 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-CIBELES2-325 PAULAPLA Optimization etaconazole_RS CONF75 water EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization etaconazole_RS CONF75 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/water/CONF75/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 1.7662 1.7616 1.41 1.4503 1.4204 1.4475 1.3628 1.4526 1.3452 1.3208 1.3259 1.3629 1.5383 1.541 1.5389 1.5153 1.0958 1.0912 1.0917 1.0881 1.0879 1.401 1.3981 1.529 1.0952 1.0953 1.0931 1.0932 1.0945 1.3925 1.3901 1.0812 1.3886 1.0814 1.388 1.0819 1.0783 1.0788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 105.5587 107.5007 122.2845 109.4722 127.8354 102.5713 102.6247 105.0233 107.3638 112.3995 108.8083 110.5514 112.3565 102.5047 109.8064 108.0409 115.3579 110.2656 110.3918 104.6137 107.5828 110.0045 112.4313 112.016 109.9624 112.6927 109.1175 107.9733 108.4219 109.3413 109.249 123.8959 118.9557 117.0868 113.0032 108.4146 107.2829 110.7714 110.1056 107.0252 110.8243 111.1833 110.9045 107.9073 107.9638 107.9217 122.3882 115.638 121.9684 122.3684 118.5199 119.1114 118.6433 120.4235 120.9326 118.4481 120.6262 120.9256 110.413 122.7247 126.8597 118.8947 119.6236 121.4813 114.9104 121.7228 123.3649 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -39.8426 -155.5434 80.4058 32.9303 156.0324 -83.5168 30.0071 144.7053 -91.4583 -8.9963 -128.7507 111.4809 174.0377 0.8381 -82.7251 37.77 156.4074 89.1487 -150.3563 -31.7188 -0.9716 179.5811 -173.6896 6.863 -0.4597 179.0558 0.6383 -179.9428 -0.0953 -179.6019 -175.2746 63.832 -55.1921 71.5587 -49.3346 -168.3587 -51.1976 -172.0909 68.885 50.4884 -132.454 167.4854 -15.4571 -70.7459 106.3116 -14.348 102.0992 -133.4763 -133.6355 -17.1883 107.2363 100.4892 -143.0636 -18.6391 64.8916 -58.2983 -173.5615 -179.9351 56.875 -58.3882 -54.1244 -177.3143 67.4225 -1.2733 177.8481 -178.3816 0.7399 -177.8206 2.0226 -0.5637 179.2795 178.5938 -61.3924 58.6931 -59.5316 60.4822 -179.4323 58.6529 178.6667 -61.2478 178.6995 -1.0211 -0.4776 179.8018 0.1293 -179.9973 -179.713 0.1603 -179.7498 0.0102 -0.0306 179.7293 179.9179 0.1597 0.045 -179.7132 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00036 0.00077 0.00243 0.00384 0.00623 0.00752 0.01025 0.01119 0.01188 0.01723 0.01795 0.02092 0.02354 0.02464 0.02541 0.02701 0.03004 0.03406 0.03692 0.03719 0.03809 0.04057 0.04215 0.04470 0.04510 0.04610 0.04822 0.04956 0.05688 0.05997 0.06093 0.06939 0.07213 0.07240 0.08071 0.08533 0.09375 0.10264 0.10586 0.11158 0.11223 0.11310 0.11757 0.12022 0.12040 0.12240 0.12346 0.13279 0.13863 0.14736 0.15376 0.15578 0.15736 0.18062 0.18837 0.19383 0.20213 0.20508 0.21630 0.21855 0.22361 0.23047 0.23335 0.23980 0.25136 0.25272 0.26055 0.26293 0.28524 0.28693 0.29439 0.29976 0.31254 0.31727 0.32650 0.33039 0.33154 0.33287 0.33321 0.33802 0.34218 0.34247 0.34742 0.34959 0.35191 0.36136 0.36351 0.36440 0.36830 0.37185 0.37466 0.38062 0.38860 0.41341 0.42286 0.42620 0.45433 0.46411 0.48810 0.50300 0.53279 0.55092 Angle between quadratic step and forces= 77.82 degrees. 1 2 0.00019503 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.33761 3.32885 2.66445 2.74060 2.68420 2.73528 2.57540 2.74499 2.54202 2.49595 2.50554 2.57557 2.90693 2.91213 2.90808 2.86352 2.07076 2.06212 2.06306 2.05617 2.05576 2.64757 2.64200 2.88936 2.06972 2.06980 2.06572 2.06589 2.06831 2.63147 2.62698 2.04325 2.62409 2.04354 2.62301 2.04450 2.03774 2.03859 1.84235 1.87624 2.13427 1.91065 2.23115 1.79021 1.79114 1.83300 1.87385 1.96174 1.89906 1.92949 1.96099 1.78904 1.91648 1.88567 2.01337 1.92450 1.92670 1.82585 1.87767 1.91994 1.96230 1.95505 1.91921 1.96686 1.90446 1.88449 1.89232 1.90837 1.90676 2.16239 2.07617 2.04355 1.97228 1.89219 1.87244 1.93333 1.92171 1.86794 1.93425 1.94052 1.93565 1.88334 1.88432 1.88359 2.13608 2.01826 2.12875 2.13573 2.06856 2.07889 2.07072 2.10179 2.11067 2.06731 2.10532 2.11055 1.92707 2.14195 2.21412 2.07510 2.08783 2.12025 2.00557 2.12446 2.15312 -0.69538 -2.71474 1.40335 0.57474 2.72328 -1.45764 0.52372 2.52558 -1.59625 -0.15702 -2.24712 1.94571 3.03753 0.01463 -1.44383 0.65921 2.72982 1.55594 -2.62421 -0.55360 -0.01696 3.13428 -3.03146 0.11978 -0.00802 3.12511 0.01114 -3.14059 -0.00166 -3.13464 -3.05912 1.11408 -0.96328 1.24894 -0.86105 -2.93841 -0.89357 -3.00355 1.20227 0.88119 -2.31176 2.92317 -0.26978 -1.23475 1.85549 -0.25042 1.78197 -2.32960 -2.33238 -0.29999 1.87163 1.75387 -2.49693 -0.32531 1.13257 -1.01750 -3.02922 -3.14046 0.99266 -1.01907 -0.94465 -3.09472 1.17674 -0.02222 3.10404 -3.11335 0.01291 -3.10356 0.03530 -0.00984 3.12902 3.11705 -1.07150 1.02439 -1.03902 1.05561 -3.13168 1.02369 3.11832 -1.06898 3.11889 -0.01782 -0.00834 3.13813 0.00226 -3.14155 -3.13658 0.00280 -3.13723 0.00018 -0.00053 3.13687 3.14016 0.00279 0.00079 -3.13659 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -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 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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0.00001 0.00002 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00001 0.00003 0.00003 0.00001 -0.00004 -0.00002 0.00001 -0.00001 0.00001 -0.00003 -0.00000 0.00001 -0.00002 -0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00002 -0.00000 0.00001 -0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00002 0.00001 0.00002 -0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00002 -0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00000 0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00002 0.00003 0.00001 0.00001 -0.00004 -0.00005 -0.00005 0.00005 0.00005 0.00006 0.00002 -0.00003 0.00024 0.00024 0.00025 0.00031 0.00031 0.00032 0.00002 -0.00001 -0.00004 -0.00007 0.00003 0.00002 -0.00001 0.00003 -0.00002 -0.00000 0.00013 0.00012 0.00010 0.00014 0.00013 0.00011 0.00013 0.00012 0.00010 -0.00004 -0.00006 -0.00003 -0.00006 -0.00003 -0.00005 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004 -0.00003 -0.00002 -0.00002 -0.00001 0.00002 0.00003 0.00003 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00009 0.00009 0.00009 