Gaussian 16 GINC-DEPAZ13 PAULAPLA Optimization penconazole CONF14 octanol EM64L-G16RevC.01 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 33 33 74 74 502 (5D, 7F) 6-311+G(d,p) 93 93 C1[X(C13H15Cl2N3)] C1[X(C13H15Cl2N3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 269.06519999999983 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1155,-.6156,2.236;4.4418,1.3343,-.2107;-1.2943,-1.8589,-.697;-1.8939,-2.6381,.204;.0761,-3.5123,-.3937;-1.5445,.545,-.1409;-2.3164,1.8117,-.5332;-1.877,-.6027,-1.1049;-.0506,.7576,-.1113;-3.7964,1.7576,-.1691;.7757,.2631,.8961;.579,1.4293,-1.159;-4.532,3.028,-.5668;2.1529,.4366,.8801;1.9489,1.6163,-1.2086;-.1177,-2.3873,-1.0391;2.7274,1.1153,-.1784;-1.0391,-3.6166,.3542;-1.8822,.2492,.8546;-1.8631,2.6688,-.0279;-2.2148,2.0025,-1.6069;-1.5157,-.3721,-2.1077;-2.9535,-.7508,-1.1735;-4.2795,.9016,-.6474;-3.8949,1.5992,.9087;-.0178,1.8225,-1.9724;-4.0961,3.9081,-.0896;-5.583,2.9853,-.2774;-4.4963,3.1879,-1.6463;2.763,.043,1.6812;2.3982,2.1444,-2.0384;.5459,-1.9314,-1.7574;-1.2281,-4.4415,1.0238; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2589404/Gau-32303.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2589404/" chk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/octanol/CONF14/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 penconazole CONF14 octanol 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 35 35 14 14 14 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 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 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 2 2 2 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 (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 1 2 3 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 18 11 17 4 8 16 18 16 18 7 8 9 19 10 20 21 22 23 11 12 13 24 25 14 15 26 27 28 29 17 30 17 31 32 33 1.733 1.7287 1.3336 1.4436 1.3345 1.308 1.3114 1.3468 1.5343 1.5352 1.5093 1.0921 1.5251 1.0934 1.0952 1.0905 1.0887 1.3936 1.3948 1.521 1.0931 1.0939 1.3882 1.3835 1.0828 1.0919 1.0909 1.0919 1.3824 1.0812 1.385 1.0813 1.079 1.0791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 8 3 16 7 7 7 8 8 9 6 6 6 10 10 20 3 3 3 6 6 22 6 6 11 7 7 7 13 13 24 1 1 9 9 9 15 10 10 10 27 27 28 11 11 17 12 12 17 3 3 5 2 2 14 4 4 5 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 16 16 18 18 8 9 19 9 19 19 10 20 21 20 21 21 6 22 23 22 23 23 11 12 12 13 24 25 24 25 25 9 14 14 15 26 26 27 28 29 28 29 29 17 30 30 17 31 31 5 32 32 14 15 15 5 33 33 121.1891 109.772 128.906 102.7602 102.5524 110.3486 112.7489 107.528 109.3889 107.6307 109.0439 113.4445 108.6969 110.3562 108.6477 109.2808 106.1393 112.6903 108.0661 107.3679 110.335 110.8148 107.3595 123.4415 119.9938 116.5053 112.1682 110.625 109.1365 109.0189 109.5719 106.1374 120.8614 116.7593 122.3782 122.614 119.363 118.0229 111.4602 111.3378 111.4055 107.4763 107.5155 107.4308 118.8466 120.3803 120.7727 118.7498 120.3205 120.9297 110.1114 123.0709 126.813 119.2543 119.8436 120.902 114.8008 121.9196 123.2782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 16 4 4 4 16 16 16 4 4 8 8 3 3 18 18 16 16 8 8 8 9 9 9 19 19 19 7 7 7 9 9 9 19 19 19 7 7 8 8 19 19 6 6 6 20 20 20 21 21 21 6 6 12 12 6 6 11 11 7 7 7 24 24 24 25 25 25 1 1 9 9 9 9 26 26 11 11 30 30 12 12 31 31 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 4 4 8 8 8 8 8 8 16 16 16 16 18 18 16 16 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 6 22 23 6 22 23 5 32 5 32 5 33 3 32 4 33 10 20 21 10 20 21 10 20 21 3 22 23 3 22 23 3 22 23 11 12 11 12 11 12 13 24 25 13 24 25 13 24 25 1 14 1 14 15 26 15 26 27 28 29 27 28 29 27 28 29 17 30 17 30 17 31 17 31 2 15 2 15 2 14 2 14 -176.6085 -0.4442 83.4652 -154.3549 -38.8332 -91.8947 30.2852 145.807 0.6115 179.8656 176.3941 -4.3518 0.1459 -179.4312 -0.4798 -179.6991 0.2057 179.7763 74.828 -164.1948 -48.182 -162.5255 -41.5483 74.4645 -42.2951 78.6821 -165.3051 -173.5555 65.5523 -53.2183 61.8508 -59.0414 -177.812 -56.496 -177.3882 63.8412 137.0087 -45.8952 -99.809 77.2871 17.6533 -165.2506 179.8345 -58.2045 58.2155 58.8297 -179.2093 -62.7894 -56.5656 65.3954 -178.1846 -1.6459 177.9682 -178.8355 0.7785 -177.8607 2.0014 -0.5683 179.2938 -58.5425 -178.5421 61.5531 178.5848 58.5852 -61.3196 62.8269 -57.1727 -177.0775 179.115 -0.6445 -0.5139 179.7266 0.0983 -179.9063 -179.7656 0.2299 -179.8679 0.0028 -0.1094 179.7613 -179.9321 0.198 0.0725 -179.7974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 520 A 502 A 802 520 1567.6571324899 33 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= 502 RedAO= T EigKep= 2.38D-06 NBF= 502 NBsUse= 499 1.00D-06 EigRej= 9.62D-07 NBFU= 499 Berny optimization. local minimum Step number 139 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00164 0.00194 0.00294 0.00456 0.00684 0.01008 0.01286 0.01831 0.02102 0.02133 0.02209 0.02275 0.02291 0.02339 0.02451 0.02548 0.02733 0.03428 0.03561 0.04066 0.04330 0.04780 0.04851 0.04931 0.05082 0.05158 0.05520 0.05571 0.05707 0.06497 0.08255 0.08397 0.08639 0.10664 0.11722 0.12213 0.13066 0.13508 0.14849 0.15083 0.15501 0.15686 0.15860 0.16054 0.16135 0.16259 0.16571 0.17385 0.19814 0.20659 0.21695 0.21998 0.22727 0.23243 0.23708 0.24478 0.25034 0.25163 0.26993 0.28419 0.29227 0.30059 0.30182 0.30929 0.31344 0.32355 0.33170 0.33727 0.34080 0.34158 0.34455 0.34552 0.34605 0.34687 0.34998 0.35212 0.35803 0.35931 0.36062 0.36273 0.36786 0.37781 0.38571 0.40359 0.41968 0.42778 0.44664 0.46775 0.48010 0.48421 0.54667 0.60834 -1.94971379e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 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 3.34315 3.33257 2.56740 2.75831 2.54014 2.49868 2.50753 2.57145 2.91827 2.91483 2.87051 2.06063 2.89727 2.07007 2.07236 2.06125 2.05776 2.64420 2.65052 2.89194 2.06916 2.07206 2.63521 2.62490 2.04827 2.06965 2.06791 2.07002 2.62091 2.04380 2.62773 2.04565 2.03840 2.04004 2.11482 1.91148 2.25317 1.79456 1.79506 1.94258 1.94564 1.88001 1.92769 1.86496 1.90005 1.99664 1.88053 1.91413 1.89791 1.91270 1.85643 1.95520 1.87363 1.87109 1.93928 1.93161 1.89001 2.16316 2.08966 2.03025 1.95612 1.92548 1.90391 1.90407 1.91341 1.85827 2.11521 2.02713 2.14085 2.14186 2.07418 2.06713 1.93966 1.94232 1.93983 1.88075 1.87893 1.87952 2.06728 2.10476 2.11113 2.06788 2.10755 2.10776 1.92402 2.14283 2.21633 2.07689 2.08806 2.11824 1.99960 2.12756 2.15602 -3.06650 -0.00942 1.33572 -2.81398 -0.78655 -1.70318 0.43031 2.45774 0.01092 -3.12935 3.05931 -0.08095 0.00512 -3.13220 -0.00720 3.13299 0.00113 3.13838 1.18050 -2.99016 -0.97642 -2.94187 -0.82934 1.18439 -0.85847 1.25406 -3.01539 -3.08768 1.09991 -1.00055 1.02453 -1.07106 3.11166 -1.03955 -3.13515 1.04757 2.09056 -1.06735 -2.02341 1.10186 0.01909 -3.13882 3.06086 -1.09684 0.93858 0.95796 3.08344 -1.16433 -1.06463 1.06085 3.09627 -0.01729 3.12621 3.14012 0.00043 -3.12703 0.00838 -0.00055 3.13487 -1.04634 3.14065 1.04589 3.09916 1.00296 -1.09180 1.07050 -1.02570 -3.12046 -3.14123 0.00345 -0.00145 -3.13996 0.00167 3.14122 -3.13377 0.00579 -3.13847 0.00260 0.00002 3.14110 3.13836 -0.00271 -0.00120 3.14092 0.00000 0.00001 0.00001 0.00000 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 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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0.00009 0.00008 0.00008 0.00008 0.00009 0.00009 0.00010 0.00009 0.00010 0.00010 0.00005 0.00005 0.00002 0.00002 -0.00000 0.00001 -0.00004 -0.00002 0.00003 0.00002 0.00003 0.00003 -0.00004 -0.00003 -0.00006 -0.00005 3.34318 3.33260 2.56744 2.75832 2.54012 2.49869 2.50754 2.57144 2.91828 2.91482 2.87052 2.06064 2.89726 2.07007 2.07237 2.06125 