Gaussian 16 GINC-CADMIO PAULAPLA Optimization etaconazole_RR CONF75 gas EM64L-G16RevC.01 14-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 85 85 568 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C14H15Cl2N3O2)] C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 313.0746999999998 0 1 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2523657/Gau-24426.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2523657/" chk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/gas/CONF75/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization etaconazole_RR CONF75 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7325 1.7236 1.4006 1.421 1.3927 1.4098 1.3355 1.4352 1.3421 1.3106 1.3067 1.35 1.5372 1.5286 1.5267 1.5206 1.0971 1.097 1.0896 1.0888 1.0899 1.3922 1.3917 1.522 1.0923 1.0949 1.0904 1.0882 1.0898 1.3863 1.3834 1.0808 1.3834 1.0806 1.3834 1.0806 1.0797 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 109.6607 106.3188 121.8234 109.6379 128.2475 102.589 102.5154 106.284 108.261 111.5363 108.9884 110.6162 110.9971 102.877 111.9557 108.1608 115.5669 109.5313 108.4609 102.9459 111.4941 108.6445 112.1264 113.1566 108.3875 112.7412 108.0571 109.4307 108.9392 109.1984 108.377 123.6567 119.1717 117.1044 115.6931 108.5503 107.2043 109.0419 110.2678 105.5951 112.9828 111.3058 110.0652 107.7263 107.0401 107.475 121.8262 116.3201 121.8381 122.1773 118.8804 118.9397 119.2098 120.1935 120.595 119.0267 120.4328 120.5384 110.2649 123.0543 126.6804 119.3412 120.0674 120.5892 114.9859 121.7653 123.2473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15.6898 132.6479 -104.9498 5.47 130.1836 -110.3736 -32.1458 -148.6168 89.0854 34.6207 -85.7693 154.8466 -175.0057 -0.724 74.5137 -165.0348 -47.2188 -98.6235 21.828 139.644 0.8912 -179.3484 174.7027 -5.5369 0.3511 -179.2214 -0.6206 179.6298 0.1617 179.7271 165.6062 45.6619 -72.53 -79.1924 160.8632 42.6714 42.8753 -77.069 164.7391 -46.7865 136.284 -164.8554 18.2151 74.0299 -102.8996 -24.1409 95.8138 -141.2121 -146.4533 -26.4986 96.4755 90.7152 -149.33 -26.3559 -52.1546 70.7572 -175.6172 65.1827 -171.9054 -58.2799 -171.4208 -48.509 65.1166 -1.0688 -179.5796 175.9194 -2.5913 179.4767 0.0719 2.3476 -177.0571 -56.6159 64.7426 -176.2058 -179.2679 -57.9094 61.1422 65.225 -173.4166 -54.365 -177.5214 2.0096 1.0669 -179.402 -0.5741 179.9422 178.8303 -0.6534 -179.7181 0.8231 0.7527 -178.706 179.4814 -1.0638 -1.0355 178.4194 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2089.3100593267 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 568 RedAO= T EigKep= 2.04D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 5.86D-07 NBFU= 565 Berny optimization. local minimum Step number 13 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00223 0.00377 0.00449 0.00512 0.00769 0.01136 0.01345 0.01635 0.01873 0.02238 0.02260 0.02270 0.02289 0.02306 0.02309 0.02327 0.02573 0.02603 0.02656 0.03232 0.03599 0.04159 0.04403 0.04674 0.04873 0.05088 0.05459 0.05501 0.05678 0.05711 0.05776 0.06661 0.08172 0.08846 0.09108 0.09608 0.10895 0.11089 0.11460 0.12599 0.13186 0.15130 0.15677 0.15991 0.15998 0.16000 0.16002 0.16011 0.16021 0.16059 0.16833 0.20017 0.20637 0.21974 0.22414 0.22670 0.23440 0.23890 0.24735 0.24803 0.25050 0.25214 0.27441 0.29263 0.29504 0.30339 0.30402 0.31551 0.32723 0.33694 0.34032 0.34259 0.34321 0.34590 0.34745 0.34836 0.34854 0.34873 0.35129 0.35371 0.35900 0.35912 0.35977 0.36141 0.36392 0.36628 0.40104 0.41065 0.41242 0.41466 0.43692 0.44810 0.46035 0.48019 0.48400 0.48420 0.51460 0.53852 0.54310 0.55811 0.60778 0.68409 -2.62356747e-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 3.33222 3.31489 2.68871 2.72925 2.66904 2.70113 2.56665 2.73683 2.55752 2.49926 2.49328 2.57568 2.91627 2.90719 2.89936 2.88705 2.07003 2.07063 2.05836 2.05625 2.05790 2.64424 2.64136 2.89395 2.06772 2.07354 2.06509 2.06072 2.06462 2.63095 2.62614 2.04445 2.62549 2.04278 2.62582 2.04447 2.03973 2.03949 1.90833 1.85042 2.12576 1.91062 2.24136 1.78796 1.79167 1.84870 1.87249 1.94763 1.89750 1.93450 1.95842 1.79892 1.93803 1.86804 2.02748 1.91288 1.91015 1.80255 1.93081 1.88244 1.95496 1.97866 1.91068 1.98277 1.88793 1.90967 1.88516 1.88372 1.91393 2.16335 2.07380 2.04505 2.00600 1.88389 1.87537 1.90701 1.93083 1.85416 1.96258 1.92768 1.92486 1.88100 1.87698 1.88828 2.12965 2.02615 2.12710 2.13295 2.06014 2.09003 2.07594 2.10019 2.10702 2.07290 2.10933 2.10092 1.92628 2.14205 2.21485 2.07902 2.09247 2.11164 2.00814 2.12343 2.15159 0.30149 2.32598 -1.80536 0.07305 2.25566 -1.94366 -0.57974 -2.58720 1.53560 0.61250 -1.48222 2.71175 -3.05042 -0.01194 1.33268 -2.85776 -0.77357 -1.68474 0.40801 2.49220 0.01371 -3.12591 3.04342 -0.09621 0.00677 -3.12671 -0.00882 3.13070 0.00109 3.13443 2.84304 0.74871 -1.31936 -1.44820 2.74066 0.67259 0.69785 -1.39647 2.81864 -0.86126 2.32951 -2.91719 0.27358 1.24094 -1.85148 -0.41291 1.66519 -2.44508 -2.53612 -0.45802 1.71490 1.57141 -2.63367 -0.46075 -0.90731 1.22557 -3.06457 1.14033 -3.00998 -1.01692 -2.96580 -0.83292 1.16013 -0.01881 -3.13377 3.07435 -0.04060 3.13301 0.00342 0.03727 -3.09232 -1.03291 1.06904 -3.12779 3.12993 -1.05131 1.03505 1.09459 -3.08665 -1.00029 -3.10036 0.03237 0.01609 -3.13437 -0.00936 3.14080 3.12003 -0.01300 -3.13846 0.01372 0.01203 -3.11898 3.13524 -0.01701 -0.01487 3.11606 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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0.00006 0.00004 0.00002 0.00003 0.00005 0.00003 0.00004 -0.00005 -0.00004 0.00000 0.00002 0.00005 0.00005 -0.00001 -0.00001 0.00004 0.00003 0.00004 0.00006 0.00005 0.00006 0.00006 0.00005 0.00006 -0.00000 -0.00000 -0.00002 -0.00002 -0.00000 -0.00002 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 3.33222 3.31490 2.68869 2.72923 2.66904 2.70111 2.56663 2.73684 2.55753 2.49925 2.49326 2.57568 2.91628 2.90720 2.89935 2.88705 2.07003 2.07063 2.05836 2.05625 2.05790 2.64425 2.64136 2.89396 2.06772 2.07354 2.06509 2.06073 2.06462 2.63096 2.62614 2.04445 2.62549 2.04278 2.62581 2.04447 2.03974 2.03949 1.90836 1.85046 2.12577 1.91063 2.24135 1.78795 1.79166 1.84871 1.87252 1.94759 1.89748 1.93449 1.95845 1.79893 1.93799 1.86807 2.02748 1.91288 1.91016 1.80256 1.93081 1.88244 1.95498 1.97864 1.91067 1.98277 1.88793 1.90965 1.88518 1.88372 1.91393 2.16335 2.07381 2.04504 2.00597 1.88390 1.87539 1.90701 1.93083 1.85415 1.96258 1.92768 1.92486 1.88099 1.87698 1.88829 2.12965 2.02614 2.12711 2.13295 2.06014 2.09003 2.07594 2.10019 2.10702 2.07290 2.10933 2.10092 1.92628 2.14205 2.21486 2.07902 2.09247 2.11165 2.00816 2.12342 2.15158 0.30138 2.32588 -1.80544 0.07309 2.25568 -1.94364 -0.57962 -2.58711 1.53569 0.61241 -1.48234 2.71164 -3.05050 -0.01194 1.33284 -2.85757 -0.77340 -1.68466 0.40811 2.49228 0.01368 -3.12591 3.04347 -0.09612 0.00681 -3.12673 -0.00877 3.13072 0.00103 3.13443 2.84313 0.74879 -1.31929 -1.44809 2.74076 0.67268 0.69795 -1.39638 2.81872 -0.86128 2.32943 -2.91720 0.27352 1.24095 -1.85152 -0.41288 1.66524 -2.44504 -2.53603 -0.45791 1.71499 1.57148 -2.63358 -0.46068 -0.90725 1.22561 -3.06451 1.14037 -3.00995 -1.01689 -2.96575 -0.83289 1.16017 -0.01886 -3.13381 3.07436 -0.04059 3.13305 0.00346 0.03726 -3.09233 -1.03287 1.06907 -3.12775 3.12998 -1.05126 1.03511 1.09465 -3.08660 -1.00023 -3.10036 0.03237 0.01607 -3.13438 -0.00936 3.14078 3.12003 -0.01301 -3.13845 0.01372 0.01203 -3.11898 3.13525 -0.01701 -0.01485 3.11608 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.000825 0.000143 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.712483e-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 1.7633 1.7542 1.4228 1.4443 1.4124 1.4294 1.3582 1.4483 1.3534 1.3225 1.3194 1.363 1.5432 1.5384 1.5343 1.5278 1.0954 1.0957 1.0892 1.0881 1.089 1.3993 1.3977 1.5314 1.0942 1.0973 1.0928 1.0905 1.0925 1.3922 1.3897 1.0819 1.3893 1.081 1.3895 1.0819 1.0794 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 109.3395 106.0213 121.7971 109.4703 128.4207 102.4428 102.6554 105.9229 107.2858 111.5908 108.7188 110.8387 112.2093 103.0707 111.0409 107.031 116.1661 109.5997 109.4435 103.2787 110.6273 107.856 112.0107 113.3691 109.4738 113.6046 108.1704 109.416 108.0114 107.9291 109.6603 123.9506 118.8202 117.1725 114.9353 107.9392 107.4508 109.2639 110.6282 106.2353 112.4476 110.4481 110.2862 107.7733 107.5433 108.1905 122.0199 116.0897 121.8741 122.2091 118.0375 119.7499 118.9429 120.3318 120.7233 118.7686 120.8555 120.3741 110.368 122.7302 126.9017 119.1193 119.8897 120.9882 115.058 121.6635 123.2768 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17.274 133.2691 -103.4396 4.1853 129.2398 -111.3636 -33.2166 -148.2358 87.9837 35.0939 -84.9252 155.3721 -174.7764 -0.6839 76.3569 -163.7374 -44.3221 -96.5284 23.3773 142.7926 0.7856 -179.1017 174.375 -5.5122 0.3879 -179.1475 -0.5054 179.376 0.0626 179.5896 162.8939 42.8981 -75.5939 -82.9757 157.0285 38.5365 39.9841 -80.0117 161.4963 -49.3466 133.4711 -167.1429 15.6748 71.1006 -106.0817 -23.658 95.4083 -140.0926 -145.3087 -26.2424 98.2567 90.0353 -150.8983 -26.3993 -51.9851 70.2197 -175.5868 65.3362 -172.4589 -58.2655 -169.9279 -47.723 66.4705 -1.0776 -179.5515 176.1474 -2.3264 179.508 0.1958 2.1351 -177.177 -59.1813 61.2515 -179.209 179.3316 -60.2356 59.304 62.7153 -176.8519 -57.3123 -177.6376 