0.00008 0.00008 0.00008 0.00008 0.00008 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00001 3.33764 3.32889 2.66447 2.74057 2.68418 2.73530 2.57539 2.74501 2.54199 2.49595 2.50555 2.57555 2.90693 2.91212 2.90806 2.86354 2.07076 2.06212 2.06306 2.05617 2.05576 2.64758 2.64199 2.88936 2.06972 2.06980 2.06572 2.06589 2.06831 2.63145 2.62699 2.04325 2.62411 2.04354 2.62299 2.04450 2.03774 2.03859 1.84235 1.87625 2.13430 1.91065 2.23111 1.79020 1.79113 1.83300 1.87384 1.96175 1.89907 1.92949 1.96099 1.78905 1.91648 1.88569 2.01335 1.92451 1.92669 1.82584 1.87768 1.91993 1.96230 1.95507 1.91920 1.96684 1.90448 1.88447 1.89232 1.90838 1.90677 2.16241 2.07617 2.04353 1.97228 1.89218 1.87245 1.93333 1.92171 1.86795 1.93425 1.94052 1.93565 1.88333 1.88432 1.88359 2.13607 2.01825 2.12877 2.13574 2.06857 2.07887 2.07070 2.10181 2.11067 2.06730 2.10531 2.11057 1.92708 2.14196 2.21410 2.07509 2.08782 2.12026 2.00558 2.12445 2.15312 -0.69538 -2.71473 1.40336 0.57477 2.72329 -1.45764 0.52368 2.52553 -1.59630 -0.15696 -2.24707 1.94577 3.03755 0.01460 -1.44359 0.65945 2.73007 1.55625 -2.62390 -0.55328 -0.01693 3.13427 -3.03150 0.11971 -0.00799 3.12513 0.01113 -3.14057 -0.00168 -3.13465 -3.05899 1.11420 -0.96319 1.24907 -0.86092 -2.93831 -0.89344 -3.00343 1.20237 0.88115 -2.31182 2.92314 -0.26983 -1.23478 1.85544 -0.25047 1.78192 -2.32964 -2.33242 -0.30003 1.87159 1.75385 -2.49695 -0.32532 1.13259 -1.01747 -3.02919 -3.14045 0.99268 -1.01905 -0.94465 -3.09471 1.17675 -0.02224 3.10402 -3.11334 0.01292 -3.10355 0.03532 -0.00985 3.12901 3.11714 -1.07141 1.02448 -1.03894 1.05569 -3.13160 1.02377 3.11840 -1.06889 3.11890 -0.01782 -0.00834 3.13813 0.00227 -3.14153 -3.13658 0.00281 -3.13722 0.00017 -0.00053 3.13686 3.14015 0.00279 0.00076 -3.13660 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.000993 0.000195 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.296236e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7662 1.7616 1.41 1.4503 1.4204 1.4475 1.3628 1.4526 1.3452 1.3208 1.3259 1.3629 1.5383 1.541 1.5389 1.5153 1.0958 1.0912 1.0917 1.0881 1.0879 1.401 1.3981 1.529 1.0952 1.0953 1.0931 1.0932 1.0945 1.3925 1.3901 1.0812 1.3886 1.0814 1.388 1.0819 1.0783 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 105.5587 107.5007 122.2845 109.4722 127.8354 102.5713 102.6247 105.0233 107.3638 112.3995 108.8083 110.5514 112.3565 102.5047 109.8064 108.0409 115.3579 110.2656 110.3918 104.6137 107.5828 110.0045 112.4313 112.016 109.9624 112.6927 109.1175 107.9733 108.4219 109.3413 109.249 123.8959 118.9557 117.0868 113.0032 108.4146 107.2829 110.7714 110.1056 107.0252 110.8243 111.1833 110.9045 107.9073 107.9638 107.9217 122.3882 115.638 121.9684 122.3684 118.5199 119.1114 118.6433 120.4235 120.9326 118.4481 120.6262 120.9256 110.413 122.7247 126.8597 118.8947 119.6236 121.4813 114.9104 121.7228 123.3649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -39.8426 -155.5434 80.4058 32.9303 156.0324 -83.5168 30.0071 144.7053 -91.4583 -8.9963 -128.7507 111.4809 174.0377 0.8381 -82.7251 37.77 156.4074 89.1487 -150.3563 -31.7188 -0.9716 179.5811 -173.6896 6.863 -0.4597 179.0558 0.6383 -179.9428 -0.0953 -179.6019 -175.2746 63.832 -55.1921 71.5587 -49.3346 -168.3587 -51.1976 -172.0909 68.885 50.4884 -132.454 167.4854 -15.4571 -70.7459 106.3116 -14.348 102.0992 -133.4763 -133.6355 -17.1883 107.2363 100.4892 -143.0636 -18.6391 64.8916 -58.2983 -173.5615 -179.9351 56.875 -58.3882 -54.1244 -177.3143 67.4225 -1.2733 177.8481 -178.3816 0.7399 -177.8206 2.0226 -0.5637 179.2795 178.5938 -61.3924 58.6931 -59.5316 60.4822 -179.4323 58.6529 178.6667 -61.2478 178.6995 -1.0211 -0.4776 179.8018 0.1293 -179.9973 -179.713 0.1603 -179.7498 0.0102 -0.0306 179.7293 179.9179 0.1597 0.045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2036.4781743121 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 -0.0444854883 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.381036 0.000000 3.061142 6.811878 0.000000 4.599203 6.702288 2.245857 0.000000 4.254370 6.541126 3.680927 3.000024 0.000000 5.551052 7.224607 4.505547 3.165645 1.362841 0.000000 5.498725 6.180616 5.674324 4.749466 2.193537 2.262424 0.000000 3.213672 6.100941 1.409968 1.420420 2.490060 3.259195 4.373209 0.000000 4.073843 6.992033 1.450265 2.363741 4.736783 5.321179 6.617546 2.277767 0.000000 5.046860 7.137962 2.331931 1.447450 4.402745 4.599434 6.155419 2.312844 1.538889 0.000000 3.472987 6.816232 2.376740 2.406824 1.452589 2.466192 3.602316 1.538281 3.597308 3.582946 0.000000 2.780868 4.561639 2.453309 2.434992 2.939689 3.804444 4.163081 1.541030 3.002044 3.135788 2.558209 0.000000 4.979555 8.351439 2.426669 3.605794 5.935459 6.493305 7.949706 3.591807 1.515312 2.581030 4.649336 4.463074 0.000000 4.700366 8.564312 2.999135 4.780151 6.662849 7.445512 8.656974 4.363424 2.538654 3.938554 5.289865 5.023977 1.528985 0.000000 1.766185 4.011736 3.049640 3.754909 3.688652 4.795228 4.650623 2.597265 3.741319 4.300631 3.276988 1.401032 5.035537 5.189959 0.000000 4.048163 4.014266 3.597173 2.740179 3.436953 3.902529 4.109489 2.532891 3.754483 3.410539 3.514950 1.398085 5.268341 6.022706 2.387747 0.000000 2.680823 2.719418 4.387871 4.866614 4.660076 5.677048 5.071074 3.877885 4.878561 5.358703 4.536853 2.442918 6.178711 6.260375 1.392512 2.775672 0.000000 4.544843 2.728910 4.790647 4.122888 4.458653 4.932530 4.570055 3.834526 4.890260 4.665028 4.712798 2.442969 6.373833 6.977458 2.781245 1.390135 2.422395 0.000000 4.239709 5.871061 4.557274 4.059152 1.345180 2.211126 1.325877 3.367727 5.634820 5.419023 2.513297 3.226265 6.920659 7.498678 3.593964 3.576537 4.236446 4.219472 0.000000 3.983241 1.761553 5.087716 4.991192 4.966373 5.716232 5.019715 4.339543 5.343818 5.488103 5.110756 2.800108 6.751126 7.061356 2.391891 2.386938 1.388610 1.388040 4.499686 0.000000 6.111332 6.981502 5.572864 4.234641 2.094140 1.320800 1.362934 4.242185 6.385193 5.661722 3.493613 4.384142 7.654784 8.559239 5.213577 4.229896 5.824906 4.947850 2.098920 5.690746 0.000000 3.851558 6.237375 2.070839 2.959338 5.169298 5.841017 6.838842 