2.05776 2.64418 2.65052 2.89195 2.06916 2.07206 2.63520 2.62489 2.04826 2.06965 2.06791 2.07002 2.62089 2.04380 2.62773 2.04565 2.03840 2.04004 2.11481 1.91149 2.25318 1.79454 1.79505 1.94258 1.94562 1.88000 1.92773 1.86495 1.90003 1.99668 1.88051 1.91412 1.89792 1.91268 1.85644 1.95522 1.87365 1.87107 1.93928 1.93161 1.88997 2.16317 2.08967 2.03024 1.95612 1.92547 1.90393 1.90407 1.91341 1.85827 2.11521 2.02711 2.14086 2.14187 2.07420 2.06711 1.93967 1.94232 1.93984 1.88074 1.87893 1.87952 2.06728 2.10476 2.11114 2.06788 2.10754 2.10777 1.92402 2.14284 2.21632 2.07689 2.08806 2.11824 1.99962 2.12755 2.15601 -3.06653 -0.00943 1.33583 -2.81382 -0.78643 -1.70310 0.43044 2.45783 0.01093 -3.12933 3.05935 -0.08091 0.00512 -3.13219 -0.00722 3.13297 0.00115 3.13838 1.18028 -2.99037 -0.97664 -2.94205 -0.82951 1.18422 -0.85868 1.25386 -3.01560 -3.08800 1.09953 -1.00089 1.02420 -1.07145 3.11131 -1.03989 -3.13554 1.04723 2.09049 -1.06741 -2.02345 1.10183 0.01906 -3.13885 3.06085 -1.09687 0.93855 0.95795 3.08342 -1.16435 -1.06464 1.06082 3.09625 -0.01737 3.12616 3.14003 0.00038 -3.12699 0.00846 -0.00050 3.13496 -1.04626 3.14073 1.04597 3.09925 1.00306 -1.09170 1.07059 -1.02560 -3.12036 -3.14117 0.00351 -0.00143 -3.13994 0.00166 3.14124 -3.13382 0.00576 -3.13844 0.00263 0.00005 3.14112 3.13832 -0.00274 -0.00125 3.14087 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001467 0.000287 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.531423e-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 1 2 3 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 18 11 17 4 8 16 18 16 18 7 8 9 19 10 20 21 22 23 11 12 13 24 25 14 15 26 27 28 29 17 30 17 31 32 33 1.7691 1.7635 1.3586 1.4596 1.3442 1.3222 1.3269 1.3608 1.5443 1.5425 1.519 1.0904 1.5332 1.0954 1.0966 1.0908 1.0889 1.3992 1.4026 1.5303 1.0949 1.0965 1.3945 1.389 1.0839 1.0952 1.0943 1.0954 1.3869 1.0815 1.3905 1.0825 1.0787 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 8 3 16 7 7 7 8 8 9 6 6 6 10 10 20 3 3 3 6 6 22 6 6 11 7 7 7 13 13 24 1 1 9 9 9 15 10 10 10 27 27 28 11 11 17 12 12 17 3 3 5 2 2 14 4 4 5 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 16 16 18 18 8 9 19 9 19 19 10 20 21 20 21 21 6 22 23 22 23 23 11 12 12 13 24 25 24 25 25 9 14 14 15 26 26 27 28 29 28 29 29 17 30 30 17 31 31 5 32 32 14 15 15 5 33 33 121.1703 109.5199 129.0969 102.8205 102.8492 111.3015 111.4769 107.7166 110.4486 106.8544 108.8647 114.3992 107.7466 109.6716 108.7424 109.5895 106.3658 112.0247 107.3508 107.2057 111.1123 110.6733 108.2893 123.9401 119.7288 116.325 112.0777 110.3218 109.0861 109.0954 109.6301 106.4713 121.1925 116.1457 122.6617 122.7194 118.8418 118.4379 111.1345 111.2869 111.144 107.7588 107.6546 107.6886 118.4466 120.594 120.9591 118.4808 120.7536 120.7655 110.238 122.7754 126.9865 118.9968 119.6368 121.3663 114.5689 121.9 123.5307 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 16 4 4 4 16 16 16 4 4 8 8 3 3 18 18 16 16 8 8 8 9 9 9 19 19 19 7 7 7 9 9 9 19 19 19 7 7 8 8 19 19 6 6 6 20 20 20 21 21 21 6 6 12 12 6 6 11 11 7 7 7 24 24 24 25 25 25 1 1 9 9 9 9 26 26 11 11 30 30 12 12 31 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 4 4 8 8 8 8 8 8 16 16 16 16 18 18 16 16 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 18 18 6 22 23 6 22 23 5 32 5 32 5 33 3 32 4 33 10 20 21 10 20 21 10 20 21 3 22 23 3 22 23 3 22 23 11 12 11 12 11 12 13 24 25 13 24 25 13 24 25 1 14 1 14 15 26 15 26 27 28 29 27 28 29 27 28 29 17 30 17 30 17 31 17 31 2 15 2 15 2 14 2 -175.6975 -0.5398 76.531 -161.229 -45.0659 -97.5849 24.6551 140.8183 0.6254 -179.2984 175.2854 -4.6384 0.2936 -179.462 -0.4125 179.5072 0.0647 179.8159 67.6376 -171.3233 -55.9449 -168.557 -47.5179 67.8605 -49.1868 71.8523 -172.7693 -176.9112 63.02 -57.3276 58.7014 -61.3674 178.285 -59.5621 -179.631 