1.8548 0.9217 -179.5859 -0.5361 179.9544 178.7646 -0.7449 -179.8203 0.7859 0.6894 -178.7044 179.636 -0.9747 -0.852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0479347645 0 0 0 0 0 0 0 0 0 0 0 0 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 5.326382 0.000000 2.956760 6.718355 0.000000 4.513748 6.635844 2.235033 0.000000 4.093352 6.365384 3.651985 3.051281 0.000000 5.302664 6.771797 4.451074 3.143065 1.335529 0.000000 5.230424 5.984379 5.621919 4.886665 2.173394 2.243855 0.000000 3.159414 6.047265 1.400632 1.392718 2.475556 3.148220 4.383266 0.000000 4.206708 7.372025 1.421039 2.298444 4.691287 5.206094 6.681647 2.306606 0.000000 4.897329 6.977490 2.305896 1.409831 4.398103 4.546374 6.217659 2.242923 1.526701 0.000000 3.442587 6.753297 2.382003 2.386571 1.435205 2.421750 3.567087 1.537172 3.484258 3.541318 0.000000 2.735619 4.519523 2.422884 2.403242 2.826331 3.504771 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6.813444 6.723199 3.538374 3.654877 4.188467 4.285068 0.000000 3.952552 1.723599 5.037733 4.961440 4.819249 5.304797 4.854827 4.323738 5.740711 5.370999 5.079150 2.796027 5.956625 4.914726 2.389025 2.384310 1.383383 1.383432 4.522794 0.000000 5.816876 6.520772 5.511252 4.290777 2.065011 1.310589 1.350015 4.173534 6.354470 5.662979 3.447549 4.133511 7.612495 7.629627 4.900892 3.906341 5.438604 4.547556 2.072346 5.280267 0.000000 4.914663 8.429405 2.048102 2.805968 5.085049 5.550146 7.193036 2.962330 1.097065 2.157376 3.785766 4.188857 2.138276 3.489490 4.950677 5.029107 6.212380 6.276236 6.204307 6.773880 6.786262 0.000000 5.002037 6.297859 2.886023 2.079523 4.871785 4.992994 6.449690 2.735103 2.189949 1.097009 4.193160 2.965488 2.675647 2.812297 4.021647 2.978586 4.831372 3.997077 5.804841 4.807164 5.954909 3.038075 0.000000 5.944115 7.911072 3.201186 2.038882 5.055017 4.990465 6.882145 3.157674 2.196895 1.089595 4.241447 4.061341 3.164584 4.011213 5.247749 4.215974 6.275935 5.433013 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0.000000 4.337148 5.584672 3.269648 3.785580 5.919064 6.412448 7.339048 3.640472 2.857991 2.925387 5.143711 3.287948 2.191244 1.090412 3.583206 3.602471 4.093040 4.115031 6.533298 4.322507 7.215590 3.877395 2.203764 3.734843 5.420188 5.689482 3.075033 2.571699 0.000000 3.015843 5.715504 2.730787 4.202084 5.676459 6.500834 7.157342 3.490148 2.891190 3.654198 4.736978 3.201527 2.168905 1.088154 2.943177 4.078312 3.630035 4.612513 6.138560 4.403814 7.291070 3.818740 3.378810 4.606576 4.653788 5.369561 2.480261 3.070189 1.759433 0.000000 4.759259 6.684669 3.979229 5.136260 7.172374 7.836860 8.702319 4.813155 3.500490 4.153487 6.193559 4.636141 2.154607 1.089792 4.579592 5.218602 5.071096 5.665857 7.751688 5.581720 8.691515 4.283652 3.688255 4.842402 6.235054 6.674175 2.483249 2.460511 1.753025 1.756112 0.000000 4.865280 4.825008 3.857657 2.341799 3.358460 3.168792 4.190647 2.687069 4.127549 3.039589 3.570352 2.135000 4.981995 4.716394 3.356619 1.080847 3.839370 2.128165 3.964480 3.360105 3.689291 4.942221 2.739994 3.690853 4.392556 4.164383 5.899326 5.420491 3.981916 4.725277 5.680221 0.000000 2.768335 2.836334 4.997606 5.786869 5.292770 6.202558 5.512262 4.718183 5.958586 6.135054 5.264532 3.402670 5.968938 4.881881 2.143908 3.839330 1.080589 3.384384 4.819536 2.145482 6.263727 6.923642 5.761331 7.212009 4.985244 6.330602 6.320687 6.883824 4.737452 4.000823 5.417395 4.919803 0.000000 5.573734 2.851866 5.670850 4.704968 4.991629 4.919038 4.894834 4.663269 6.051056 5.149199 5.479385 3.404435 6.478529 5.658836 3.844549 2.143843 3.384011 1.080644 4.965808 2.144980 4.833034 7.027503 4.483571 5.870631 6.031518 6.303194 7.380521 6.941906 4.774778 5.518755 6.384766 2.453849 4.279716 0.000000 3.439445 5.740026 4.571204 4.753264 2.132533 3.215768 2.135127 3.712609 5.885996 5.909834 2.829905 3.416739 6.843229 6.656701 3.269899 4.059447 3.862261 4.554702 1.079684 4.466669 3.131381 6.409434 6.197309 6.763643 2.537429 3.704534 7.147691 7.786036 6.587454 5.927236 7.628362 4.593050 4.283421 5.357265 0.000000 6.847896 6.994646 6.428610 4.964774 3.104458 2.090409 2.140797 5.062514 7.150429 6.297401 4.434478 4.993375 8.419546 8.436294 5.823002 4.533805 6.248642 5.049399 3.113148 5.900066 1.078721 7.564759 6.537767 6.673079 5.150793 4.708360 9.100960 8.985007 7.932866 8.171456 9.488620 4.151744 7.094588 5.115671 4.143100 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2999899 0.2605105 0.1843191 0 0 0 0 0 0 0 0 0 0 0 0 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 5.382534 0.000000 3.037752 6.781209 0.000000 4.582564 6.692043 2.263149 0.000000 4.022743 6.440679 3.678967 3.123188 0.000000 5.267764 6.830793 4.525581 3.254390 1.358212 0.000000 5.093737 6.058085 5.659012 4.993268 2.194402 2.265796 0.000000 3.200992 6.095064 1.422803 1.412394 2.503781 3.209515 4.426558 0.000000 4.316601 7.412925 1.444255 2.324768 4.754100 5.321932 6.761474 2.339072 0.000000 4.993416 7.014365 2.332836 1.429374 4.478016 4.677956 6.331269 2.269878 1.534274 0.000000 3.443273 6.833664 2.389722 2.403205 1.448270 2.452583 3.601247 1.543225 3.514122 3.569057 0.000000 2.771966 4.557785 2.449899 2.430541 2.865021 3.559154 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6.329518 6.349592 6.312493 2.379651 1.784052 0.000000 2.815573 6.990991 2.481534 3.294205 2.065032 3.310458 3.925651 2.145693 3.823400 4.249433 1.088121 2.940335 4.913972 5.175461 3.203266 4.126872 4.492538 5.198592 2.662774 5.335280 4.138945 4.081606 4.856603 5.018240 0.000000 4.385014 7.836494 2.741243 2.476210 2.081336 2.659203 4.235526 2.145258 3.572398 3.604067 1.088993 3.457225 5.003203 5.604281 4.305815 4.279726 5.595618 5.573327 3.308071 6.117858 3.860641 3.564050 4.445239 4.048317 1.779678 0.000000 4.612313 8.093941 2.762449 4.414001 6.439665 7.232710 8.361546 4.067629 2.135667 3.504367 5.131314 4.653837 1.094190 2.155956 4.880581 5.578200 5.899468 6.497569 7.226896 6.619131 8.299011 2.382061 3.752268 4.047630 5.046353 5.299289 0.000000 5.647420 8.067122 3.371746 4.115240 6.785113 7.291517 8.671129 4.294154 2.131549 2.809573 5.609496 4.807951 1.097273 2.175600 5.374795 5.330561 6.270721 6.234642 7.704454 6.640489 8.385861 2.496846 2.818062 3.077803 5.849108 5.698762 1.752885 0.000000 4.425718 5.558409 3.287863 3.810975 5.950107 6.492206 7.377373 3.647337 2.868470 2.945130 5.154562 3.267304 2.194873 1.092799 3.597594 3.527238 4.091884 4.033483 6.544775 4.273348 7.291427 3.892364 2.225758 3.767226 5.409907 5.687418 3.083507 2.564599 0.000000 3.036660 5.677505 2.656224 4.140626 5.575665 6.448383 7.047935 3.395170 2.852575 3.613517 4.639810 3.087423 2.168235 1.090488 2.874015 3.946888 3.576399 4.497990 6.008177 4.319342 7.222484 3.786727 3.346496 4.583652 4.538044 5.284482 2.496263 3.078831 1.763773 0.000000 4.772224 6.601338 3.958965 5.161043 7.151448 7.883765 8.667787 4.792985 3.511828 4.191856 6.164442 4.577029 2.167737 1.092548 4.529556 5.127415 5.001665 5.559450 7.686130 5.482656 8.718738 4.308319 3.737162 4.912639 6.161602 6.659025 2.488930 2.498654 1.762849 1.768244 0.000000 4.899531 4.870084 3.843414 2.318688 3.500089 3.343565 4.418983 2.676901 4.076125 2.974742 3.621545 2.132080 4.908664 4.612657 3.363707 1.081878 3.855467 2.143317 4.146233 3.374741 3.918751 4.897077 2.632168 3.626539 4.453240 4.156562 5.829586 5.340303 3.885999 4.577204 5.583338 0.000000 2.790815 2.859626 5.053296 5.832269 5.267957 6.177846 5.420180 4.743535 6.019016 6.187242 5.292431 3.415614 6.008821 4.878494 2.151037 3.854803 1.080995 3.399360 4.754646 2.152542 6.198964 6.978470 5.796761 7.262473 5.049721 6.360977 6.360476 6.914778 4.760249 3.989669 5.364733 4.936283 0.000000 5.620315 2.871516 5.691679 4.721620 5.124146 5.051187 5.114983 4.683530 6.031806 5.123928 5.555859 3.419340 6.419041 5.557503 3.860487 2.154980 3.397803 1.081888 5.151463 2.149774 5.020764 7.013112 4.416577 5.840446 6.138778 6.330367 7.327242 6.862017 4.675137 5.400342 6.267708 2.481463 4.292334 0.000000 3.252572 5.846936 4.548777 4.805539 2.139251 3.240391 2.148500 3.715779 5.896116 5.952796 2.847702 3.442330 6.814476 6.573300 3.213984 4.183214 3.846989 4.695016 1.079381 4.542117 3.153483 6.411860 6.221142 6.811400 2.568020 3.741122 7.088133 7.776591 6.561342 5.763361 7.507279 4.744985 4.220292 5.538482 0.000000 6.769808 7.037443 6.509595 5.100799 3.130384 2.100585 2.153317 5.130500 7.283690 6.461412 4.472161 5.049763 8.537094 8.492256 5.798123 4.682840 6.220531 5.178818 3.135427 5.935877 1.079253 7.701983 6.681410 6.858916 5.188387 4.733036 9.191172 9.140260 8.028682 8.118420 9.542308 4.394485 7.019823 5.310814 4.165862 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2940543 0.2566965 0.1826582 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= 586 586 586 586 586 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 2067.6766044666 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 -0.0472811471 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2072.4846837837 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 -0.0480317934 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2077.3044762412 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 -0.0481782684 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2072.3269975250 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 -0.0477124947 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2072.1024094612 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 -0.0477056743 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2072.8844169809 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 -0.0478486213 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2072.9195893028 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 -0.0478385987 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2072.9047511089 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 -0.0478380939 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2072.9581330346 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 -0.0478458303 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2072.9758659556 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 -0.0478502114 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2072.9450824923 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 -0.0478492653 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2072.9217217147 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 -0.0478474111 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 568 RedAO= T EigKep= 2.11D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 6.51D-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 -1777.40221337628 -1777.58258397773 -0.180370601455 -1777.87208736888 -0.289503391148 -1777.89288922624 -0.020801857356 -1777.91017886586 -0.017289639620 -1777.91109334847 -0.000914482609 -1777.91120506190 -0.000111713428 -1777.91121717026 -0.000012108361 -1777.91121791910 -0.000000748845 -1777.91121802821 -0.000000109108 -1777.91121803548 -0.000000007274 -1777.91121803746 -0.000000001978 -1777.91121803769 -0.000000000227 -1777.91121803760 0.000000000091 -1777.91121803759 0.000000000009 -1777.91121803769 -0.000000000102 -1777.91121804 16 1.772928047198e+03 -8.364155272933e+03 2.724053883136e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839545914 LenY= 1839198404 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. -1.46654407e+00 -8.48938165e-01 -2.77234760e-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 -0.005765090 0.000833493 -0.013376246 0.012097060 0.007947804 0.000841736 -0.005459351 0.003256551 -0.014024788 0.002300095 -0.012075224 0.009629856 -0.007644624 0.004499616 -0.007874940 -0.009454764 -0.006486068 0.015044411 0.015192432 -0.002438859 -0.002282831 0.009562243 -0.003260367 -0.004721017 -0.009783194 0.002725670 0.006381008 -0.006050224 0.006011569 0.008765472 -0.007090669 -0.001594378 -0.005023755 0.000709152 0.000899103 0.001457862 -0.003172830 0.001986037 -0.000632282 0.002990304 0.003313137 -0.000228137 0.002313411 0.000508828 0.003801741 -0.000791564 -0.002204272 0.004783501 0.001835993 0.003050063 -0.003819722 0.001878452 -0.001309411 0.005075500 0.000579132 0.007908294 -0.015469195 -0.005249016 -0.003272420 -0.000592423 0.010802886 -0.009336893 0.011110181 0.000807927 -0.001164511 -0.000638349 0.001245086 -0.000231853 -0.001070791 0.000037025 -0.001088619 -0.000154652 0.000109245 0.001911680 0.000451532 -0.000589809 0.001148224 0.001906793 -0.000635079 -0.000625174 -0.001591368 -0.000812443 -0.000032800 0.001752089 0.000923607 -0.000889319 0.001256837 0.000980583 -0.001699288 -0.001511239 -0.000855325 0.002085410 0.000020396 -0.001683763 -0.000867288 -0.000139238 0.000144455 0.000269325 -0.000423390 0.000915861 0.000330335 0.000665522 -0.000558038 0.000255329 0.000156212 0.000170834 -0.000363723 0.000473717 0.015469195 0.005266986 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1777.91532106229 -1777.91532216102 -0.000001098735 -1777.91532215813 0.000000002896 -1777.91532217765 -0.000000019521 -1777.91532217883 -0.000000001181 -1777.91532217901 -0.000000000179 -1777.91532217925 -0.000000000243 -1777.91532217906 0.000000000194 -1777.91532217898 0.000000000074 -1777.91532218 9 1.772273002696e+03 -8.330895971595e+03 2.707833772416e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839545914 LenY= 1839198404 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) PT61348.800S Wed Jul 14 06:08:53 2021 -1.50284071e+00 -9.43117706e-01 -3.14606838e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1777.9153222 4.152E-9 3.686E-6 0.9571344,-6.2367015,5.2795671,1.1774026,-0.4203012,1.5782711 C01 [X(C14H15Cl2N3O2)] -1.491538 0.8965111 0.4675049 -0.000000845 -0.000000159 -0.000000829 0.000003598 0.000001345 -0.000001313 0.000003547 0.000008038 0.000009551 0.000000616 0.000006842 0.000001403 0.000012567 -0.000005466 0.000013911 -0.000004661 0.000001723 -0.000001098 -0.000001123 0.000003792 -0.000002666 -0.000006948 0.000001222 -0.000004080 0.000006086 -0.000008041 0.000000364 0.000003378 -0.000002679 -0.000007142 -0.000002822 -0.000001892 0.000002328 -0.000005507 -0.000005550 0.000000803 -0.000001181 -0.000001656 -0.000001388 0.000000571 -0.000002065 0.000000830 -0.000002506 0.000000118 -0.000000405 0.000000808 0.000001032 -0.000000087 0.000002662 0.000004900 -0.000006893 0.000002818 -0.000000299 -0.000000681 0.000002308 -0.000007404 -0.000000338 -0.000001837 -0.000002169 -0.000000191 -0.000010140 0.000004002 -0.000010342 -0.000001978 0.000000565 0.000002326 0.000001253 0.000000683 0.000003931 -0.000000986 0.000001083 0.000002425 -0.000001856 -0.000002520 -0.000000689 -0.000000873 -0.000000852 -0.000000330 -0.000001107 0.000001543 0.000001604 0.000000287 0.000003209 0.000001072 0.000001685 0.000000545 0.000000866 0.000001138 -0.000000097 -0.000000937 0.000000633 0.000001807 0.000000481 0.000001492 -0.000000923 0.000000282 -0.000000462 -0.000001843 -0.000000366 0.000000198 0.000000332 -0.000000934 -0.000000113 0.000000653 -0.000000825 -0.000000701 0.000000182 -0.000000644 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-CADMIO PAULAPLA Optimization etaconazole_RR CONF75 gas EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization etaconazole_RR CONF75 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/gas/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 1.7633 1.7542 1.4228 1.4443 1.4124 1.4294 1.3582 1.4483 1.3534 1.3225 1.3194 1.363 1.5432 1.5384 1.5343 1.5278 1.0954 1.0957 1.0892 1.0881 1.089 1.3993 1.3977 1.5314 1.0942 1.0973 1.0928 1.0905 1.0925 1.3922 1.3897 1.0819 1.3893 1.081 1.3895 1.0819 1.0794 1.0793 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 109.3395 106.0213 121.7971 109.4703 128.4207 102.4428 102.6554 105.9229 107.2858 111.5908 108.7188 110.8387 112.2093 103.0707 111.0409 107.031 116.1661 109.5997 109.4435 103.2787 110.6273 107.856 112.0107 113.3691 109.4738 113.6046 108.1704 109.416 108.0114 107.9291 109.6603 123.9506 118.8202 117.1725 114.9353 107.9392 107.4508 109.2639 110.6282 106.2353 112.4476 110.4481 110.2862 107.7733 107.5433 108.1905 122.0199 116.0897 121.8741 122.2091 118.0375 119.7499 118.9429 120.3318 120.7233 118.7686 120.8555 120.3741 110.368 122.7302 126.9017 119.1193 119.8897 120.9882 115.058 121.6635 123.2768 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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-80.0117 161.4963 -49.3466 133.4711 -167.1429 15.6748 71.1006 -106.0817 -23.658 95.4083 -140.0926 -145.3087 -26.2424 98.2567 90.0353 -150.8983 -26.3993 -51.9851 70.2197 -175.5868 65.3362 -172.4589 -58.2655 -169.9279 -47.723 66.4705 -1.0776 -179.5515 176.1474 -2.3264 179.508 0.1958 2.1351 -177.177 -59.1813 61.2515 -179.209 179.3316 -60.2356 59.304 62.7153 -176.8519 -57.3123 -177.6376 1.8548 0.9217 -179.5859 -0.5361 179.9544 178.7646 -0.7449 -179.8203 0.7859 0.6894 -178.7044 179.636 -0.9747 -0.852 178.5372 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00144 0.00211 0.00332 0.00341 0.00369 0.00730 0.01019 0.01219 0.01383 0.01740 0.01803 0.02125 0.02318 0.02424 0.02508 0.02661 0.03013 0.03583 0.03689 0.03747 0.03879 0.03939 0.04194 0.04421 0.04636 0.04766 0.05006 0.05099 0.05324 0.05783 0.05899 0.07074 0.07234 0.07690 0.08194 0.08725 0.09264 0.10177 0.10698 0.10881 0.11287 0.11351 0.11639 0.11745 0.12126 0.12209 0.12289 0.13825 0.14636 0.15508 0.15630 0.16113 0.16134 0.17246 0.18307 0.19269 0.20090 0.20315 0.21379 0.22629 0.23119 0.23356 0.23990 0.24658 0.25443 0.25623 0.25940 0.26320 0.28178 0.28516 0.28869 0.30220 0.31401 0.32311 0.32348 0.32935 0.33029 0.33329 0.33665 0.33724 0.34236 0.34503 0.34769 0.35036 0.35168 0.36115 0.36319 0.36497 0.36782 0.36970 0.37459 0.37964 0.38607 0.41169 0.42824 0.45253 0.45978 0.46430 0.50516 0.50918 0.53229 0.60159 Angle between quadratic step and forces= 71.71 degrees. 