2.703779 1.095798 2.176497 4.154403 2.833598 2.157334 2.750391 3.344540 3.473989 4.270013 4.376165 5.861226 4.695788 6.761859 0.000000 5.908760 8.212122 2.961486 2.059167 4.924406 4.935463 6.757153 3.088695 2.200113 1.091226 4.081586 4.141530 2.652451 4.156950 5.313520 4.412770 6.423420 5.690208 6.077809 6.562110 6.090493 3.030360 0.000000 5.531544 6.754771 3.180935 2.090010 4.981426 5.087414 6.465857 2.993179 2.195364 1.091725 4.370187 3.349036 3.235067 4.530542 4.513381 3.222880 5.343596 4.294492 5.854263 5.232225 5.992029 2.351074 1.787758 0.000000 4.318417 7.859592 2.637184 2.557441 2.080671 2.635802 4.244708 2.146643 3.754564 3.619452 1.088077 3.479055 4.545312 5.294221 4.283275 4.357655 5.583253 5.639782 3.320004 6.137022 3.852189 4.538925 3.823229 4.547551 0.000000 2.794096 6.827361 2.582055 3.334400 2.066078 3.303726 3.937475 2.158288 3.987696 4.335926 1.087859 2.864386 4.919098 5.248290 3.100434 4.038788 4.355868 5.075168 2.675635 5.183526 4.140251 4.436804 4.883108 5.133831 1.774205 0.000000 5.435185 9.093755 2.643226 3.629052 5.824605 6.276460 7.938966 3.740424 2.131730 2.790427 4.513429 4.904385 1.095248 2.173739 5.587307 5.742362 6.836452 6.966099 6.938306 7.424394 7.521222 3.049387 2.503250 3.647961 4.157160 4.837555 0.000000 5.868790 8.695467 3.351177 4.081638 6.712824 7.141820 8.652034 4.338446 2.117073 2.784209 5.521261 5.081413 1.095290 2.165366 5.730568 5.664350 6.756795 6.701562 7.705348 7.172657 8.282734 2.502709 2.709415 3.140005 5.412161 5.893936 1.761166 0.000000 5.690791 9.620527 3.983842 5.672199 7.601748 8.335873 9.649574 5.358282 3.483920 4.746503 6.199048 6.101839 2.172811 1.093134 6.274401 7.081585 7.335739 8.048059 8.491440 8.141711 9.496833 3.754953 4.768062 5.333780 6.076506 6.149695 2.519773 2.504269 0.000000 4.025338 8.457273 2.713138 4.795997 6.200722 7.107741 8.203808 4.112393 2.820323 4.263518 4.787035 4.815791 2.177372 1.093222 4.826531 5.989026 5.967767 6.955795 6.978336 6.925544 8.201080 3.109851 4.549417 4.992497 4.812609 4.558479 2.531117 3.079897 1.767760 0.000000 4.585754 8.008131 3.396870 5.132043 7.029104 7.868849 8.880788 4.649289 2.795948 4.244500 5.736915 4.978806 2.174847 1.094501 4.976345 5.894452 5.859751 6.670110 7.727928 6.635654 8.889766 2.558023 4.654476 4.616517 5.922787 5.659363 3.084590 2.522562 1.769428 1.769027 0.000000 4.914632 4.865023 3.831108 2.321952 3.479270 3.571084 4.192149 2.690359 3.811330 3.029639 3.649322 2.137114 5.284220 6.274599 3.367866 1.081240 3.856898 2.136369 3.862887 3.366073 3.971676 3.725509 3.897707 2.741027 4.291237 4.409389 5.642542 5.570909 7.277943 6.339839 6.256262 0.000000 2.783727 2.862438 5.085153 5.842782 5.450654 6.556434 5.770156 4.748193 5.633651 6.287372 5.284147 3.419265 6.810914 6.669284 2.152578 3.857056 1.081394 3.403389 4.908551 2.154396 6.656999 4.980082 7.341882 6.308952 6.328149 4.913216 7.499399 7.423024 7.706303 6.297335 6.191722 4.938279 0.000000 5.626477 2.878699 5.694235 4.719703 5.143131 5.382305 4.972153 4.685639 5.652043 5.214847 5.550992 3.419762 7.123286 7.831546 3.863135 2.152989 3.403906 1.081903 4.882673 2.154232 5.248570 5.141485 6.176092 4.675597 6.416747 6.015195 7.708605 7.334028 8.879337 7.894591 7.507625 2.467368 4.299402 0.000000 3.556136 5.461469 4.591071 4.568919 2.130874 3.237442 2.153137 3.590273 5.750541 5.806126 2.831971 3.208152 7.008783 7.375448 3.132311 3.770242 3.665739 4.229842 1.078325 4.167243 3.156554 5.853296 6.556686 6.244895 3.764767 2.593047 7.121471 7.849037 8.384009 6.770534 7.519492 4.319483 4.156082 5.017906 0.000000 7.170561 7.609380 6.494528 4.933069 3.134469 2.099205 2.153736 5.155874 7.196788 6.310552 4.482675 5.299658 8.451855 9.450411 6.192300 4.954457 6.723846 5.584247 3.140328 6.435760 1.078774 7.588436 6.649074 6.555694 4.718429 5.185591 8.280930 9.005879 10.367305 9.148314 9.793883 4.540765 7.576230 5.701367 4.169458 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2958299 0.2262858 0.1656793 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 568 RedAO= T EigKep= 2.53D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 9.48D-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= 585 585 585 585 585 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93750897018 -1777.93750897 1 1.772213094399e+03 -8.257905820697e+03 2.671315095546e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11121 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 4.08D-14 1.00D-09 XBig12= 2.19D+02 5.29D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.08D-14 1.00D-09 XBig12= 5.00D+01 1.33D+00. 108 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 3.72D-01 5.46D-02. 108 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 2.33D-03 3.86D-03. 108 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 6.82D-06 2.23D-04. 99 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 1.49D-08 1.01D-05. 49 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 2.47D-11 4.33D-07. 3 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 3.38D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 691 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 296.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 329.455 23.491 269.746 17.439 -31.874 289.519 344.765 29.006 280.573 21.430 -38.708 315.478 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT83103S Fri Aug 27 21:12:55 2021 1.62459047e+00 -1.49559250e+00 -5.68201006e-01 3.29455067e+02 2.34911254e+01 2.69745995e+02 1.74391248e+01 -3.18742630e+01 2.89518631e+02 -8.7875 0.0011 0.0016 0.0019 2.4571 11.8774 13.7894 27.2816 33.9398 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 12.3005 27.1855 33.8004 54.7678 64.2401 78.2320 108.0352 116.0834 153.1365 170.6996 173.5189 191.0217 203.3443 241.9638 259.7914 277.4986 310.4149 343.1179 353.2131 394.6253 402.2641 416.6337 450.8707 463.0036 510.9060 550.4616 565.9293 627.9083 662.2012 674.8856 681.8809 688.6626 731.4995 742.2093 772.1010 796.3875 824.6346 839.4565 865.9314 881.0676 884.1510 887.0362 906.3636 908.1408 959.8163 987.7174 989.4142 1004.3316 1015.6050 1025.5360 1038.8671 1069.8018 