60.0215 119.7804 -61.1547 -115.9328 63.1321 1.094 -179.8411 175.3746 -62.8444 53.7764 54.887 176.668 -66.7112 -60.9988 60.7822 177.403 -0.9905 179.1189 179.9154 0.0249 -179.1657 0.4804 -0.0312 179.6148 -59.9507 179.946 59.9251 177.5689 57.4655 -62.5553 61.3349 -58.7684 -178.7893 -179.979 0.1979 -0.0832 -179.9063 0.0954 179.9789 -179.552 0.3315 -179.821 0.1492 0.0014 179.9716 179.8148 -0.1552 -0.0686 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0382297863 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1155,-.6156,2.236;4.4418,1.3343,-.2107;-1.2943,-1.8589,-.697;-1.8939,-2.6381,.204;.0761,-3.5123,-.3937;-1.5445,.545,-.141;-2.3164,1.8117,-.5332;-1.877,-.6027,-1.1049;-.0506,.7576,-.1113;-3.7964,1.7576,-.1691;.7757,.2631,.8961;.5791,1.4293,-1.159;-4.532,3.028,-.5668;2.1529,.4366,.8801;1.9489,1.6163,-1.2086;-.1177,-2.3873,-1.0391;2.7274,1.1153,-.1784;-1.0391,-3.6166,.3542;-1.8822,.2491,.8546;-1.8631,2.6689,-.0279;-2.2148,2.0025,-1.6069;-1.5157,-.3721,-2.1076;-2.9534,-.7508,-1.1735;-4.2795,.9016,-.6474;-3.8949,1.5992,.9087;-.0178,1.8225,-1.9724;-4.0961,3.9081,-.0896;-5.583,2.9853,-.2774;-4.4963,3.1879,-1.6463;2.763,.043,1.6813;2.3982,2.1444,-2.0384;.5459,-1.9314,-1.7574;-1.228,-4.4415,1.0238; 0.000000 5.339090 0.000000 3.483633 6.583049 0.000000 3.500977 7.489534 1.333555 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3.365742 5.604270 3.753214 3.277378 2.360082 2.362566 3.842004 4.493862 5.007354 0.000000 6.167543 8.949799 6.476871 6.931182 8.575416 4.226778 2.804648 5.156263 5.135643 2.179469 5.962164 5.630863 1.095211 7.043557 6.756363 7.569070 7.375909 8.170514 4.352004 2.542025 3.161927 5.431074 4.967569 3.072513 2.521624 5.390705 0.000000 7.028051 10.198228 6.552060 6.888972 8.727055 4.757038 3.496408 5.233531 5.996691 2.180680 6.949067 6.539194 1.094290 8.169124 7.812631 7.758269 8.531569 8.199168 4.818151 3.742545 3.791467 5.529254 4.691930 2.490072 2.507145 6.145779 1.768631 0.000000 6.918650 9.153470 6.188787 6.857668 8.348962 4.274060 2.804677 4.744971 5.267403 2.179738 6.398259 5.458281 1.095407 7.467676 6.661014 7.212581 7.562063 8.094115 4.720182 3.076118 2.607958 4.724171 4.467445 2.520947 3.079266 4.895692 1.768359 1.767998 0.000000 2.802638 2.864969 5.365730 5.698403 5.407650 4.731697 5.706865 5.648457 3.426102 6.994254 2.156271 3.856584 8.030667 1.081532 3.403757 5.180759 2.153266 5.686202 4.728650 5.357570 6.112494 5.985969 6.592209 7.548522 6.890043 4.940401 7.792382 8.954942 8.368063 0.000000 5.625145 2.880087 5.364181 6.517564 5.927707 4.681187 5.085853 5.073193 3.427436 6.590947 3.857741 2.153839 7.315246 3.402820 1.082511 4.956142 2.155317 6.747114 5.535162 5.054000 4.639141 4.564535 6.095896 6.896816 7.151545 2.458844 7.330279 8.375058 7.060001 4.299226 0.000000 5.039439 5.592349 2.130775 3.234061 2.155577 3.717953 4.932602 2.858734 3.379350 5.925391 3.989221 3.241056 7.235627 4.437606 3.765043 1.078674 4.320308 3.159131 4.304520 5.599450 4.821130 2.583031 3.723675 5.665569 6.266394 3.328127 7.720841 8.001763 7.224364 5.236937 4.201992 0.000000 4.750852 8.005305 3.136479 2.102938 2.154052 5.109797 6.566665 4.483033 5.345671 6.940934 5.206735 6.222577 8.470478 5.961418 6.878897 3.143895 6.744340 1.079541 4.712981 7.157470 7.102255 5.192453 4.698161 6.664605 6.618374 6.648802 8.922058 8.902343 8.949634 6.197010 7.704668 4.173321 0.000000 C13H15Cl2N3 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 0 269.06519999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2647,.2619,2.5492;-4.5981,-1.064,-.3807;1.3121,1.9016,-.7717;1.7468,2.6926,.2438;-.0498,3.6182,-.7621;1.4539,-.4668,-.0176;2.1652,-1.8164,-.2575;1.9206,.6001,-1.0291;-.0568,-.6182,-.065;3.668,-1.8031,.0461;-.9063,-.3148,1.0046;-.6741,-1.0688,-1.2411;4.2966,-3.1906,-.1;-2.2923,-.447,.9259;-2.0505,-1.2137,-1.3586;.2386,2.4652,-1.352;-2.8465,-.8961,-.2635;.9017,3.7089,.2065;1.7417,-.1114,.9723;1.6839,-2.5655,.3805;2.002,-2.1409,-1.2922;1.6598,.3151,-2.0492;3.0001,.7332,-.9769;4.1842,-1.104,-.62;3.8244,-1.4334,1.0664;-.0548,-1.3095,-2.0975;3.8325,-3.9085,.5846;5.3686,-3.1661,.1184;4.1732,-3.5752,-1.1183;-2.9177,-.2013,1.7733;-2.4935,-1.564,-2.2821;-.2855,2.0096,-2.1775;.9763,4.5384,.8933; 0.3804524 0.2446279 0.1916742 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= 516 516 516 516 516 MxSgAt= 33 MxSgA2= 33. 