1 2 0.00015169 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.33222 3.31489 2.68871 2.72925 2.66904 2.70113 2.56665 2.73683 2.55752 2.49926 2.49328 2.57568 2.91627 2.90719 2.89936 2.88705 2.07003 2.07063 2.05836 2.05625 2.05790 2.64424 2.64136 2.89395 2.06772 2.07354 2.06509 2.06072 2.06462 2.63095 2.62614 2.04445 2.62549 2.04278 2.62582 2.04447 2.03973 2.03949 1.90833 1.85042 2.12576 1.91062 2.24136 1.78796 1.79167 1.84870 1.87249 1.94763 1.89750 1.93450 1.95842 1.79892 1.93803 1.86804 2.02748 1.91288 1.91015 1.80255 1.93081 1.88244 1.95496 1.97866 1.91068 1.98277 1.88793 1.90967 1.88516 1.88372 1.91393 2.16335 2.07380 2.04505 2.00600 1.88389 1.87537 1.90701 1.93083 1.85416 1.96258 1.92768 1.92486 1.88100 1.87698 1.88828 2.12965 2.02615 2.12710 2.13295 2.06014 2.09003 2.07594 2.10019 2.10702 2.07290 2.10933 2.10092 1.92628 2.14205 2.21485 2.07902 2.09247 2.11164 2.00814 2.12343 2.15159 0.30149 2.32598 -1.80536 0.07305 2.25566 -1.94366 -0.57974 -2.58720 1.53560 0.61250 -1.48222 2.71175 -3.05042 -0.01194 1.33268 -2.85776 -0.77357 -1.68474 0.40801 2.49220 0.01371 -3.12591 3.04342 -0.09621 0.00677 -3.12671 -0.00882 3.13070 0.00109 3.13443 2.84304 0.74871 -1.31936 -1.44820 2.74066 0.67259 0.69785 -1.39647 2.81864 -0.86126 2.32951 -2.91719 0.27358 1.24094 -1.85148 -0.41291 1.66519 -2.44508 -2.53612 -0.45802 1.71490 1.57141 -2.63367 -0.46075 -0.90731 1.22557 -3.06457 1.14033 -3.00998 -1.01692 -2.96580 -0.83292 1.16013 -0.01881 -3.13377 3.07435 -0.04060 3.13301 0.00342 0.03727 -3.09232 -1.03291 1.06904 -3.12779 3.12993 -1.05131 1.03505 1.09459 -3.08665 -1.00029 -3.10036 0.03237 0.01609 -3.13437 -0.00936 3.14080 3.12003 -0.01300 -3.13846 0.01372 0.01203 -3.11898 3.13524 -0.01701 -0.01487 3.11606 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00003 0.00000 -0.00002 -0.00003 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00003 0.00000 0.00002 -0.00000 -0.00002 -0.00001 0.00002 0.00004 -0.00004 -0.00002 -0.00001 0.00002 0.00000 -0.00005 0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00003 -0.00002 -0.00002 -0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00003 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00016 -0.00015 -0.00013 0.00011 0.00009 0.00009 0.00014 0.00009 0.00009 -0.00008 -0.00011 -0.00009 -0.00015 0.00002 0.00023 0.00026 0.00023 0.00002 0.00005 0.00002 -0.00004 0.00001 0.00015 0.00020 0.00000 -0.00002 0.00004 -0.00002 -0.00002 -0.00000 0.00003 0.00002 0.00002 0.00006 0.00005 0.00005 0.00004 0.00003 0.00003 0.00001 -0.00008 0.00003 -0.00006 0.00005 -0.00004 -0.00002 0.00001 -0.00002 0.00003 0.00006 0.00003 0.00002 0.00005 0.00002 0.00006 0.00006 0.00007 0.00004 0.00003 0.00005 0.00004 0.00004 0.00005 -0.00010 -0.00009 -0.00001 0.00000 0.00009 0.00009 0.00001 -0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00003 0.00002 0.00003 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00003 0.00001 -0.00002 0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00002 -0.00002 -0.00003 0.00000 -0.00002 -0.00003 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00003 0.00000 0.00002 -0.00000 -0.00002 -0.00001 0.00002 0.00004 -0.00004 -0.00002 -0.00001 0.00002 0.00000 -0.00005 0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00003 -0.00002 -0.00002 -0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00003 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00016 -0.00015 -0.00013 0.00011 0.00009 0.00009 0.00014 0.00009 0.00009 -0.00008 -0.00011 -0.00009 -0.00015 0.00002 0.00023 0.00026 0.00023 0.00002 0.00005 0.00002 -0.00004 0.00001 0.00015 0.00020 0.00000 -0.00002 0.00004 -0.00002 -0.00002 -0.00000 0.00003 0.00002 0.00002 0.00006 0.00005 0.00005 0.00004 0.00003 0.00003 0.00001 -0.00008 0.00003 -0.00006 0.00005 -0.00004 -0.00002 0.00001 -0.00002 0.00003 0.00006 0.00003 0.00002 0.00005 0.00002 0.00006 0.00006 0.00007 0.00004 0.00003 0.00005 0.00004 0.00004 0.00005 -0.00010 -0.00009 -0.00001 0.00000 0.00009 0.00009 0.00001 -0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00003 0.00002 0.00003 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00003 0.00001 -0.00002 0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00002 3.33222 3.31491 2.68868 2.72922 2.66904 2.70111 2.56662 2.73684 2.55753 2.49925 2.49327 2.57568 2.91628 2.90719 2.89934 2.88706 2.07003 2.07064 2.05837 2.05625 2.05790 2.64425 2.64136 2.89396 2.06772 2.07355 2.06509 2.06073 2.06462 2.63097 2.62614 2.04446 2.62549 2.04278 2.62581 2.04447 2.03974 2.03949 1.90835 1.85045 2.12576 1.91063 2.24136 1.78795 1.79167 1.84872 1.87253 1.94758 1.89748 1.93449 1.95844 1.79893 1.93798 1.86808 2.02749 1.91288 1.91015 1.80256 1.93082 1.88245 1.95498 1.97864 1.91066 1.98277 1.88793 1.90965 1.88518 1.88373 1.91392 2.16335 2.07382 2.04504 2.00597 1.88391 1.87540 1.90702 1.93082 1.85415 1.96258 1.92769 1.92486 1.88099 1.87698 1.88828 2.12964 2.02614 2.12711 2.13295 2.06015 2.09002 2.07593 2.10019 2.10702 2.07291 2.10932 2.10093 1.92628 2.14205 2.21485 2.07903 2.09246 2.11165 2.00816 2.12342 2.15158 0.30133 2.32583 -1.80549 0.07315 2.25575 -1.94357 -0.57960 -2.58711 1.53570 0.61243 -1.48234 2.71166 -3.05057 -0.01191 1.33291 -2.85750 -0.77334 -1.68471 0.40806 2.49222 0.01367 -3.12590 3.04357 -0.09601 0.00677 -3.12673 -0.00878 3.13068 0.00107 3.13443 2.84307 0.74873 -1.31934 -1.44814 2.74071 0.67264 0.69790 -1.39644 2.81867 -0.86125 2.32943 -2.91716 0.27352 1.24099 -1.85151 -0.41293 1.66520 -2.44510 -2.53609 -0.45796 1.71493 1.57143 -2.63363 -0.46073 -0.90725 1.22562 -3.06450 1.14037 -3.00994 -1.01688 -2.96576 -0.83288 1.16018 -0.01891 -3.13386 3.07435 -0.04060 3.13310 0.00350 0.03727 -3.09232 -1.03289 1.06905 -3.12777 3.12994 -1.05130 1.03507 1.09462 -3.08663 -1.00026 -3.10036 0.03236 0.01608 -3.13438 -0.00936 3.14077 3.12004 -0.01302 -3.13844 0.01373 0.01205 -3.11896 3.13523 -0.01702 -0.01485 3.11608 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001041 0.000152 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.480083e-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 1.7633 1.7542 1.4228 1.4443 1.4124 1.4294 1.3582 1.4483 1.3534 1.3225 1.3194 1.363 1.5432 1.5384 1.5343 1.5278 1.0954 1.0957 1.0892 1.0881 1.089 1.3993 1.3977 1.5314 1.0942 1.0973 1.0928 1.0905 1.0925 1.3922 1.3897 1.0819 1.3893 1.081 1.3895 1.0819 1.0794 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 109.3395 106.0213 121.7971 109.4703 128.4207 102.4428 102.6554 105.9229 107.2858 111.5908 108.7188 110.8387 112.2093 103.0707 111.0409 107.031 116.1661 109.5997 109.4435 103.2787 110.6273 107.856 112.0107 113.3691 109.4738 113.6046 108.1704 109.416 108.0114 107.9291 109.6603 123.9506 118.8202 117.1725 114.9353 107.9392 107.4508 109.2639 110.6282 106.2353 112.4476 110.4481 110.2862 107.7733 107.5433 108.1905 122.0199 116.0897 121.8741 122.2091 118.0375 119.7499 118.9429 120.3318 120.7233 118.7686 120.8555 120.3741 110.368 122.7302 126.9017 119.1193 119.8897 120.9882 115.058 121.6635 123.2768 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17.274 133.2691 -103.4396 4.1853 129.2398 -111.3636 -33.2166 -148.2358 87.9837 35.0939 -84.9252 155.3721 -174.7764 -0.6839 76.3569 -163.7374 -44.3221 -96.5284 23.3773 142.7926 0.7856 -179.1017 174.375 -5.5122 0.3879 -179.1475 -0.5054 179.376 0.0626 179.5896 162.8939 42.8981 -75.5939 -82.9757 157.0285 38.5365 39.9841 -80.0117 161.4963 -49.3466 133.4711 -167.1429 15.6748 71.1006 -106.0817 -23.658 95.4083 -140.0926 -145.3087 -26.2424 98.2567 90.0353 -150.8983 -26.3993 -51.9851 70.2197 -175.5868 65.3362 -172.4589 -58.2655 -169.9279 -47.723 66.4705 -1.0776 -179.5515 176.1474 -2.3264 179.508 0.1958 2.1351 -177.177 -59.1813 61.2515 -179.209 179.3316 -60.2356 59.304 62.7153 -176.8519 -57.3123 -177.6376 1.8548 0.9217 -179.5859 -0.5361 179.9544 178.7646 -0.7449 -179.8203 0.7859 0.6894 -178.7044 179.636 -0.9747 -0.852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2072.9217217146 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 -0.0478474111 0.000000 5.382534 0.000000 3.037752 6.781209 0.000000 4.582564 6.692043 2.263149 0.000000 4.022743 6.440679 3.678967 3.123188 0.000000 5.267764 6.830793 4.525581 3.254390 1.358212 0.000000 5.093737 6.058085 5.659012 4.993268 2.194402 2.265796 0.000000 3.200992 6.095064 1.422803 1.412394 2.503781 3.209515 4.426558 0.000000 4.316601 7.412925 1.444255 2.324768 4.754100 5.321932 6.761474 2.339072 0.000000 4.993416 7.014365 2.332836 1.429374 4.478016 4.677956 6.331269 2.269878 1.534274 0.000000 3.443273 6.833664 2.389722 2.403205 1.448270 2.452583 3.601247 1.543225 3.514122 3.569057 0.000000 2.771966 4.557785 2.449899 2.430541 2.865021 3.559154 4.125536 1.538420 3.300996 3.059055 2.557944 0.000000 4.569585 7.427637 2.450373 3.658572 5.995499 6.652904 7.866538 3.511190 1.527760 2.599104 4.792211 3.999443 0.000000 4.064347 6.172933 2.947245 4.091224 6.089248 6.801172 7.661598 3.707620 2.579154 3.217303 5.106387 3.567771 1.531414 0.000000 1.763334 4.009273 3.030157 3.747359 3.529810 4.485028 4.415141 2.594059 4.080419 4.219696 3.277631 1.399273 4.434060 3.692752 0.000000 4.040692 4.012683 3.600514 2.738382 3.411095 3.618173 4.211043 2.528560 4.085267 3.328038 3.510753 1.397747 4.736694 4.185642 2.387049 0.000000 2.684582 2.716498 4.361280 4.857263 4.505421 5.310723 4.816461 3.873720 5.266755 5.257392 4.545794 2.440027 5.407036 4.357970 1.392241 2.773874 0.000000 4.539146 2.727122 4.780738 4.118408 4.409355 4.589322 4.624680 3.829337 5.271509 4.564112 4.717130 2.440415 5.663170 4.791447 2.778699 1.389694 2.418464 0.000000 3.912167 5.957115 4.538183 4.285878 1.353384 2.213998 1.319386 3.452105 5.756985 5.566950 2.522939 3.297213 6.830389 6.683564 3.491740 3.794099 4.168959 4.426011 0.000000 3.987462 1.754166 5.070569 4.988977 4.868731 5.345870 4.911059 4.340971 5.755150 5.381830 5.128666 2.803693 5.937496 4.848056 2.395995 2.391800 1.389348 1.389522 4.586513 0.000000 5.735405 6.577109 5.579528 4.414075 2.089967 1.322550 1.362992 4.234287 6.469004 5.805072 3.484180 4.188133 7.707503 7.664675 4.875813 