1089.0870 1095.5675 1116.6812 1127.7254 1142.7888 1161.2545 1174.2079 1190.4567 1209.6224 1230.1416 1239.8539 1241.8311 1285.2973 1286.3536 1298.0124 1307.2788 1329.1285 1335.6512 1365.6020 1376.8341 1384.1126 1395.6478 1404.3138 1407.2482 1425.9467 1460.5336 1465.6296 1479.3703 1480.9605 1488.8629 1490.4396 1506.0840 1538.7133 1591.3880 1617.7637 3022.5723 3024.7199 3029.0533 3056.5861 3062.4329 3088.0806 3094.6666 3108.0292 3112.7487 3172.3959 3205.7154 3212.7470 3218.3088 3261.1460 3270.2986 6.6563 3.4346 5.3953 5.2790 5.1534 4.6693 3.1694 5.0554 3.1127 6.4574 6.2610 3.1275 8.3383 1.9167 2.6974 6.6599 7.1679 6.8161 4.8369 2.8629 8.7137 2.8090 3.2315 3.1889 7.4068 4.5359 4.9578 3.8861 3.8691 3.7468 4.7156 4.0803 6.0049 4.2124 2.9523 2.1671 3.2429 1.5506 2.5673 1.6073 2.4598 1.4669 4.0529 1.6802 2.2385 1.3913 1.6221 3.7392 4.8359 3.5442 4.8095 3.3860 2.3653 3.9611 2.6116 2.1312 2.4072 1.5942 1.9023 2.0669 4.1829 1.2636 3.2806 1.6151 2.2395 1.4941 1.1858 6.8200 1.3320 2.7557 1.2525 1.3225 2.1614 1.7830 1.3183 2.1082 1.5886 1.0741 1.2630 2.7636 1.0412 1.0725 2.4190 1.0898 3.4825 7.6861 6.4906 1.0621 1.0496 1.0685 1.0573 1.1017 1.1022 1.1027 1.1122 1.0595 1.1086 1.0898 1.0937 1.0949 1.0951 1.0985 0.0006 0.0015 0.0036 0.0093 0.0125 0.0168 0.0218 0.0401 0.0430 0.1109 0.1111 0.0672 0.2031 0.0661 0.1073 0.3022 0.4069 0.4728 0.3555 0.2627 0.8308 0.2873 0.3870 0.4028 1.1391 0.8098 0.9355 0.9027 0.9996 1.0055 1.2918 1.1401 1.8932 1.3672 1.0370 0.8098 1.2993 0.6438 1.1342 0.7352 1.1329 0.6800 1.9616 0.8164 1.2150 0.7997 0.9356 2.2222 2.9388 2.1962 3.0582 2.2832 1.6530 2.8012 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-0.000008554 -0.000004568 -0.000003896 0.000004650 0.000002294 0.000000144 -0.000006051 0.000013553 -0.000004851 0.000009566 0.000005651 -0.000000100 0.000005481 0.000003163 -0.000001290 0.000009559 0.000006314 -0.000000177 0.000008252 0.000007233 0.000010293 -0.000002727 -0.000004604 -0.000004502 -0.000004072 -0.000002918 -0.000001156 -0.000001035 -0.000006325 0.000001794 0.000002450 -0.000004061 0.000000462 -0.000001931 -0.000001685 0.000005779 -0.000001303 0.000009445 -0.000002886 0.000004425 -0.000003917 -0.000000008 -0.000004908 -0.000006305 0.000005045 -0.000010918 0.000008132 -0.000006364 -0.000010289 -0.000011970 -0.000000974 0.000008638 -0.000010249 0.000002464 0.000007729 0.000002911 -0.000010371 -0.000001412 -0.000002414 0.000000075 -0.000004146 0.000000314 -0.000004016 -0.000000241 -0.000000032 -0.000002878 -0.000002675 0.000002416 -0.000000224 0.000005967 0.000001663 0.000003671 0.000004967 0.000000068 0.000002224 0.000000254 -0.000001414 0.000001601 -0.000003874 -0.000002301 0.000007288 -0.000002403 -0.000001865 0.000006776 -0.000000625 -0.000003533 0.000006330 -0.000003929 0.000001657 -0.000005163 -0.000001744 -0.000001649 0.000003969 -0.000002407 -0.000001721 -0.000005280 -0.000004785 0.000002420 -0.000000187 0.000004780 0.000004188 -0.000008145 0.000007121 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 27-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/water/CONF75/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction etaconazole_RS CONF75 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2036.4781743121 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 -0.0444854883 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.381036 0.000000 3.061142 6.811878 0.000000 4.599203 6.702288 2.245857 0.000000 4.254370 6.541126 3.680927 3.000024 0.000000 5.551052 7.224607 4.505547 3.165645 1.362841 0.000000 5.498725 6.180616 5.674324 4.749466 2.193537 2.262424 0.000000 3.213672 6.100941 1.409968 1.420420 2.490060 3.259195 4.373209 0.000000 4.073843 6.992033 1.450265 2.363741 4.736783 5.321179 6.617546 2.277767 0.000000 5.046860 7.137962 2.331931 1.447450 4.402745 4.599434 6.155419 2.312844 1.538889 0.000000 3.472987 6.816232 2.376740 2.406824 1.452589 2.466192 3.602316 1.538281 3.597308 3.582946 0.000000 2.780868 4.561639 2.453309 2.434992 2.939689 3.804444 4.163081 1.541030 3.002044 3.135788 2.558209 0.000000 4.979555 8.351439 2.426669 3.605794 5.935459 6.493305 7.949706 3.591807 1.515312 2.581030 4.649336 4.463074 0.000000 4.700366 8.564312 2.999135 4.780151 6.662849 7.445512 8.656974 4.363424 2.538654 3.938554 5.289865 5.023977 1.528985 0.000000 1.766185 4.011736 3.049640 3.754909 3.688652 4.795228 4.650623 2.597265 3.741319 4.300631 3.276988 1.401032 5.035537 5.189959 0.000000 4.048163 4.014266 3.597173 2.740179 3.436953 3.902529 4.109489 2.532891 3.754483 3.410539 3.514950 1.398085 5.268341 6.022706 2.387747 0.000000 2.680823 2.719418 4.387871 4.866614 4.660076 5.677048 5.071074 3.877885 4.878561 5.358703 4.536853 2.442918 6.178711 6.260375 1.392512 2.775672 0.000000 4.544843 2.728910 4.790647 4.122888 4.458653 4.932530 4.570055 3.834526 4.890260 4.665028 4.712798 2.442969 6.373833 6.977458 2.781245 1.390135 2.422395 0.000000 4.239709 5.871061 4.557274 4.059152 1.345180 2.211126 1.325877 3.367727 5.634820 5.419023 2.513297 3.226265 6.920659 7.498678 3.593964 3.576537 4.236446 4.219472 0.000000 3.983241 1.761553 5.087716 4.991192 4.966373 5.716232 5.019715 4.339543 5.343818 5.488103 5.110756 2.800108 6.751126 7.061356 2.391891 2.386938 1.388610 1.388040 4.499686 0.000000 6.111332 6.981502 5.572864 4.234641 2.094140 1.320800 1.362934 4.242185 6.385193 5.661722 3.493613 4.384142 7.654784 8.559239 5.213577 4.229896 5.824906 4.947850 2.098920 5.690746 0.000000 3.851558 6.237375 2.070839 2.959338 5.169298 5.841017 6.838842 2.703779 1.095798 2.176497 4.154403 2.833598 2.157334 2.750391 3.344540 3.473989 4.270013 4.376165 5.861226 4.695788 6.761859 0.000000 5.908760 8.212122 2.961486 2.059167 4.924406 4.935463 6.757153 3.088695 2.200113 1.091226 4.081586 4.141530 2.652451 4.156950 5.313520 4.412770 6.423420 5.690208 6.077809 6.562110 6.090493 3.030360 0.000000 5.531544 6.754771 3.180935 2.090010 4.981426 5.087414 6.465857 2.993179 2.195364 1.091725 4.370187 3.349036 3.235067 4.530542 4.513381 3.222880 5.343596 4.294492 5.854263 5.232225 5.992029 2.351074 1.787758 0.000000 4.318417 7.859592 