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= 502 RedAO= T EigKep= 2.46D-06 NBF= 502 NBsUse= 499 1.00D-06 EigRej= 9.62D-07 NBFU= 499 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= 516 516 516 516 516 MxSgAt= 33 MxSgA2= 33. 1 1.00239583e+00 -2.10532160e+00 -1.02465588e+00 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 17 17 7 7 7 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 -0.004730433 -0.007528970 0.012400189 0.015486664 0.002042688 -0.000383925 -0.000168356 0.009070676 -0.008069352 -0.016648105 -0.000657424 0.010338331 0.011664121 -0.011520476 0.001459656 -0.000860444 0.000717054 0.002264633 -0.000410321 0.002383104 -0.000835163 -0.005933278 0.004252557 -0.005819694 -0.001664001 0.001054805 -0.000361678 -0.001895451 -0.001225111 0.000917445 0.002869904 0.003863482 -0.005043347 -0.001620230 0.002314263 -0.004329320 -0.002346299 0.002430910 -0.000510102 0.003422276 -0.001683740 0.003797822 0.000696099 0.002597669 -0.004343403 0.009331299 0.007921590 -0.012621971 -0.007889698 -0.001241177 0.000367711 -0.000951943 -0.015339769 0.010296065 0.000234395 -0.000300907 -0.000661345 0.000753000 0.000716261 0.000730244 0.000147141 -0.000214386 -0.000912142 0.001426760 0.000275243 -0.000442283 -0.000546098 -0.000478586 0.000789159 -0.000197175 -0.001351333 -0.000779294 0.000171238 -0.000264212 0.001810430 -0.000480408 -0.000162519 -0.000088998 0.001244843 0.001674971 0.001141157 -0.002330439 -0.000149701 0.000645115 0.000412963 0.000177861 -0.002351192 0.000312453 -0.000263622 0.000391204 0.000988893 0.000385378 -0.000517262 -0.000270972 0.000729869 0.000255994 -0.000218398 -0.000226446 0.000465317 0.016648105 0.004798767 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1589.35048854867 -1589.35049068936 -0.000002140691 -1589.35049070052 -0.000000011154 -1589.35049072395 -0.000000023430 -1589.35049072555 -0.000000001607 -1589.35049072590 -0.000000000342 -1589.35049072577 0.000000000130 -1589.35049072588 -0.000000000111 -1589.35049072584 0.000000000041 -1589.35049073 9 1.584186734276e+03 -6.829986359818e+03 2.111622311415e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830600328 LenY= 2830329408 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) PT708031.300S 2021-07-28T09:27:18.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl Cl N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.152461 0.372881 0.158502 -0.211789 -0.239632 0.377987 -0.669703 -0.665988 0.490796 -0.148581 -0.257843 -0.476732 -0.649891 -0.223914 -0.762262 -0.117460 0.415660 -0.095405 0.197981 0.170932 0.159373 0.210463 0.199052 0.138499 0.150450 0.168660 0.142839 0.147539 0.141535 0.191061 0.178787 0.187250 0.166492 -0.00000 -101.56264 -101.56052 -14.40405 -14.34333 -14.31237 -10.25079 -10.24903 -10.24057 -10.22200 -10.21952 -10.20393 -10.19944 -10.19382 -10.19275 -10.19066 -10.16775 -10.16189 -10.15274 -9.47718 -9.47533 -7.24170 -7.23981 -7.23208 -7.23172 -7.23023 -7.22981 -1.08736 -0.91775 -0.91081 -0.88040 -0.85473 -0.83651 -0.81140 -0.76957 -0.75566 -0.73442 -0.69630 -0.64347 -0.63477 -0.62606 -0.60408 -0.59152 -0.57550 -0.54186 -0.52068 -0.50372 -0.48819 -0.47574 -0.46697 -0.45551 -0.44704 -0.44232 -0.43255 -0.42642 -0.41733 -0.41245 -0.39988 -0.39271 -0.38551 -0.37218 -0.36783 -0.35561 -0.34152 -0.33891 -0.33518 -0.32745 -0.32720 -0.32432 -0.31725 -0.29644 -0.29309 -0.27400 -0.26756 -0.25315 -0.03667 -0.03203 -0.01068 -0.00775 0.00436 0.01303 0.01599 0.01911 0.02399 0.03186 0.03363 0.03876 0.04105 0.04260 0.05058 0.05479 0.06104 0.06188 0.06498 0.06748 0.06963 0.07613 0.08075 0.08486 0.09023 0.09235 0.09520 0.10030 0.10527 0.11024 0.11476 0.11786 0.12254 0.12293 0.12496 0.12807 0.13057 0.13760 0.14163 0.14572 0.14913 0.15378 0.15878 0.16147 0.16217 0.16912 0.17536 0.17706 0.17825 0.17994 0.18706 0.19134 0.19398 0.19487 0.19553 0.19952 0.20676 0.20803 0.21238 0.21476 0.21565 0.22173 0.22586 0.22730 0.23029 0.23229 0.23576 0.23817 0.23932 0.24499 0.24740 0.25020 0.25477 0.25744 0.25872 0.26351 0.26725 0.26816 0.27387 0.27741 0.27760 0.28316 0.28453 0.28643 0.29340 0.29700 0.30220 0.31079 0.31304 0.31585 0.32049 0.32776 0.33110 0.33733 0.34227 0.35169 0.35808 0.36293 0.37388 0.38091 0.39302 0.40407 0.41771 0.42397 0.42790 0.43515 0.43666 0.44768 0.45225 0.46213 0.46813 0.47116 0.48041 0.48508 0.48936 0.49961 0.50788 0.51848 0.52700 0.54085 0.55255 0.55752 0.56258 0.57699 0.58546 0.59226 0.59412 0.60221 0.60283 0.61202 0.62059 0.62852 0.63867 0.64090 0.65182 0.65323 0.65665 0.66177 0.66518 0.67510 0.68154 0.68896 0.69174 0.69292 0.70054 0.70844 0.70865 0.71226 0.72827 0.73182 0.73339 0.73654 0.74621 0.75228 0.76503 0.76979 0.77556 0.78823 0.79514 0.80410 0.80765 0.81205 0.83602 0.83689 0.84872 0.85617 0.86139 0.86536 0.86981 0.87422 0.88187 0.88520 0.88896 0.89410 0.90559 0.90833 0.91219 0.93092 0.93801 0.94207 0.95641 0.96093 0.96523 0.97766 0.98728 0.99106 1.00132 1.00296 1.02504 1.02557 1.03374 1.04385 1.05975 1.06284 1.07440 1.08910 1.10678 1.11574 1.13257 1.13433 1.15232 1.16272 1.18160 1.20243 1.21316 1.21953 1.23765 1.25087 1.26026 1.27035 1.28458 1.28759 1.31271 1.32108 1.33065 1.33967 1.34977 1.35486 1.35629 1.41448 1.42988 1.45556 1.46908 1.48176 1.49067 1.49957 1.51475 1.53022 1.54492 1.54920 1.55597 1.56388 1.57274 1.58320 1.58998 1.60070 1.61740 1.62353 1.62520 1.63980 1.64975 1.65512 1.67163 1.68161 1.68609 1.69836 1.71067 1.71661 1.72665 1.74478 1.74806 1.75671 1.76754 1.78265 1.78482 1.79274 1.79862 1.81077 1.82181 1.84987 1.85776 1.86057 1.87209 1.88807 1.89603 1.91609 1.93722 1.95198 1.95602 1.96312 1.97618 1.99010 1.99485 2.01260 2.02244 2.03804 2.05100 2.07131 2.10756 2.12383 2.13129 2.14012 2.16600 2.17504 2.18403 2.21330 2.23375 2.24717 2.25581 2.26744 2.28108 2.29636 2.30244 2.31843 2.32450 2.33190 2.34014 2.36032 2.36589 2.38213 2.39484 2.40758 2.41881 2.43945 2.45674 2.46206 2.47098 2.48432 2.49483 2.52465 2.52824 2.54075 2.55377 2.56093 2.56288 2.57194 2.58715 2.60045 2.60932 2.61677 2.62509 2.64423 2.65276 2.66229 2.67806 2.68903 2.69807 2.71385 2.72326 2.73458 2.73672 2.74663 2.75733 2.77133 2.77619 2.78997 2.80603 2.81230 2.82601 2.83011 2.84156 2.85754 2.86643 2.87160 2.89810 2.90572 2.92850 2.93489 2.95040 2.95379 2.97645 2.97994 3.01543 3.04596 3.05356 3.07526 3.12078 3.13200 3.14128 3.16573 3.19403 3.21607 3.24368 3.26145 3.36294 3.36714 3.46606 3.51024 3.52753 3.54735 3.57758 3.63478 3.67397 3.69524 3.78981 3.79706 3.80674 3.81761 3.82894 3.84307 3.84937 3.86590 3.88419 3.94762 3.99009 4.03596 4.07795 4.13403 4.14746 4.17943 4.27515 4.34606 4.38364 4.46695 4.64071 4.81275 4.82474 5.08731 5.44499 9.77438 9.83069 23.51348 23.85054 23.88068 23.88936 23.90596 23.92999 23.94153 23.94439 23.95892 23.97826 24.04248 24.06946 24.15548 25.83927 25.97940 26.10206 26.29562 26.61061 26.74391 35.47721 35.53933 35.67557 215.76688 215.83554 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl Cl N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.219863 0.380833 0.196722 -0.244253 -0.239106 0.234296 -0.746179 -0.627362 0.639743 -0.120271 -0.453273 -0.504432 -0.665765 -0.131297 -0.767137 -0.164750 0.507900 -0.061928 0.180296 0.163655 0.159637 0.203950 0.201048 0.141362 0.152254 0.169520 0.146072 0.148422 0.142226 0.194991 0.181645 0.188274 0.173044 -0.00000 1.18185001e+00 -1.83805645e+00 -1.38078951e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0040 -4.6719 -3.5096 6.5702 -127.3526 -138.0216 -114.9972 -2.6875 -4.5409 5.1996 -0.5621 -11.2312 11.7933 -2.6875 -4.5409 5.1996 30.1086 -43.5390 -18.5985 9.8192 -8.1543 0.6378 -5.9648 -3.5170 26.2222 -7.6772 -4583.4333 -2919.0470 -1023.8032 -47.2761 -44.8717 91.1902 150.2203 9.6438 23.4324 -1278.2074 -896.7645 -625.2418 -3.0530 1.8040 15.9774 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1589.3504907 3.719E-9 4.901E-6 -0.6657009,-8.7580394,9.4237403,-1.3610772,3.0118518,-3.1341635 C01 [X(C13H15Cl2N3)] -1.1646184 1.735416 -1.5211166 0.000003431 -0.000001897 0.000001241 0.000006601 -0.000000548 -0.000007407 0.000009299 0.000007452 -0.000011140 -0.000007964 -0.000004121 0.000011052 0.000001311 -0.000009231 -0.000002614 0.000001556 -0.000002995 -0.000007826 -0.000001043 0.000001643 0.000005125 -0.000004407 -0.000003682 0.000005075 0.000009307 0.000001624 -0.000001176 0.000001032 -0.000001420 0.000006301 0.000009241 0.000002901 -0.000009388 0.000000976 -0.000004792 0.000003335 0.000000948 0.000001825 0.000006437 0.000000170 0.000001502 -0.000014095 -0.000009054 -0.000002902 -0.000002067 -0.000004907 0.000009234 -0.000007894 -0.000009291 -0.000003080 0.000002316 0.000003656 -0.000000066 -0.000004319 -0.000000076 -0.000001426 0.000003048 0.000001355 -0.000001383 0.000003806 -0.000002260 0.000000252 0.000001228 -0.000009298 0.000004161 0.000000410 -0.000001336 -0.000000624 0.000001694 -0.000001123 0.000000120 0.000004629 0.000000019 -0.000000659 0.000005182 0.000002314 0.000005701 0.000000962 0.000001393 0.000000877 0.000006970 -0.000000615 0.000000228 0.000009294 -0.000002536 0.000001827 0.000006227 0.000002956 -0.000002144 -0.000005620 -0.000004082 0.000002261 -0.000004805 -0.000000164 0.000001395 -0.000002428 0.000002590 -0.000002031 -0.000003552 269.06519999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0159,-.0511,2.5637;4.4636,1.3276,-.1635;-1.3005,-1.8792,-.7723;-1.7652,-2.6463,.2482;.1204,-3.5397,-.6135;-1.5734,.5095,-.1257;-2.3182,1.82,-.4616;-1.94,-.6134,-1.1177;-.0691,.7177,-.0922;-3.8348,1.7599,-.2449;.7262,.4895,1.0363;.5998,1.1459,-1.2482;-4.5041,3.1152,-.4839;2.1086,.6725,1.0322;1.9746,1.3396,-1.292;-.1746,-2.4226,-1.266;2.7155,1.0962,-.1407;-.8828,-3.6296,.3015;-1.9061,.1819,.8597;-1.9032,2.6116,.1718;-2.106,2.1101,-1.4976;-1.6299,-.3584,-2.1319;-3.0151,-.7863,-1.1223;-4.2848,1.0158,-.9102;-4.0376,1.4244,.7791;.0239,1.3288,-2.1481;-4.1079,3.8767,.1962;-5.5855,3.0574,-.3268;-4.3348,3.4643,-1.5083;2.6914,.4846,1.9237;2.4582,1.6707,-2.2021;.3804,-1.9795,-2.0779;-.9675,-4.434,1.0165; Gaussian 16 GINC-DEPAZ13 PAULAPLA Optimization penconazole CONF14 octanol EM64L-G16RevC.01 93 C1[X(C13H15Cl2N3)] 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 0 269.06519999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0159,-.0511,2.5637;4.4636,1.3276,-.1635;-1.3005,-1.8792,-.7723;-1.7652,-2.6463,.2482;.1204,-3.5397,-.6135;-1.5734,.5095,-.1257;-2.3182,1.82,-.4616;-1.94,-.6134,-1.1177;-.0691,.7177,-.0922;-3.8348,1.7599,-.2449;.7262,.4895,1.0363;.5998,1.1459,-1.2482;-4.5041,3.1152,-.4839;2.1086,.6725,1.0322;1.9746,1.3396,-1.292;-.1746,-2.4226,-1.266;2.7155,1.0962,-.1407;-.8828,-3.6296,.3015;-1.9061,.1819,.8597;-1.9032,2.6116,.1718;-2.106,2.1101,-1.4976;-1.6299,-.3584,-2.1319;-3.0151,-.7863,-1.1223;-4.2848,1.0158,-.9102;-4.0376,1.4244,.7791;.0239,1.3288,-2.1481;-4.1079,3.8767,.1962;-5.5855,3.0574,-.3268;-4.3348,3.4643,-1.5083;2.6914,.4846,1.9237;2.4582,1.6707,-2.2021;.3804,-1.9795,-2.0779;-.9675,-4.434,1.0165; Optimization