4.055335 5.417015 4.678838 2.094397 5.323601 0.000000 5.010328 8.470119 2.052445 2.824015 5.142914 5.666164 7.270603 2.987426 1.095411 2.163670 3.807006 4.208252 2.155953 3.501651 4.996701 5.018813 6.253245 6.271504 6.247185 6.787745 6.901606 0.000000 5.087616 6.307451 2.905261 2.085005 4.929622 5.099605 6.541949 2.740646 2.194254 1.095731 4.203849 2.960109 2.696415 2.831545 4.049406 2.917831 4.851637 3.945755 5.862359 4.790366 6.074701 3.045646 0.000000 6.037627 7.944027 3.224071 2.045564 5.137479 5.129794 7.008346 3.180062 2.205947 1.089237 4.263061 4.079964 3.200543 4.046367 5.291731 4.194625 6.314395 5.416173 6.329518 6.349592 6.312493 2.379651 1.784052 0.000000 2.815573 6.990991 2.481534 3.294205 2.065032 3.310458 3.925651 2.145693 3.823400 4.249433 1.088121 2.940335 4.913972 5.175461 3.203266 4.126872 4.492538 5.198592 2.662774 5.335280 4.138945 4.081606 4.856603 5.018240 0.000000 4.385014 7.836494 2.741243 2.476210 2.081336 2.659203 4.235526 2.145258 3.572398 3.604067 1.088993 3.457225 5.003203 5.604281 4.305815 4.279726 5.595618 5.573327 3.308071 6.117858 3.860641 3.564050 4.445239 4.048317 1.779678 0.000000 4.612313 8.093941 2.762449 4.414001 6.439665 7.232710 8.361546 4.067629 2.135667 3.504367 5.131314 4.653837 1.094190 2.155956 4.880581 5.578200 5.899468 6.497569 7.226896 6.619131 8.299011 2.382061 3.752268 4.047630 5.046353 5.299289 0.000000 5.647420 8.067122 3.371746 4.115240 6.785113 7.291517 8.671129 4.294154 2.131549 2.809573 5.609496 4.807951 1.097273 2.175600 5.374795 5.330561 6.270721 6.234642 7.704454 6.640489 8.385861 2.496846 2.818062 3.077803 5.849108 5.698762 1.752885 0.000000 4.425718 5.558409 3.287863 3.810975 5.950107 6.492206 7.377373 3.647337 2.868470 2.945130 5.154562 3.267304 2.194873 1.092799 3.597594 3.527238 4.091884 4.033483 6.544775 4.273348 7.291427 3.892364 2.225758 3.767226 5.409907 5.687418 3.083507 2.564599 0.000000 3.036660 5.677505 2.656224 4.140626 5.575665 6.448383 7.047935 3.395170 2.852575 3.613517 4.639810 3.087423 2.168235 1.090488 2.874015 3.946888 3.576399 4.497990 6.008177 4.319342 7.222484 3.786727 3.346496 4.583652 4.538044 5.284482 2.496263 3.078831 1.763773 0.000000 4.772224 6.601338 3.958965 5.161043 7.151448 7.883765 8.667787 4.792985 3.511828 4.191856 6.164442 4.577029 2.167737 1.092548 4.529556 5.127415 5.001665 5.559450 7.686130 5.482656 8.718738 4.308319 3.737162 4.912639 6.161602 6.659025 2.488930 2.498654 1.762849 1.768244 0.000000 4.899531 4.870084 3.843414 2.318688 3.500089 3.343565 4.418983 2.676901 4.076125 2.974742 3.621545 2.132080 4.908664 4.612657 3.363707 1.081878 3.855467 2.143317 4.146233 3.374741 3.918751 4.897077 2.632168 3.626539 4.453240 4.156562 5.829586 5.340303 3.885999 4.577204 5.583338 0.000000 2.790815 2.859626 5.053296 5.832269 5.267957 6.177846 5.420180 4.743535 6.019016 6.187242 5.292431 3.415614 6.008821 4.878494 2.151037 3.854803 1.080995 3.399360 4.754646 2.152542 6.198964 6.978470 5.796761 7.262473 5.049721 6.360977 6.360476 6.914778 4.760249 3.989669 5.364733 4.936283 0.000000 5.620315 2.871516 5.691679 4.721620 5.124146 5.051187 5.114983 4.683530 6.031806 5.123928 5.555859 3.419340 6.419041 5.557503 3.860487 2.154980 3.397803 1.081888 5.151463 2.149774 5.020764 7.013112 4.416577 5.840446 6.138778 6.330367 7.327242 6.862017 4.675137 5.400342 6.267708 2.481463 4.292334 0.000000 3.252572 5.846936 4.548777 4.805539 2.139251 3.240391 2.148500 3.715779 5.896116 5.952796 2.847702 3.442330 6.814476 6.573300 3.213984 4.183214 3.846989 4.695016 1.079381 4.542117 3.153483 6.411860 6.221142 6.811400 2.568020 3.741122 7.088133 7.776591 6.561342 5.763361 7.507279 4.744985 4.220292 5.538482 0.000000 6.769808 7.037443 6.509595 5.100799 3.130384 2.100585 2.153317 5.130500 7.283690 6.461412 4.472161 5.049763 8.537094 8.492256 5.798123 4.682840 6.220531 5.178818 3.135427 5.935877 1.079253 7.701983 6.681410 6.858916 5.188387 4.733036 9.191172 9.140260 8.028682 8.118420 9.542308 4.394485 7.019823 5.310814 4.165862 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2940543 0.2566965 0.1826582 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 568 RedAO= T EigKep= 2.11D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 6.51D-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 -1777.91532217910 -1777.91532218 1 1.772273003147e+03 -8.330895970730e+03 2.707833771100e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839545914 LenY= 1839198404 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11114 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1840250880 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= 840000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 82.59% of shell-pairs survive, threshold= 0.20 IRatSp=83. 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= 2.17D+02 4.91D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.08D-14 1.00D-09 XBig12= 6.81D+01 1.44D+00. 108 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 7.06D-01 6.19D-02. 108 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 4.22D-03 5.33D-03. 108 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 1.04D-05 2.58D-04. 103 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 1.77D-08 9.25D-06. 48 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 2.43D-11 3.54D-07. 3 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 3.22D-14 1.53D-08. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 694 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.423 -12.437 191.633 -7.194 -8.454 191.370 342.620 -33.189 266.191 -15.030 -23.289 338.165 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT52909.500S Wed Jul 14 07:59:12 2021 -1.50284034e+00 -9.43117656e-01 -3.14607334e-01 2.34422793e+02 -1.24368912e+01 1.91632594e+02 -7.19429565e+00 -8.45449280e+00 1.91369684e+02 -5.1389 -4.4521 -2.1584 -0.0015 -0.0006 0.0013 22.5479 27.2958 46.9792 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 22.5406 27.2917 46.9786 59.0357 63.9321 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0.0023492 0.0717284 0.0525581 0.0356573 -0.0313536 -0.0186899 0.0965345 0.0236978 -0.0027834 -0.3414715 -0.1264426 -0.1802564 -0.1374523 -0.1398658 -0.0893448 -0.1649656 -0.0847655 -0.1847236 -0.2214608 -0.1401237 0.0849892 -0.136325 -0.1890656 0.011985 0.063146 0.0053992 -0.0053398 0.6150056 -0.3375654 -0.0829624 -0.1171976 0.1228368 -0.0160581 -0.0588706 0.0501902 0.0847254 0.944595 0.6415941 0.1034005 0.6318724 0.4244059 0.014791 0.1232852 0.031473 0.1275681 0.2153776 -0.0222507 -0.0244468 -0.0399775 0.1442808 -0.207538 -0.0368158 -0.2356724 0.3706227 -0.1840923 -0.047456 0.0145646 -0.0979261 -0.0703147 0.0005733 0.0168037 -0.0178974 0.0135905 -0.028 -0.0643259 -0.053154 -0.0130935 -0.0898135 -0.0907684 -0.012212 -0.062713 0.015424 -0.0250706 -0.0219449 0.1018888 -0.0339211 0.0268319 0.063298 0.081003 0.0116879 -0.0183951 0.036728 0.0555585 0.0412211 0.0680936 0.0811204 0.0306362 -0.0057122 0.0120628 -0.0127634 -0.0370422 0.02621 0.0054716 -0.0694289 -0.0268125 0.0025906 0.0221963 0.022935 0.0890587 -0.0307043 -0.0052602 -0.0704437 0.0078465 0.0058086 0.0105516 -0.1343936 0.0447078 -0.056389 -0.0419143 0.0060672 0.0837616 0.0317426 0.0073699 -0.018237 0.1448908 -0.0393898 -0.0730651 -0.0382409 -0.0165238 -0.0818778 -0.0153741 0.0644691 0.0488794 -0.11401 0.026475 -0.0514896 0.001175 -0.0304971 0.0540854 -0.0295267 0.0660767 -0.0404133 0.0902036 -0.0186759 -0.0357911 0.0151805 0.0624439 0.0009515 0.0636396 -0.1644233 0.0111132 0.0012251 0.0187157 0.0868941 0.1117816 -0.021436 -0.0013605 -0.0187697 0.09479 0.0391689 0.0087953 0.0332044 0.0363532 0.0907813 -0.0302572 0.0072458 -0.0330974 0.0988746 0.0310013 0.0079056 0.0372871 0.0494935 0.0560893 -0.0294662 -0.0553202 -0.0253918 0.1105792 0.0106111 -0.0549173 0.0048619 0.0227001 0.0786485 0.0021635 -0.0210144 0.0141078 0.1297474 0.0800264 -0.0236226 0.0824501 0.0694667 0.0619809 0.0433935 -0.0227828 0.0275773 0.0925975 0.0566086 -0.0245737 0.0673882 0.0444717 234.8491666|12.1726975|193.0423302|5.1083943|-9.0633749|189.5335738 -0.000000853 -0.000000154 -0.000000845 0.000003593 0.000001346 -0.000001322 0.000003545 0.000008037 0.000009545 0.000000615 0.000006839 0.000001406 0.000012576 -0.000005460 0.000013899 -0.000004671 0.000001714 -0.000001089 -0.000001126 0.000003802 -0.000002680 -0.000006955 0.000001222 -0.000004034 0.000006088 -0.000008050 0.000000362 0.000003375 -0.000002678 -0.000007145 -0.000002817 -0.000001907 0.000002335 -0.000005515 -0.000005579 0.000000840 -0.000001181 -0.000001658 -0.000001386 0.000000558 -0.000002062 0.000000840 -0.000002474 0.000000136 -0.000000450 0.000000835 0.000001060 -0.000000090 0.000002651 0.000004916 -0.000006901 0.000002832 -0.000000280 -0.000000690 0.000002307 -0.000007405 -0.000000342 -0.000001859 -0.000002203 -0.000000145 -0.000010138 0.000004001 -0.000010335 -0.000001976 0.000000567 0.000002326 0.000001254 0.000000682 0.000003932 -0.000000983 0.000001084 0.000002423 -0.000001858 -0.000002518 -0.000000695 -0.000000878 -0.000000854 -0.000000329 -0.000001108 0.000001544 0.000001602 0.000000288 0.000003209 0.000001071 0.000001688 0.000000545 0.000000869 0.000001144 -0.000000099 -0.000000947 0.000000634 0.000001809 0.000000480 0.000001490 -0.000000924 0.000000279 -0.000000461 -0.000001838 -0.000000380 0.000000187 0.000000331 -0.000000950 -0.000000113 0.000000648 -0.000000818 -0.000000697 0.000000177 -0.000000639 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 14-Jul-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 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_RR/gas/CONF75/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction etaconazole_RR CONF75 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2072.9217217146 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 -0.0478474111 0.000000 5.382534 0.000000 3.037752 6.781209 0.000000 4.582564 6.692043 2.263149 0.000000 4.022743 6.440679 3.678967 3.123188 0.000000 5.267764 6.830793 4.525581 3.254390 1.358212 0.000000 5.093737 6.058085 5.659012 4.993268 2.194402 2.265796 0.000000 3.200992 6.095064 1.422803 1.412394 2.503781 3.209515 4.426558 0.000000 4.316601 7.412925 1.444255 2.324768 4.754100 5.321932 6.761474 2.339072 0.000000 4.993416 7.014365 2.332836 1.429374 4.478016 4.677956 6.331269 2.269878 1.534274 0.000000 3.443273 6.833664 2.389722 2.403205 1.448270 2.452583 3.601247 1.543225 3.514122 3.569057 0.000000 2.771966 4.557785 2.449899 2.430541 2.865021 3.559154 4.125536 1.538420 3.300996 3.059055 2.557944 0.000000 4.569585 7.427637 2.450373 3.658572 5.995499 6.652904 7.866538 3.511190 1.527760 2.599104 4.792211 3.999443 0.000000 4.064347 6.172933 2.947245 4.091224 6.089248 6.801172 7.661598 3.707620 2.579154 3.217303 5.106387 3.567771 1.531414 0.000000 1.763334 4.009273 3.030157 3.747359 3.529810 4.485028 4.415141 2.594059 4.080419 4.219696 3.277631 1.399273 4.434060 3.692752 0.000000 4.040692 4.012683 3.600514 2.738382 3.411095 3.618173 4.211043 2.528560 4.085267 3.328038 3.510753 1.397747 4.736694 4.185642 2.387049 0.000000 2.684582 2.716498 4.361280 4.857263 4.505421 5.310723 4.816461 3.873720 5.266755 5.257392 4.545794 2.440027 5.407036 4.357970 1.392241 2.773874 0.000000 4.539146 2.727122 4.780738 4.118408 4.409355 4.589322 4.624680 3.829337 5.271509 4.564112 4.717130 2.440415 5.663170 4.791447 2.778699 1.389694 2.418464 0.000000 3.912167 5.957115 4.538183 4.285878 1.353384 2.213998 1.319386 3.452105 5.756985 5.566950 2.522939 3.297213 6.830389 6.683564 3.491740 3.794099 4.168959 4.426011 0.000000 3.987462 1.754166 5.070569 4.988977 4.868731 5.345870 4.911059 4.340971 5.755150 5.381830 5.128666 2.803693 5.937496 4.848056 2.395995 2.391800 1.389348 1.389522 4.586513 0.000000 5.735405 6.577109 5.579528 4.414075 2.089967 1.322550 1.362992 4.234287 6.469004 5.805072 3.484180 4.188133 7.707503 7.664675 4.875813 4.055335 5.417015 4.678838 2.094397 5.323601 0.000000 5.010328 8.470119 2.052445 2.824015 5.142914 5.666164 7.270603 2.987426 1.095411 2.163670 3.807006 4.208252 2.155953 3.501651 4.996701 5.018813 6.253245 6.271504 6.247185 6.787745 6.901606 0.000000 5.087616 6.307451 2.905261 2.085005 4.929622 5.099605 6.541949 2.740646 2.194254 1.095731 4.203849 2.960109 2.696415 2.831545 4.049406 2.917831 4.851637 3.945755 5.862359 4.790366 6.074701 3.045646 0.000000 6.037627 7.944027 3.224071 2.045564 5.137479 5.129794 7.008346 3.180062 2.205947 1.089237 4.263061 4.079964 3.200543 4.046367 5.291731 4.194625 6.314395 5.416173 6.329518 6.349592 6.312493 2.379651 1.784052 0.000000 2.815573 6.990991 2.481534 3.294205 2.065032 3.310458 3.925651 2.145693 3.823400 4.249433 1.088121 2.940335 4.913972 5.175461 3.203266 4.126872 4.492538 5.198592 2.662774 5.335280 4.138945 4.081606 4.856603 5.018240 0.000000 4.385014 7.836494 2.741243 2.476210 2.081336 2.659203 4.235526 2.145258 3.572398 3.604067 1.088993 3.457225 5.003203 5.604281 4.305815 4.279726 5.595618 5.573327 3.308071 6.117858 3.860641 3.564050 4.445239 4.048317 1.779678 0.000000 4.612313 8.093941 2.762449 4.414001 6.439665 7.232710 8.361546 4.067629 2.135667 3.504367 5.131314 4.653837 1.094190 2.155956 4.880581 5.578200 5.899468 6.497569 7.226896 6.619131 8.299011 2.382061 3.752268 4.047630 5.046353 5.299289 0.000000 5.647420 8.067122 3.371746 4.115240 6.785113 7.291517 8.671129 4.294154 2.131549 2.809573 5.609496 4.807951 1.097273 2.175600 5.374795 5.330561 6.270721 6.234642 7.704454 6.640489 8.385861 2.496846 2.818062 3.077803 5.849108 5.698762 1.752885 0.000000 4.425718 5.558409 3.287863 3.810975 5.950107 6.492206 7.377373 3.647337 2.868470 2.945130 5.154562 3.267304 2.194873 1.092799 3.597594 3.527238 4.091884 4.033483 6.544775 4.273348 7.291427 3.892364 2.225758 3.767226 5.409907 5.687418 3.083507 2.564599 0.000000 3.036660 5.677505 2.656224 4.140626 5.575665 6.448383 7.047935 3.395170 2.852575 3.613517 4.639810 3.087423 2.168235 1.090488 2.874015 3.946888 3.576399 4.497990 6.008177 4.319342 7.222484 3.786727 3.346496 4.583652 4.538044 5.284482 2.496263 3.078831 1.763773 0.000000 4.772224 6.601338 3.958965 5.161043 7.151448 7.883765 8.667787 4.792985 3.511828 4.191856 6.164442 4.577029 2.167737 1.092548 4.529556 5.127415 5.001665 5.559450 7.686130 5.482656 8.718738 4.308319 3.737162 4.912639 6.161602 6.659025 2.488930 2.498654 1.762849 1.768244 0.000000 4.899531 4.870084 3.843414 2.318688 3.500089 3.343565 4.418983 2.676901 4.076125 2.974742 3.621545 2.132080 4.908664 4.612657 3.363707 1.081878 3.855467 2.143317 4.146233 3.374741 3.918751 4.897077 2.632168 3.626539 4.453240 4.156562 5.829586 5.340303 3.885999 4.577204 5.583338 0.000000 2.790815 2.859626 5.053296 5.832269 5.267957 6.177846 5.420180 4.743535 6.019016 6.187242 5.292431 3.415614 6.008821 4.878494 2.151037 3.854803 1.080995 3.399360 4.754646 2.152542 6.198964 6.978470 5.796761 7.262473 5.049721 6.360977 6.360476 6.914778 4.760249 3.989669 5.364733 4.936283 0.000000 5.620315 2.871516 5.691679 4.721620 5.124146 5.051187 5.114983 4.683530 6.031806 5.123928 5.555859 3.419340 6.419041 5.557503 3.860487 2.154980 3.397803 1.081888 5.151463 2.149774 5.020764 7.013112 4.416577 5.840446 6.138778 6.330367 7.327242 6.862017 4.675137 5.400342 6.267708 2.481463 4.292334 0.000000 3.252572 5.846936 4.548777 4.805539 2.139251 3.240391 2.148500 3.715779 5.896116 5.952796 2.847702 3.442330 6.814476 6.573300 3.213984 4.183214 3.846989 4.695016 1.079381 4.542117 3.153483 6.411860 6.221142 6.811400 2.568020 3.741122 7.088133 7.776591 6.561342 5.763361 7.507279 4.744985 4.220292 5.538482 0.000000 6.769808 7.037443 6.509595 5.100799 3.130384 2.100585 2.153317 5.130500 7.283690 6.461412 4.472161 5.049763 8.537094 8.492256 5.798123 4.682840 6.220531 5.178818 3.135427 5.935877 1.079253 7.701983 6.681410 6.858916 5.188387 4.733036 9.191172 9.140260 8.028682 8.118420 9.542308 4.394485 7.019823 5.310814 4.165862 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2940543 0.2566965 0.1826582 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 568 RedAO= T EigKep= 2.11D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 6.51D-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 -1777.91532217897 -1777.91532218 1 1.772273002711e+03 -8.330895972748e+03 2.707833773554e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839545914 LenY= 1839198404 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. PT370.700S Wed Jul 14 08:00:01 2021 GINC-CADMIO PAULAPLA 14-Jul-2021 0 Wavefunction etaconazole_RR CONF75 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9153222 RMSD=7.989e-09 Dipole=-1.4915386,0.8965109,0.4675041 Quadrupole=0.9571328,-6.2366989,5.2795661,1.1774015,-0.4203035,1.5782686 PG=C01 [X(C14H15Cl2N3O2)] 0 -0.4321881732 0.8557779728 -2.4610964816 0 3.6746090871 2.6756266378 0.5043776505 0 -2.4855877285 -0.0120089286 -0.3974998927 0 -1.7786647289 -1.0817493979 1.4673745876 0 0.1227705414 -2.604940679 -0.4867843498 0 0.4194155003 -3.328471655 0.6237316138 0 2.2531991699 -3.0918069682 -0.6858713063 0 -1.3810593767 -0.7116870151 0.1636032594 0 -3.3784890996 0.3994672404 0.660463766 0 -2.6354933189 -0.035534683 1.93039626 0 -1.1758810912 -1.9916990465 -0.6736622672 0 -0.1175042794 0.1649319925 0.2048932255 0 -3.7108537192 1.8865666002 0.550371284 0 -2.4964715383 2.8132215206 0.4416718759 0 0.3641123323 0.8936487541 -0.8882589365 0 0.6380731186 0.2029749475 1.3802029084 0 1.5189133451 1.6668593778 -0.8050984892 0 1.7965250675 0.9624393355 1.4917891826 0 1.2343242405 -2.4688574461 -1.2467696011 0 2.2215983051 1.6991751233 0.3930155686 0 1.7027941992 -3.5987420216 0.4533464496 0 -4.2964899599 -0.1883212539 0.5522770218 0 -2.0476916533 0.7819440848 2.3626502125 0 -3.2913687067 -0.4538095252 2.6928343078 0 -1.2779793191 -1.7266356836 -1.7240549399 0 -1.9544161293 -2.7012969914 -0.3975098096 0 -4.3502134335 2.0249713118 -0.3267349634 0 -4.3231259386 2.1522567627 1.4213127056 0 -1.8262886672 2.7252656188 1.3003496318 0 -1.9204580701 2.5827616814 -0.4551336432 0 -2.8193140177 3.8552320088 0.3812665328 0 0.3035959948 -0.3924485787 2.2192830921 0 1.8649668937 2.2253147076 -1.6635413407 0 2.3643209394 0.976382903 2.4126019056 0 1.2429856751 -1.9174818391 -2.174656277 0 2.25801805 -4.1856607181 1.1689162103 Gaussian 16 14-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=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_RR/gas/CONF75/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum etaconazole_RR CONF75 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2072.9217217146 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 -0.0478474111 0.000000 5.382534 0.000000 3.037752 6.781209 0.000000 4.582564 6.692043 2.263149 0.000000 4.022743 6.440679 3.678967 3.123188 0.000000 5.267764 6.830793 4.525581 3.254390 1.358212 0.000000 5.093737 6.058085 5.659012 4.993268 2.194402 2.265796 0.000000 3.200992 6.095064 1.422803 1.412394 2.503781 3.209515 4.426558 0.000000 4.316601 7.412925 1.444255 2.324768 4.754100 5.321932 6.761474 2.339072 0.000000 4.993416 7.014365 2.332836 1.429374 4.478016 4.677956 6.331269 2.269878 1.534274 0.000000 3.443273 6.833664 2.389722 2.403205 1.448270 2.452583 3.601247 1.543225 3.514122 3.569057 0.000000 2.771966 4.557785 2.449899 2.430541 2.865021 3.559154 4.125536 1.538420 3.300996 3.059055 2.557944 0.000000 4.569585 7.427637 2.450373 3.658572 5.995499 6.652904 7.866538 3.511190 1.527760 2.599104 4.792211 3.999443 0.000000 4.064347 6.172933 2.947245 4.091224 6.089248 6.801172 7.661598 3.707620 2.579154 3.217303 5.106387 3.567771 1.531414 0.000000 1.763334 4.009273 3.030157 3.747359 3.529810 4.485028 4.415141 2.594059 4.080419 4.219696 3.277631 1.399273 4.434060 3.692752 0.000000 4.040692 4.012683 3.600514 2.738382 3.411095 3.618173 4.211043 2.528560 4.085267 3.328038 3.510753 1.397747 4.736694 4.185642 2.387049 0.000000 2.684582 2.716498 4.361280 4.857263 4.505421 5.310723 4.816461 3.873720 5.266755 5.257392 4.545794 2.440027 5.407036 4.357970 1.392241 2.773874 0.000000 4.539146 2.727122 4.780738 4.118408 4.409355 4.589322 4.624680 3.829337 5.271509 4.564112 4.717130 2.440415 5.663170 4.791447 2.778699 1.389694 2.418464 0.000000 3.912167 5.957115 4.538183 4.285878 1.353384 2.213998 1.319386 3.452105 5.756985 5.566950 2.522939 3.297213 6.830389 6.683564 3.491740 3.794099 4.168959 4.426011 0.000000 3.987462 1.754166 5.070569 4.988977 4.868731 5.345870 4.911059 4.340971 5.755150 5.381830 5.128666 2.803693 5.937496 4.848056 2.395995 2.391800 1.389348 1.389522 4.586513 0.000000 5.735405 6.577109 5.579528 4.414075 2.089967 1.322550 1.362992 4.234287 6.469004 5.805072 3.484180 4.188133 7.707503 7.664675 4.875813 4.055335 5.417015 4.678838 2.094397 5.323601 0.000000 5.010328 8.470119 2.052445 2.824015 5.142914 5.666164 7.270603 2.987426 1.095411 2.163670 3.807006 4.208252 2.155953 3.501651 4.996701 5.018813 6.253245 6.271504 6.247185 6.787745 6.901606 0.000000 5.087616 6.307451 2.905261 2.085005 4.929622 5.099605 6.541949 2.740646 2.194254 1.095731 4.203849 2.960109 2.696415 2.831545 4.049406 2.917831 4.851637 3.945755 5.862359 4.790366 6.074701 3.045646 0.000000 6.037627 7.944027 3.224071 2.045564 5.137479 5.129794 7.008346 3.180062 2.205947 1.089237 4.263061 4.079964 3.200543 4.046367 5.291731 4.194625 6.314395 5.416173 6.329518 6.349592 6.312493 2.379651 1.784052 0.000000 2.815573 6.990991 2.481534 3.294205 2.065032 3.310458 3.925651 2.145693 3.823400 4.249433 1.088121 2.940335 4.913972 5.175461 3.203266 4.126872 4.492538 5.198592 2.662774 5.335280 4.138945 4.081606 4.856603 5.018240 0.000000 4.385014 7.836494 2.741243 2.476210 2.081336 2.659203 4.235526 2.145258 3.572398 3.604067 1.088993 3.457225 5.003203 5.604281 4.305815 4.279726 5.595618 5.573327 3.308071 6.117858 3.860641 3.564050 4.445239 4.048317 1.779678 0.000000 4.612313 8.093941 2.762449 4.414001 6.439665 7.232710 8.361546 4.067629 2.135667 3.504367 5.131314 4.653837 1.094190 2.155956 4.880581 5.578200 5.899468 6.497569 7.226896 6.619131 8.299011 2.382061 3.752268 4.047630 5.046353 5.299289 0.000000 5.647420 8.067122 3.371746 4.115240 6.785113 7.291517 8.671129 4.294154 2.131549 2.809573 5.609496 4.807951 1.097273 2.175600 5.374795 5.330561 6.270721 6.234642 7.704454 6.640489 8.385861 2.496846 2.818062 3.077803 5.849108 5.698762 1.752885 0.000000 4.425718 5.558409 3.287863 3.810975 5.950107 6.492206 7.377373 3.647337 2.868470 2.945130 5.154562 3.267304 2.194873 1.092799 3.597594 3.527238 4.091884 4.033483 6.544775 4.273348 7.291427 3.892364 2.225758 3.767226 5.409907 5.687418 3.083507 2.564599 0.000000 3.036660 5.677505 2.656224 4.140626 5.575665 6.448383 7.047935 3.395170 2.852575 3.613517 4.639810 3.087423 2.168235 1.090488 2.874015 3.946888 3.576399 4.497990 6.008177 4.319342 7.222484 3.786727 3.346496 4.583652 4.538044 5.284482 2.496263 3.078831 1.763773 0.000000 4.772224 6.601338 3.958965 5.161043 7.151448 7.883765 8.667787 4.792985 3.511828 4.191856 6.164442 4.577029 2.167737 1.092548 4.529556 5.127415 5.001665 5.559450 7.686130 5.482656 8.718738 4.308319 3.737162 4.912639 6.161602 6.659025 2.488930 2.498654 1.762849 1.768244 0.000000 4.899531 4.870084 3.843414 2.318688 3.500089 3.343565 4.418983 2.676901 4.076125 2.974742 3.621545 2.132080 4.908664 4.612657 3.363707 1.081878 3.855467 2.143317 4.146233 3.374741 3.918751 4.897077 2.632168 3.626539 4.453240 4.156562 5.829586 5.340303 3.885999 4.577204 5.583338 0.000000 2.790815 2.859626 5.053296 5.832269 5.267957 6.177846 5.420180 4.743535 6.019016 6.187242 5.292431 3.415614 6.008821 4.878494 2.151037 3.854803 1.080995 3.399360 4.754646 2.152542 6.198964 6.978470 5.796761 7.262473 5.049721 6.360977 6.360476 6.914778 4.760249 3.989669 5.364733 4.936283 0.000000 5.620315 2.871516 5.691679 4.721620 5.124146 5.051187 5.114983 4.683530 6.031806 5.123928 5.555859 3.419340 6.419041 5.557503 3.860487 2.154980 3.397803 1.081888 5.151463 2.149774 5.020764 7.013112 4.416577 5.840446 6.138778 6.330367 7.327242 6.862017 4.675137 5.400342 6.267708 2.481463 4.292334 0.000000 3.252572 5.846936 4.548777 4.805539 2.139251 3.240391 2.148500 3.715779 5.896116 5.952796 2.847702 3.442330 6.814476 6.573300 3.213984 4.183214 3.846989 4.695016 1.079381 4.542117 3.153483 6.411860 6.221142 6.811400 2.568020 3.741122 7.088133 7.776591 6.561342 5.763361 7.507279 4.744985 4.220292 5.538482 0.000000 6.769808 7.037443 6.509595 5.100799 3.130384 2.100585 2.153317 5.130500 7.283690 6.461412 4.472161 5.049763 8.537094 8.492256 5.798123 4.682840 6.220531 5.178818 3.135427 5.935877 1.079253 7.701983 6.681410 6.858916 5.188387 4.733036 9.191172 9.140260 8.028682 8.118420 9.542308 4.394485 7.019823 5.310814 4.165862 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2940543 0.2566965 0.1826582 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 568 RedAO= T EigKep= 2.11D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 6.51D-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 -1777.91532217898 -1777.91532218 1 1.772273002711e+03 -8.330895972748e+03 2.707833773554e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839545914 LenY= 1839198404 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.9649 249.72 0.0018 0.000 83 86 -0.40476 84 87 -0.11729 85 87 0.54906 -1777.73286508 2 Singlet-A 5.3261 232.78 0.0156 0.000 81 86 0.10012 83 86 0.10590 83 87 0.10854 84 86 0.46960 85 86 0.49237 3 Singlet-A 5.4489 227.54 0.0031 0.000 83 86 0.10025 83 87 0.11625 84 87 0.64525 85 87 0.21746 4 Singlet-A 5.5115 224.95 0.0622 0.000 83 87 -0.31533 84 86 0.46240 85 86 -0.40063 5 Singlet-A 5.6747 218.49 0.0106 0.000 81 86 0.60956 82 86 0.12158 83 86 0.24773 84 86 -0.16131 6 Singlet-A 5.7556 215.42 0.0190 0.000 81 87 0.55873 82 87 0.16157 83 87 0.29465 84 87 -0.13619 85 86 -0.10235 85 88 0.15780 7 Singlet-A 5.7832 214.39 0.0000 0.000 81 86 -0.14629 82 86 0.66841 85 88 0.11604 8 Singlet-A 5.7882 214.20 0.0039 0.000 81 87 -0.15062 82 86 -0.13179 84 88 -0.15376 85 88 0.61257 85 89 0.17957 9 Singlet-A 5.8438 212.16 0.0005 0.000 81 87 -0.20037 82 87 0.67555 10 Singlet-A 5.9962 206.77 0.0640 0.000 79 86 -0.12421 80 86 0.56087 80 87 0.16825 81 86 0.14943 83 86 -0.21088 83 88 0.13475 85 87 -0.14254 PT25142.200S Wed Jul 14 08:52:27 2021 GINC-CADMIO PAULAPLA 14-Jul-2021 0 Electronic spectrum etaconazole_RR CONF75 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9153222 RMSD=8.134e-09 PG=C01 [X(C14H15Cl2N3O2)] 0 -0.4321881732 0.8557779728 -2.4610964816 0 3.6746090871 2.6756266378 0.5043776505 0 -2.4855877285 -0.0120089286 -0.3974998927 0 -1.7786647289 -1.0817493979 1.4673745876 0 0.1227705414 -2.604940679 -0.4867843498 0 0.4194155003 -3.328471655 0.6237316138 0 2.2531991699 -3.0918069682 -0.6858713063 0 -1.3810593767 -0.7116870151 0.1636032594 0 -3.3784890996 0.3994672404 0.660463766 0 -2.6354933189 -0.035534683 1.93039626 0 -1.1758810912 -1.9916990465 -0.6736622672 0 -0.1175042794 0.1649319925 0.2048932255 0 -3.7108537192 1.8865666002 0.550371284 0 -2.4964715383 2.8132215206 0.4416718759 0 0.3641123323 0.8936487541 -0.8882589365 0 0.6380731186 0.2029749475 1.3802029084 0 1.5189133451 1.6668593778 -0.8050984892 0 1.7965250675 0.9624393355 1.4917891826 0 1.2343242405 -2.4688574461 -1.2467696011 0 2.2215983051 1.6991751233 0.3930155686 0 1.7027941992 -3.5987420216 0.4533464496 0 -4.2964899599 -0.1883212539 0.5522770218 0 -2.0476916533 0.7819440848 2.3626502125 0 -3.2913687067 -0.4538095252 2.6928343078 0 -1.2779793191 -1.7266356836 -1.7240549399 0 -1.9544161293 -2.7012969914 -0.3975098096 0 -4.3502134335 2.0249713118 -0.3267349634 0 -4.3231259386 2.1522567627 1.4213127056 0 -1.8262886672 2.7252656188 1.3003496318 0 -1.9204580701 2.5827616814 -0.4551336432 0 -2.8193140177 3.8552320088 0.3812665328 0 0.3035959948 -0.3924485787 2.2192830921 0 1.8649668937 2.2253147076 -1.6635413407 0 2.3643209394 0.976382903 2.4126019056 0 1.2429856751 -1.9174818391 -2.174656277 0 2.25801805 -4.1856607181 1.1689162103 Gaussian 16 14-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=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_RR/gas/CONF75/opt #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point etaconazole_RR CONF75 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1096 A 970 A 970 1417 1096 85 85 2072.9217217146 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 -0.0478474111 0.000000 5.382534 0.000000 3.037752 6.781209 0.000000 4.582564 6.692043 2.263149 0.000000 4.022743 6.440679 3.678967 3.123188 0.000000 5.267764 6.830793 4.525581 3.254390 1.358212 0.000000 5.093737 6.058085 5.659012 4.993268 2.194402 2.265796 0.000000 3.200992 6.095064 1.422803 1.412394 2.503781 3.209515 4.426558 0.000000 4.316601 7.412925 1.444255 2.324768 4.754100 5.321932 6.761474 2.339072 0.000000 4.993416 7.014365 2.332836 1.429374 4.478016 4.677956 6.331269 2.269878 1.534274 0.000000 3.443273 6.833664 2.389722 2.403205 1.448270 2.452583 3.601247 1.543225 3.514122 3.569057 0.000000 2.771966 4.557785 2.449899 2.430541 2.865021 3.559154 4.125536 1.538420 3.300996 3.059055 2.557944 0.000000 4.569585 7.427637 2.450373 3.658572 5.995499 6.652904 7.866538 3.511190 1.527760 2.599104 4.792211 3.999443 0.000000 4.064347 6.172933 2.947245 4.091224 6.089248 6.801172 7.661598 3.707620 2.579154 3.217303 5.106387 3.567771 1.531414 0.000000 1.763334 4.009273 3.030157 3.747359 3.529810 4.485028 4.415141 2.594059 4.080419 4.219696 3.277631 1.399273 4.434060 3.692752 0.000000 4.040692 4.012683 3.600514 2.738382 3.411095 3.618173 4.211043 2.528560 4.085267 3.328038 3.510753 1.397747 4.736694 4.185642 2.387049 0.000000 2.684582 2.716498 4.361280 4.857263 4.505421 5.310723 4.816461 3.873720 5.266755 5.257392 4.545794 2.440027 5.407036 4.357970 1.392241 2.773874 0.000000 4.539146 2.727122 4.780738 4.118408 4.409355 4.589322 4.624680 3.829337 5.271509 4.564112 4.717130 2.440415 5.663170 4.791447 2.778699 1.389694 2.418464 0.000000 3.912167 5.957115 4.538183 4.285878 1.353384 2.213998 1.319386 3.452105 5.756985 5.566950 2.522939 3.297213 6.830389 6.683564 3.491740 3.794099 4.168959 4.426011 0.000000 3.987462 1.754166 5.070569 4.988977 4.868731 5.345870 4.911059 4.340971 5.755150 5.381830 5.128666 2.803693 5.937496 4.848056 2.395995 2.391800 1.389348 1.389522 4.586513 0.000000 5.735405 6.577109 5.579528 4.414075 2.089967 1.322550 1.362992 4.234287 6.469004 5.805072 3.484180 4.188133 7.707503 7.664675 4.875813 4.055335 5.417015 4.678838 2.094397 5.323601 0.000000 5.010328 8.470119 2.052445 2.824015 5.142914 5.666164 7.270603 2.987426 1.095411 2.163670 3.807006 4.208252 2.155953 3.501651 4.996701 5.018813 6.253245 6.271504 6.247185 6.787745 6.901606 0.000000 5.087616 6.307451 2.905261 2.085005 4.929622 5.099605 6.541949 2.740646 2.194254 1.095731 4.203849 2.960109 2.696415 2.831545 4.049406 2.917831 4.851637 3.945755 5.862359 4.790366 6.074701 3.045646 0.000000 6.037627 7.944027 3.224071 2.045564 5.137479 5.129794 7.008346 3.180062 2.205947 1.089237 4.263061 4.079964 3.200543 4.046367 5.291731 4.194625 6.314395 5.416173 6.329518 6.349592 6.312493 2.379651 1.784052 0.000000 2.815573 6.990991 2.481534 3.294205 2.065032 3.310458 3.925651 2.145693 3.823400 4.249433 1.088121 2.940335 4.913972 5.175461 3.203266 4.126872 4.492538 5.198592 2.662774 5.335280 4.138945 4.081606 4.856603 5.018240 0.000000 4.385014 7.836494 2.741243 2.476210 2.081336 2.659203 4.235526 2.145258 3.572398 3.604067 1.088993 3.457225 5.003203 5.604281 4.305815 4.279726 5.595618 5.573327 3.308071 6.117858 3.860641 3.564050 4.445239 4.048317 1.779678 0.000000 4.612313 8.093941 2.762449 4.414001 6.439665 7.232710 8.361546 4.067629 2.135667 3.504367 5.131314 4.653837 1.094190 2.155956 4.880581 5.578200 5.899468 6.497569 7.226896 6.619131 8.299011 2.382061 3.752268 4.047630 5.046353 5.299289 0.000000 5.647420 8.067122 3.371746 4.115240 6.785113 7.291517 8.671129 4.294154 2.131549 2.809573 5.609496 4.807951 1.097273 2.175600 5.374795 5.330561 6.270721 6.234642 7.704454 6.640489 8.385861 2.496846 2.818062 3.077803 5.849108 5.698762 1.752885 0.000000 4.425718 5.558409 3.287863 3.810975 5.950107 6.492206 7.377373 3.647337 2.868470 2.945130 5.154562 3.267304 2.194873 1.092799 3.597594 3.527238 4.091884 4.033483 6.544775 4.273348 7.291427 3.892364 2.225758 3.767226 5.409907 5.687418 3.083507 2.564599 0.000000 3.036660 5.677505 2.656224 4.140626 5.575665 6.448383 7.047935 3.395170 2.852575 3.613517 4.639810 3.087423 2.168235 1.090488 2.874015 3.946888 3.576399 4.497990 6.008177 4.319342 7.222484 3.786727 3.346496 4.583652 4.538044 5.284482 2.496263 3.078831 1.763773 0.000000 4.772224 6.601338 3.958965 5.161043 7.151448 7.883765 8.667787 4.792985 3.511828 4.191856 6.164442 4.577029 2.167737 1.092548 4.529556 5.127415 5.001665 5.559450 7.686130 5.482656 8.718738 4.308319 3.737162 4.912639 6.161602 6.659025 2.488930 2.498654 1.762849 1.768244 0.000000 4.899531 4.870084 3.843414 2.318688 3.500089 3.343565 4.418983 2.676901 4.076125 2.974742 3.621545 2.132080 4.908664 4.612657 3.363707 1.081878 3.855467 2.143317 4.146233 3.374741 3.918751 4.897077 2.632168 3.626539 4.453240 4.156562 5.829586 5.340303 3.885999 4.577204 5.583338 0.000000 2.790815 2.859626 5.053296 5.832269 5.267957 6.177846 5.420180 4.743535 6.019016 6.187242 5.292431 3.415614 6.008821 4.878494 2.151037 3.854803 1.080995 3.399360 4.754646 2.152542 6.198964 6.978470 5.796761 7.262473 5.049721 6.360977 6.360476 6.914778 4.760249 3.989669 5.364733 4.936283 0.000000 5.620315 2.871516 5.691679 4.721620 5.124146 5.051187 5.114983 4.683530 6.031806 5.123928 5.555859 3.419340 6.419041 5.557503 3.860487 2.154980 3.397803 1.081888 5.151463 2.149774 5.020764 7.013112 4.416577 5.840446 6.138778 6.330367 7.327242 6.862017 4.675137 5.400342 6.267708 2.481463 4.292334 0.000000 3.252572 5.846936 4.548777 4.805539 2.139251 3.240391 2.148500 3.715779 5.896116 5.952796 2.847702 3.442330 6.814476 6.573300 3.213984 4.183214 3.846989 4.695016 1.079381 4.542117 3.153483 6.411860 6.221142 6.811400 2.568020 3.741122 7.088133 7.776591 6.561342 5.763361 7.507279 4.744985 4.220292 5.538482 0.000000 6.769808 7.037443 6.509595 5.100799 3.130384 2.100585 2.153317 5.130500 7.283690 6.461412 4.472161 5.049763 8.537094 8.492256 5.798123 4.682840 6.220531 5.178818 3.135427 5.935877 1.079253 7.701983 6.681410 6.858916 5.188387 4.733036 9.191172 9.140260 8.028682 8.118420 9.542308 4.394485 7.019823 5.310814 4.165862 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2940543 0.2566965 0.1826582 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= 1.14D-06 NBF= 970 NBsUse= 966 1.00D-06 EigRej= 9.65D-07 NBFU= 966 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= 1087 1086 1087 1087 1087 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.91927218803 -1777.98507269302 -0.065800504993 -1777.98478922997 0.000283463049 -1777.98560201912 -0.000812789145 -1777.98563206459 -0.000030045474 -1777.98563994353 -0.000007878939 -1777.98564130964 -0.000001366107 -1777.98564137889 -0.000000069258 -1777.98564139397 -0.000000015072 -1777.98564139499 -0.000000001023 -1777.98564139519 -0.000000000201 -1777.98564139556 -0.000000000364 -1777.98564139508 0.000000000475 -1777.98564140 13 1.771962732940e+03 -8.331044547602e+03 2.708222298964e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1837829746 LenY= 1836627434 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. PT27662.200S Wed Jul 14 09:50:07 2021 GINC-CADMIO PAULAPLA 14-Jul-2021 0 Single Point etaconazole_RR CONF75 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9856414 RMSD=3.068e-09 Dipole=-1.4661415,0.8614297,0.4425187 Quadrupole=0.8941957,-6.0413973,5.1472017,1.1083233,-0.3145684,1.5172724 PG=C01 [X(C14H15Cl2N3O2)] 0 -0.4321881732 0.8557779728 -2.4610964816 0 3.6746090871 2.6756266378 0.5043776505 0 -2.4855877285 -0.0120089286 -0.3974998927 0 -1.7786647289 -1.0817493979 1.4673745876 0 0.1227705414 -2.604940679 -0.4867843498 0 0.4194155003 -3.328471655 0.6237316138 0 2.2531991699 -3.0918069682 -0.6858713063 0 -1.3810593767 -0.7116870151 0.1636032594 0 -3.3784890996 0.3994672404 0.660463766 0 -2.6354933189 -0.035534683 1.93039626 0 -1.1758810912 -1.9916990465 -0.6736622672 0 -0.1175042794 0.1649319925 0.2048932255 0 -3.7108537192 1.8865666002 0.550371284 0 -2.4964715383 2.8132215206 0.4416718759 0 0.3641123323 0.8936487541 -0.8882589365 0 0.6380731186 0.2029749475 1.3802029084 0 1.5189133451 1.6668593778 -0.8050984892 0 1.7965250675 0.9624393355 1.4917891826 0 1.2343242405 -2.4688574461 -1.2467696011 0 2.2215983051 1.6991751233 0.3930155686 0 1.7027941992 -3.5987420216 0.4533464496 0 -4.2964899599 -0.1883212539 0.5522770218 0 -2.0476916533 0.7819440848 2.3626502125 0 -3.2913687067 -0.4538095252 2.6928343078 0 -1.2779793191 -1.7266356836 -1.7240549399 0 -1.9544161293 -2.7012969914 -0.3975098096 0 -4.3502134335 2.0249713118 -0.3267349634 0 -4.3231259386 2.1522567627 1.4213127056 0 -1.8262886672 2.7252656188 1.3003496318 0 -1.9204580701 2.5827616814 -0.4551336432 0 -2.8193140177 3.8552320088 0.3812665328 0 0.3035959948 -0.3924485787 2.2192830921 0 1.8649668937 2.2253147076 -1.6635413407 0 2.3643209394 0.976382903 2.4126019056 0 1.2429856751 -1.9174818391 -2.174656277 0 2.25801805 -4.1856607181 1.1689162103