2.637184 2.557441 2.080671 2.635802 4.244708 2.146643 3.754564 3.619452 1.088077 3.479055 4.545312 5.294221 4.283275 4.357655 5.583253 5.639782 3.320004 6.137022 3.852189 4.538925 3.823229 4.547551 0.000000 2.794096 6.827361 2.582055 3.334400 2.066078 3.303726 3.937475 2.158288 3.987696 4.335926 1.087859 2.864386 4.919098 5.248290 3.100434 4.038788 4.355868 5.075168 2.675635 5.183526 4.140251 4.436804 4.883108 5.133831 1.774205 0.000000 5.435185 9.093755 2.643226 3.629052 5.824605 6.276460 7.938966 3.740424 2.131730 2.790427 4.513429 4.904385 1.095248 2.173739 5.587307 5.742362 6.836452 6.966099 6.938306 7.424394 7.521222 3.049387 2.503250 3.647961 4.157160 4.837555 0.000000 5.868790 8.695467 3.351177 4.081638 6.712824 7.141820 8.652034 4.338446 2.117073 2.784209 5.521261 5.081413 1.095290 2.165366 5.730568 5.664350 6.756795 6.701562 7.705348 7.172657 8.282734 2.502709 2.709415 3.140005 5.412161 5.893936 1.761166 0.000000 5.690791 9.620527 3.983842 5.672199 7.601748 8.335873 9.649574 5.358282 3.483920 4.746503 6.199048 6.101839 2.172811 1.093134 6.274401 7.081585 7.335739 8.048059 8.491440 8.141711 9.496833 3.754953 4.768062 5.333780 6.076506 6.149695 2.519773 2.504269 0.000000 4.025338 8.457273 2.713138 4.795997 6.200722 7.107741 8.203808 4.112393 2.820323 4.263518 4.787035 4.815791 2.177372 1.093222 4.826531 5.989026 5.967767 6.955795 6.978336 6.925544 8.201080 3.109851 4.549417 4.992497 4.812609 4.558479 2.531117 3.079897 1.767760 0.000000 4.585754 8.008131 3.396870 5.132043 7.029104 7.868849 8.880788 4.649289 2.795948 4.244500 5.736915 4.978806 2.174847 1.094501 4.976345 5.894452 5.859751 6.670110 7.727928 6.635654 8.889766 2.558023 4.654476 4.616517 5.922787 5.659363 3.084590 2.522562 1.769428 1.769027 0.000000 4.914632 4.865023 3.831108 2.321952 3.479270 3.571084 4.192149 2.690359 3.811330 3.029639 3.649322 2.137114 5.284220 6.274599 3.367866 1.081240 3.856898 2.136369 3.862887 3.366073 3.971676 3.725509 3.897707 2.741027 4.291237 4.409389 5.642542 5.570909 7.277943 6.339839 6.256262 0.000000 2.783727 2.862438 5.085153 5.842782 5.450654 6.556434 5.770156 4.748193 5.633651 6.287372 5.284147 3.419265 6.810914 6.669284 2.152578 3.857056 1.081394 3.403389 4.908551 2.154396 6.656999 4.980082 7.341882 6.308952 6.328149 4.913216 7.499399 7.423024 7.706303 6.297335 6.191722 4.938279 0.000000 5.626477 2.878699 5.694235 4.719703 5.143131 5.382305 4.972153 4.685639 5.652043 5.214847 5.550992 3.419762 7.123286 7.831546 3.863135 2.152989 3.403906 1.081903 4.882673 2.154232 5.248570 5.141485 6.176092 4.675597 6.416747 6.015195 7.708605 7.334028 8.879337 7.894591 7.507625 2.467368 4.299402 0.000000 3.556136 5.461469 4.591071 4.568919 2.130874 3.237442 2.153137 3.590273 5.750541 5.806126 2.831971 3.208152 7.008783 7.375448 3.132311 3.770242 3.665739 4.229842 1.078325 4.167243 3.156554 5.853296 6.556686 6.244895 3.764767 2.593047 7.121471 7.849037 8.384009 6.770534 7.519492 4.319483 4.156082 5.017906 0.000000 7.170561 7.609380 6.494528 4.933069 3.134469 2.099205 2.153736 5.155874 7.196788 6.310552 4.482675 5.299658 8.451855 9.450411 6.192300 4.954457 6.723846 5.584247 3.140328 6.435760 1.078774 7.588436 6.649074 6.555694 4.718429 5.185591 8.280930 9.005879 10.367305 9.148314 9.793883 4.540765 7.576230 5.701367 4.169458 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2958299 0.2262858 0.1656793 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 568 RedAO= T EigKep= 2.53D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 9.48D-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= 585 585 585 585 585 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93750897018 -1777.93750897 1 1.772213099347e+03 -8.257905820356e+03 2.671315090257e+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. PT893.200S Fri Aug 27 21:13:40 2021 GINC-CIBELES2-325 PAULAPLA 27-Aug-2021 0 Wavefunction etaconazole_RS CONF75 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.937509 RMSD=4.198e-09 Dipole=-1.4683546,-1.7258079,-0.2539046 Quadrupole=-0.6898329,-0.8498706,1.5397035,0.9340367,-1.27809,-9.6283916 PG=C01 [X(C14H15Cl2N3O2)] 0 -0.5614471407 0.1280806285 -2.6797387093 0 4.0584075631 -2.127062461 -1.0901424386 0 -2.4186723351 -0.1851763127 -0.2666132124 0 -1.5815325661 0.0488184769 1.8042118418 0 -0.149810098 2.4982366357 0.8291903031 0 -0.090437928 2.8195200804 2.1522877439 0 1.8989720676 3.2134405485 1.149473489 0 -1.3121281824 0.3310445211 0.4384290933 0 -2.7422166174 -1.4409502772 0.3827082825 0 -2.373650443 -1.1617681842 1.8504940908 0 -1.3109948865 1.8562151305 0.2380289259 0 0.0160721392 -0.318269428 0.0036306297 0 -4.1959657319 -1.7882766524 0.1334121564 0 -4.5019550792 -2.056439879 -1.3404451165 0 0.4284924006 -0.4358685903 -1.3301497225 0 0.9022022469 -0.7699851454 0.9861624161 0 1.6579886953 -0.9910101505 -1.6754705267 0 2.1379263704 -1.3256535016 0.6752039865 0 1.0459452719 2.7286295569 0.2577033344 0 2.4986566884 -1.4298108628 -0.661088883 0 1.1519385374 3.2465268108 2.288962085 0 -2.0879352543 -2.2159399645 -0.03211774 0 -3.2498484349 -0.9589627433 2.4684922151 0 -1.7893426583 -1.9739404833 2.287328237 0 -2.2125613577 2.263237572 0.6912630667 0 -1.3124802786 2.0797161111 -0.8266225551 0 -4.8173843479 -0.9719524545 0.5168463898 0 -4.4260457907 -2.6754079621 0.7331807814 0 -5.5522840244 -2.3271835852 -1.4762734387 0 -4.3005414631 -1.1734502582 -1.9527333825 0 -3.8892059418 -2.8786119868 -1.7232043339 0 0.6123087794 -0.6793789306 2.0238677829 0 1.9498509302 -1.0724929091 -2.7135410171 0 2.8019159924 -1.6662591279 1.4585431895 0 1.2389796476 2.5405069656 -0.7863906117 0 1.5295054126 3.5994455538 3.2358754414 Gaussian 16 27-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/water/CONF75/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum etaconazole_RS CONF75 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2036.4781743121 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 -0.0444854883 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.381036 0.000000 3.061142 6.811878 0.000000 4.599203 6.702288 2.245857 0.000000 4.254370 6.541126 3.680927 3.000024 0.000000 5.551052 7.224607 4.505547 3.165645 1.362841 0.000000 5.498725 6.180616 5.674324 4.749466 2.193537 2.262424 0.000000 3.213672 6.100941 1.409968 1.420420 2.490060 3.259195 4.373209 0.000000 4.073843 6.992033 1.450265 2.363741 4.736783 5.321179 6.617546 2.277767 0.000000 5.046860 7.137962 2.331931 1.447450 4.402745 4.599434 6.155419 2.312844 1.538889 0.000000 3.472987 6.816232 2.376740 2.406824 1.452589 2.466192 3.602316 1.538281 3.597308 3.582946 0.000000 2.780868 4.561639 2.453309 2.434992 2.939689 3.804444 4.163081 1.541030 3.002044 3.135788 2.558209 0.000000 4.979555 8.351439 2.426669 3.605794 5.935459 6.493305 7.949706 3.591807 1.515312 2.581030 4.649336 4.463074 0.000000 4.700366 8.564312 2.999135 4.780151 6.662849 7.445512 8.656974 4.363424 2.538654 3.938554 5.289865 5.023977 1.528985 0.000000 1.766185 4.011736 3.049640 3.754909 3.688652 4.795228 4.650623 2.597265 3.741319 4.300631 3.276988 1.401032 5.035537 5.189959 0.000000 4.048163 4.014266 3.597173 2.740179 3.436953 3.902529 4.109489 2.532891 3.754483 3.410539 3.514950 1.398085 5.268341 6.022706 2.387747 0.000000 2.680823 2.719418 4.387871 4.866614 4.660076 5.677048 5.071074 3.877885 4.878561 5.358703 4.536853 2.442918 6.178711 6.260375 1.392512 2.775672 0.000000 4.544843 2.728910 4.790647 4.122888 4.458653 4.932530 4.570055 3.834526 4.890260 4.665028 4.712798 2.442969 6.373833 6.977458 2.781245 1.390135 2.422395 0.000000 4.239709 5.871061 4.557274 4.059152 1.345180 2.211126 1.325877 3.367727 5.634820 5.419023 2.513297 3.226265 6.920659 7.498678 3.593964 3.576537 4.236446 4.219472 0.000000 3.983241 1.761553 5.087716 4.991192 4.966373 5.716232 5.019715 4.339543 5.343818 5.488103 5.110756 2.800108 6.751126 7.061356 2.391891 2.386938 1.388610 1.388040 4.499686 0.000000 6.111332 6.981502 5.572864 4.234641 2.094140 1.320800 1.362934 4.242185 6.385193 5.661722 3.493613 4.384142 7.654784 8.559239 5.213577 4.229896 5.824906 4.947850 2.098920 5.690746 0.000000 3.851558 6.237375 2.070839 2.959338 5.169298 5.841017 6.838842 2.703779 1.095798 2.176497 4.154403 2.833598 2.157334 2.750391 3.344540 3.473989 4.270013 4.376165 5.861226 4.695788 6.761859 0.000000 5.908760 8.212122 2.961486 2.059167 4.924406 4.935463 6.757153 3.088695 2.200113 1.091226 4.081586 4.141530 2.652451 4.156950 5.313520 4.412770 6.423420 5.690208 6.077809 6.562110 6.090493 3.030360 0.000000 5.531544 6.754771 3.180935 2.090010 4.981426 5.087414 6.465857 2.993179 2.195364 1.091725 4.370187 3.349036 3.235067 4.530542 4.513381 3.222880 5.343596 4.294492 5.854263 5.232225 5.992029 2.351074 1.787758 0.000000 4.318417 7.859592 2.637184 2.557441 2.080671 2.635802 4.244708 2.146643 3.754564 3.619452 1.088077 3.479055 4.545312 5.294221 4.283275 4.357655 5.583253 5.639782 3.320004 6.137022 3.852189 4.538925 3.823229 4.547551 0.000000 2.794096 6.827361 2.582055 3.334400 2.066078 3.303726 3.937475 2.158288 3.987696 4.335926 1.087859 2.864386 4.919098 5.248290 3.100434 4.038788 4.355868 5.075168 2.675635 5.183526 4.140251 4.436804 4.883108 5.133831 1.774205 0.000000 5.435185 9.093755 2.643226 3.629052 5.824605 6.276460 7.938966 3.740424 2.131730 2.790427 4.513429 4.904385 1.095248 2.173739 5.587307 5.742362 6.836452 6.966099 6.938306 7.424394 7.521222 3.049387 2.503250 3.647961 4.157160 4.837555 0.000000 5.868790 8.695467 3.351177 4.081638 6.712824 7.141820 8.652034 4.338446 2.117073 2.784209 5.521261 5.081413 1.095290 2.165366 5.730568 5.664350 6.756795 6.701562 7.705348 7.172657 8.282734 2.502709 2.709415 3.140005 5.412161 5.893936 1.761166 0.000000 5.690791 9.620527 3.983842 5.672199 7.601748 8.335873 9.649574 5.358282 3.483920 4.746503 6.199048 6.101839 2.172811 1.093134 6.274401 7.081585 7.335739 8.048059 8.491440 8.141711 9.496833 3.754953 4.768062 5.333780 6.076506 6.149695 2.519773 2.504269 0.000000 4.025338 8.457273 2.713138 4.795997 6.200722 7.107741 8.203808 4.112393 2.820323 4.263518 4.787035 4.815791 2.177372 1.093222 4.826531 5.989026 5.967767 6.955795 6.978336 6.925544 8.201080 3.109851 4.549417 4.992497 4.812609 4.558479 2.531117 3.079897 1.767760 0.000000 4.585754 8.008131 3.396870 5.132043 7.029104 7.868849 8.880788 4.649289 2.795948 4.244500 5.736915 4.978806 2.174847 1.094501 4.976345 5.894452 5.859751 6.670110 7.727928 6.635654 8.889766 2.558023 4.654476 4.616517 5.922787 5.659363 3.084590 2.522562 1.769428 1.769027 0.000000 4.914632 4.865023 3.831108 2.321952 3.479270 3.571084 4.192149 2.690359 3.811330 3.029639 3.649322 2.137114 5.284220 6.274599 3.367866 1.081240 3.856898 2.136369 3.862887 3.366073 3.971676 3.725509 3.897707 2.741027 4.291237 4.409389 5.642542 5.570909 7.277943 6.339839 6.256262 0.000000 2.783727 2.862438 5.085153 5.842782 5.450654 6.556434 5.770156 4.748193 5.633651 6.287372 5.284147 3.419265 6.810914 6.669284 2.152578 3.857056 1.081394 3.403389 4.908551 2.154396 6.656999 4.980082 7.341882 6.308952 6.328149 4.913216 7.499399 7.423024 7.706303 6.297335 6.191722 4.938279 0.000000 5.626477 2.878699 5.694235 4.719703 5.143131 5.382305 4.972153 4.685639 5.652043 5.214847 5.550992 3.419762 7.123286 7.831546 3.863135 2.152989 3.403906 1.081903 4.882673 2.154232 5.248570 5.141485 6.176092 4.675597 6.416747 6.015195 7.708605 7.334028 8.879337 7.894591 7.507625 2.467368 4.299402 0.000000 3.556136 5.461469 4.591071 4.568919 2.130874 3.237442 2.153137 3.590273 5.750541 5.806126 2.831971 3.208152 7.008783 7.375448 3.132311 3.770242 3.665739 4.229842 1.078325 4.167243 3.156554 5.853296 6.556686 6.244895 3.764767 2.593047 7.121471 7.849037 8.384009 6.770534 7.519492 4.319483 4.156082 5.017906 0.000000 7.170561 7.609380 6.494528 4.933069 3.134469 2.099205 2.153736 5.155874 7.196788 6.310552 4.482675 5.299658 8.451855 9.450411 6.192300 4.954457 6.723846 5.584247 3.140328 6.435760 1.078774 7.588436 6.649074 6.555694 4.718429 5.185591 8.280930 9.005879 10.367305 9.148314 9.793883 4.540765 7.576230 5.701367 4.169458 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2958299 0.2262858 0.1656793 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 568 RedAO= T EigKep= 2.53D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 9.48D-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= 585 585 585 585 585 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93750897018 -1777.93750897 1 1.772213099347e+03 -8.257905820356e+03 2.671315090257e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0219 246.89 0.0015 0.000 84 86 0.43325 85 87 0.53917 -1777.75295827 2 Singlet-A 5.5218 224.54 0.1018 0.000 84 87 -0.31731 85 86 0.61638 3 Singlet-A 5.6608 219.02 0.0032 0.000 81 86 0.20485 83 86 0.64815 84 86 -0.16966 4 Singlet-A 5.7657 215.04 0.0061 0.000 81 87 0.17265 83 87 0.63483 84 87 -0.21732 5 Singlet-A 5.7829 214.40 0.0017 0.000 85 88 -0.17739 85 89 0.66462 6 Singlet-A 5.8500 211.94 0.0144 0.000 81 86 -0.19460 82 86 0.65156 84 86 0.11362 7 Singlet-A 5.9709 207.65 0.0211 0.000 81 86 0.62491 82 86 0.18013 83 86 -0.16511 84 86 0.10897 84 87 -0.11400 8 Singlet-A 5.9913 206.94 0.0268 0.000 81 87 -0.15447 82 87 0.63438 83 87 0.11558 84 87 0.19783 9 Singlet-A 6.0135 206.17 0.1739 0.000 81 87 -0.10747 82 86 0.13382 83 86 -0.10410 84 86 -0.24674 84 89 -0.11344 85 87 0.22884 85 88 0.52857 85 89 0.16546 10 Singlet-A 6.0359 205.41 0.0030 0.000 83 89 0.11738 84 88 -0.15518 84 89 0.63777 85 88 0.13456 PT36390.700S Fri Aug 27 21:39:09 2021 GINC-CIBELES2-325 PAULAPLA 27-Aug-2021 0 Electronic spectrum etaconazole_RS CONF75 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.937509 RMSD=4.330e-09 PG=C01 [X(C14H15Cl2N3O2)] 0 -0.5614471407 0.1280806285 -2.6797387093 0 4.0584075631 -2.127062461 -1.0901424386 0 -2.4186723351 -0.1851763127 -0.2666132124 0 -1.5815325661 0.0488184769 1.8042118418 0 -0.149810098 2.4982366357 0.8291903031 0 -0.090437928 2.8195200804 2.1522877439 0 1.8989720676 3.2134405485 1.149473489 0 -1.3121281824 0.3310445211 0.4384290933 0 -2.7422166174 -1.4409502772 0.3827082825 0 -2.373650443 -1.1617681842 1.8504940908 0 -1.3109948865 1.8562151305 0.2380289259 0 0.0160721392 -0.318269428 0.0036306297 0 -4.1959657319 -1.7882766524 0.1334121564 0 -4.5019550792 -2.056439879 -1.3404451165 0 0.4284924006 -0.4358685903 -1.3301497225 0 0.9022022469 -0.7699851454 0.9861624161 0 1.6579886953 -0.9910101505 -1.6754705267 0 2.1379263704 -1.3256535016 0.6752039865 0 1.0459452719 2.7286295569 0.2577033344 0 2.4986566884 -1.4298108628 -0.661088883 0 1.1519385374 3.2465268108 2.288962085 0 -2.0879352543 -2.2159399645 -0.03211774 0 -3.2498484349 -0.9589627433 2.4684922151 0 -1.7893426583 -1.9739404833 2.287328237 0 -2.2125613577 2.263237572 0.6912630667 0 -1.3124802786 2.0797161111 -0.8266225551 0 -4.8173843479 -0.9719524545 0.5168463898 0 -4.4260457907 -2.6754079621 0.7331807814 0 -5.5522840244 -2.3271835852 -1.4762734387 0 -4.3005414631 -1.1734502582 -1.9527333825 0 -3.8892059418 -2.8786119868 -1.7232043339 0 0.6123087794 -0.6793789306 2.0238677829 0 1.9498509302 -1.0724929091 -2.7135410171 0 2.8019159924 -1.6662591279 1.4585431895 0 1.2389796476 2.5405069656 -0.7863906117 0 1.5295054126 3.5994455538 3.2358754414 Gaussian 16 27-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/water/CONF75/o #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point etaconazole_RS CONF75 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1096 A 970 A 970 1417 1096 85 85 2036.4781743121 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 -0.0444854883 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.381036 0.000000 3.061142 6.811878 0.000000 4.599203 6.702288 2.245857 0.000000 4.254370 6.541126 3.680927 3.000024 0.000000 5.551052 7.224607 4.505547 3.165645 1.362841 0.000000 5.498725 6.180616 5.674324 4.749466 2.193537 2.262424 0.000000 3.213672 6.100941 1.409968 1.420420 2.490060 3.259195 4.373209 0.000000 4.073843 6.992033 1.450265 2.363741 4.736783 5.321179 6.617546 2.277767 0.000000 5.046860 7.137962 2.331931 1.447450 4.402745 4.599434 6.155419 2.312844 1.538889 0.000000 3.472987 6.816232 2.376740 2.406824 1.452589 2.466192 3.602316 1.538281 3.597308 3.582946 0.000000 2.780868 4.561639 2.453309 2.434992 2.939689 3.804444 4.163081 1.541030 3.002044 3.135788 2.558209 0.000000 4.979555 8.351439 2.426669 3.605794 5.935459 6.493305 7.949706 3.591807 1.515312 2.581030 4.649336 4.463074 0.000000 4.700366 8.564312 2.999135 4.780151 6.662849 7.445512 8.656974 4.363424 2.538654 3.938554 5.289865 5.023977 1.528985 0.000000 1.766185 4.011736 3.049640 3.754909 3.688652 4.795228 4.650623 2.597265 3.741319 4.300631 3.276988 1.401032 5.035537 5.189959 0.000000 4.048163 4.014266 3.597173 2.740179 3.436953 3.902529 4.109489 2.532891 3.754483 3.410539 3.514950 1.398085 5.268341 6.022706 2.387747 0.000000 2.680823 2.719418 4.387871 4.866614 4.660076 5.677048 5.071074 3.877885 4.878561 5.358703 4.536853 2.442918 6.178711 6.260375 1.392512 2.775672 0.000000 4.544843 2.728910 4.790647 4.122888 4.458653 4.932530 4.570055 3.834526 4.890260 4.665028 4.712798 2.442969 6.373833 6.977458 2.781245 1.390135 2.422395 0.000000 4.239709 5.871061 4.557274 4.059152 1.345180 2.211126 1.325877 3.367727 5.634820 5.419023 2.513297 3.226265 6.920659 7.498678 3.593964 3.576537 4.236446 4.219472 0.000000 3.983241 1.761553 5.087716 4.991192 4.966373 5.716232 5.019715 4.339543 5.343818 5.488103 5.110756 2.800108 6.751126 7.061356 2.391891 2.386938 1.388610 1.388040 4.499686 0.000000 6.111332 6.981502 5.572864 4.234641 2.094140 1.320800 1.362934 4.242185 6.385193 5.661722 3.493613 4.384142 7.654784 8.559239 5.213577 4.229896 5.824906 4.947850 2.098920 5.690746 0.000000 3.851558 6.237375 2.070839 2.959338 5.169298 5.841017 6.838842 2.703779 1.095798 2.176497 4.154403 2.833598 2.157334 2.750391 3.344540 3.473989 4.270013 4.376165 5.861226 4.695788 6.761859 0.000000 5.908760 8.212122 2.961486 2.059167 4.924406 4.935463 6.757153 3.088695 2.200113 1.091226 4.081586 4.141530 2.652451 4.156950 5.313520 4.412770 6.423420 5.690208 6.077809 6.562110 6.090493 3.030360 0.000000 5.531544 6.754771 3.180935 2.090010 4.981426 5.087414 6.465857 2.993179 2.195364 1.091725 4.370187 3.349036 3.235067 4.530542 4.513381 3.222880 5.343596 4.294492 5.854263 5.232225 5.992029 2.351074 1.787758 0.000000 4.318417 7.859592 2.637184 2.557441 2.080671 2.635802 4.244708 2.146643 3.754564 3.619452 1.088077 3.479055 4.545312 5.294221 4.283275 4.357655 5.583253 5.639782 3.320004 6.137022 3.852189 4.538925 3.823229 4.547551 0.000000 2.794096 6.827361 2.582055 3.334400 2.066078 3.303726 3.937475 2.158288 3.987696 4.335926 1.087859 2.864386 4.919098 5.248290 3.100434 4.038788 4.355868 5.075168 2.675635 5.183526 4.140251 4.436804 4.883108 5.133831 1.774205 0.000000 5.435185 9.093755 2.643226 3.629052 5.824605 6.276460 7.938966 3.740424 2.131730 2.790427 4.513429 4.904385 1.095248 2.173739 5.587307 5.742362 6.836452 6.966099 6.938306 7.424394 7.521222 3.049387 2.503250 3.647961 4.157160 4.837555 0.000000 5.868790 8.695467 3.351177 4.081638 6.712824 7.141820 8.652034 4.338446 2.117073 2.784209 5.521261 5.081413 1.095290 2.165366 5.730568 5.664350 6.756795 6.701562 7.705348 7.172657 8.282734 2.502709 2.709415 3.140005 5.412161 5.893936 1.761166 0.000000 5.690791 9.620527 3.983842 5.672199 7.601748 8.335873 9.649574 5.358282 3.483920 4.746503 6.199048 6.101839 2.172811 1.093134 6.274401 7.081585 7.335739 8.048059 8.491440 8.141711 9.496833 3.754953 4.768062 5.333780 6.076506 6.149695 2.519773 2.504269 0.000000 4.025338 8.457273 2.713138 4.795997 6.200722 7.107741 8.203808 4.112393 2.820323 4.263518 4.787035 4.815791 2.177372 1.093222 4.826531 5.989026 5.967767 6.955795 6.978336 6.925544 8.201080 3.109851 4.549417 4.992497 4.812609 4.558479 2.531117 3.079897 1.767760 0.000000 4.585754 8.008131 3.396870 5.132043 7.029104 7.868849 8.880788 4.649289 2.795948 4.244500 5.736915 4.978806 2.174847 1.094501 4.976345 5.894452 5.859751 6.670110 7.727928 6.635654 8.889766 2.558023 4.654476 4.616517 5.922787 5.659363 3.084590 2.522562 1.769428 1.769027 0.000000 4.914632 4.865023 3.831108 2.321952 3.479270 3.571084 4.192149 2.690359 3.811330 3.029639 3.649322 2.137114 5.284220 6.274599 3.367866 1.081240 3.856898 2.136369 3.862887 3.366073 3.971676 3.725509 3.897707 2.741027 4.291237 4.409389 5.642542 5.570909 7.277943 6.339839 6.256262 0.000000 2.783727 2.862438 5.085153 5.842782 5.450654 6.556434 5.770156 4.748193 5.633651 6.287372 5.284147 3.419265 6.810914 6.669284 2.152578 3.857056 1.081394 3.403389 4.908551 2.154396 6.656999 4.980082 7.341882 6.308952 6.328149 4.913216 7.499399 7.423024 7.706303 6.297335 6.191722 4.938279 0.000000 5.626477 2.878699 5.694235 4.719703 5.143131 5.382305 4.972153 4.685639 5.652043 5.214847 5.550992 3.419762 7.123286 7.831546 3.863135 2.152989 3.403906 1.081903 4.882673 2.154232 5.248570 5.141485 6.176092 4.675597 6.416747 6.015195 7.708605 7.334028 8.879337 7.894591 7.507625 2.467368 4.299402 0.000000 3.556136 5.461469 4.591071 4.568919 2.130874 3.237442 2.153137 3.590273 5.750541 5.806126 2.831971 3.208152 7.008783 7.375448 3.132311 3.770242 3.665739 4.229842 1.078325 4.167243 3.156554 5.853296 6.556686 6.244895 3.764767 2.593047 7.121471 7.849037 8.384009 6.770534 7.519492 4.319483 4.156082 5.017906 0.000000 7.170561 7.609380 6.494528 4.933069 3.134469 2.099205 2.153736 5.155874 7.196788 6.310552 4.482675 5.299658 8.451855 9.450411 6.192300 4.954457 6.723846 5.584247 3.140328 6.435760 1.078774 7.588436 6.649074 6.555694 4.718429 5.185591 8.280930 9.005879 10.367305 9.148314 9.793883 4.540765 7.576230 5.701367 4.169458 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2958299 0.2262858 0.1656793 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 970 RedAO= T EigKep= 1.01D-06 NBF= 970 NBsUse= 967 1.00D-06 EigRej= 5.00D-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= 1083 1083 1083 1083 1083 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.94159120395 -1778.00539401107 -0.063802807128 -1778.00532518608 0.000068824995 -1778.00584808699 -0.000522900913 -1778.00588278830 -0.000034701304 -1778.00588666386 -0.000003875567 -1778.00588714254 -0.000000478677 -1778.00588717700 -0.000000034459 -1778.00588718171 -0.000000004713 -1778.00588718207 -0.000000000354 -1778.00588718202 0.000000000045 -1778.00588718226 -0.000000000241 -1778.00588718192 0.000000000341 -1778.00588718 13 1.771903186218e+03 -8.258024668536e+03 2.671675473353e+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. PT38051.400S Fri Aug 27 22:05:50 2021 GINC-CIBELES2-325 PAULAPLA 27-Aug-2021 0 Single Point etaconazole_RSCONF75 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1778.0058872 RMSD=2.208e-09 Dipole=-1.4683773,-1.6737602,-0.2473207 Quadrupole=-0.7472085,-0.7545928,1.5018013,0.8908618,-1.2052894,-9.4412357 PG=C01 [X(C14H15Cl2N3O2)] 0 -0.5614471407 0.1280806285 -2.6797387093 0 4.0584075631 -2.127062461 -1.0901424386 0 -2.4186723351 -0.1851763127 -0.2666132124 0 -1.5815325661 0.0488184769 1.8042118418 0 -0.149810098 2.4982366357 0.8291903031 0 -0.090437928 2.8195200804 2.1522877439 0 1.8989720676 3.2134405485 1.149473489 0 -1.3121281824 0.3310445211 0.4384290933 0 -2.7422166174 -1.4409502772 0.3827082825 0 -2.373650443 -1.1617681842 1.8504940908 0 -1.3109948865 1.8562151305 0.2380289259 0 0.0160721392 -0.318269428 0.0036306297 0 -4.1959657319 -1.7882766524 0.1334121564 0 -4.5019550792 -2.056439879 -1.3404451165 0 0.4284924006 -0.4358685903 -1.3301497225 0 0.9022022469 -0.7699851454 0.9861624161 0 1.6579886953 -0.9910101505 -1.6754705267 0 2.1379263704 -1.3256535016 0.6752039865 0 1.0459452719 2.7286295569 0.2577033344 0 2.4986566884 -1.4298108628 -0.661088883 0 1.1519385374 3.2465268108 2.288962085 0 -2.0879352543 -2.2159399645 -0.03211774 0 -3.2498484349 -0.9589627433 2.4684922151 0 -1.7893426583 -1.9739404833 2.287328237 0 -2.2125613577 2.263237572 0.6912630667 0 -1.3124802786 2.0797161111 -0.8266225551 0 -4.8173843479 -0.9719524545 0.5168463898 0 -4.4260457907 -2.6754079621 0.7331807814 0 -5.5522840244 -2.3271835852 -1.4762734387 0 -4.3005414631 -1.1734502582 -1.9527333825 0 -3.8892059418 -2.8786119868 -1.7232043339 0 0.6123087794 -0.6793789306 2.0238677829 0 1.9498509302 -1.0724929091 -2.7135410171 0 2.8019159924 -1.6662591279 1.4585431895 0 1.2389796476 2.5405069656 -0.7863906117 0 1.5295054126 3.5994455538 3.2358754414