penconazole CONF14 octanol 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 35 35 14 14 14 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 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 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 2 2 2 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 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 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/penconazole/octanol/CONF14/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 1 2 3 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 18 11 17 4 8 16 18 16 18 7 8 9 19 10 20 21 22 23 11 12 13 24 25 14 15 26 27 28 29 17 30 17 31 32 33 1.7691 1.7635 1.3586 1.4596 1.3442 1.3222 1.3269 1.3608 1.5443 1.5425 1.519 1.0904 1.5332 1.0954 1.0966 1.0908 1.0889 1.3992 1.4026 1.5303 1.0949 1.0965 1.3945 1.389 1.0839 1.0952 1.0943 1.0954 1.3869 1.0815 1.3905 1.0825 1.0787 1.0795 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 8 3 16 7 7 7 8 8 9 6 6 6 10 10 20 3 3 3 6 6 22 6 6 11 7 7 7 13 13 24 1 1 9 9 9 15 10 10 10 27 27 28 11 11 17 12 12 17 3 3 5 2 2 14 4 4 5 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 16 4 4 4 16 16 16 4 4 8 8 3 3 18 18 16 16 8 8 8 9 9 9 19 19 19 7 7 7 9 9 9 19 19 19 7 7 8 8 19 19 6 6 6 20 20 20 21 21 21 6 6 12 12 6 6 11 11 7 7 7 24 24 24 25 25 25 1 1 9 9 9 9 26 26 11 11 30 30 12 12 31 31 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 4 4 8 8 8 8 8 8 16 16 16 16 18 18 16 16 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 6 22 23 6 22 23 5 32 5 32 5 33 3 32 4 33 10 20 21 10 20 21 10 20 21 3 22 23 3 22 23 3 22 23 11 12 11 12 11 12 13 24 25 13 24 25 13 24 25 1 14 1 14 15 26 15 26 27 28 29 27 28 29 27 28 29 17 30 17 30 17 31 17 31 2 15 2 15 2 14 2 14 -175.6975 -0.5398 76.531 -161.229 -45.0659 -97.5849 24.6551 140.8183 0.6254 -179.2984 175.2854 -4.6384 0.2936 -179.462 -0.4125 179.5072 0.0647 179.8159 67.6376 -171.3233 -55.9449 -168.557 -47.5179 67.8605 -49.1868 71.8523 -172.7693 -176.9112 63.02 -57.3276 58.7014 -61.3674 178.285 -59.5621 -179.631 60.0215 119.7804 -61.1547 -115.9328 63.1321 1.094 -179.8411 175.3746 -62.8444 53.7764 54.887 176.668 -66.7112 -60.9988 60.7822 177.403 -0.9905 179.1189 179.9154 0.0249 -179.1657 0.4804 -0.0312 179.6148 -59.9507 179.946 59.9251 177.5689 57.4655 -62.5553 61.3349 -58.7684 -178.7893 -179.979 0.1979 -0.0832 -179.9063 0.0954 179.9789 -179.552 0.3315 -179.821 0.1492 0.0014 179.9716 179.8148 -0.1552 -0.0686 179.9614 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00140 0.00176 0.00248 0.00289 0.00375 0.00583 0.00817 0.01327 0.01682 0.01753 0.02144 0.02274 0.02339 0.02495 0.02684 0.02855 0.03022 0.03514 0.03687 0.03806 0.03845 0.03944 0.04255 0.04522 0.04554 0.04640 0.04886 0.04985 0.05592 0.05817 0.07130 0.07326 0.07477 0.08311 0.10080 0.10883 0.11414 0.11670 0.11934 0.12058 0.12347 0.12653 0.12784 0.13832 0.14984 0.15378 0.15806 0.16197 0.17054 0.17451 0.18350 0.19518 0.20411 0.20727 0.22095 0.22814 0.23333 0.24023 0.24529 0.25162 0.25406 0.27114 0.27632 0.29125 0.30818 0.31901 0.32253 0.32380 0.32757 0.32818 0.32982 0.33177 0.33448 0.33587 0.34002 0.34162 0.34970 0.35376 0.36170 0.36410 0.36702 0.36878 0.37138 0.37346 0.40397 0.41880 0.44133 0.44553 0.46444 0.48287 0.49557 0.50417 0.55341 Angle between quadratic step and forces= 71.23 degrees. 1 2 0.00052173 0.00000014 0.00000008 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 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 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 3.34315 3.33257 2.56740 2.75831 2.54014 2.49868 2.50753 2.57145 2.91827 2.91483 2.87051 2.06063 2.89727 2.07007 2.07236 2.06125 2.05776 2.64420 2.65052 2.89194 2.06916 2.07206 2.63521 2.62490 2.04827 2.06965 2.06791 2.07002 2.62091 2.04380 2.62773 2.04565 2.03840 2.04004 2.11482 1.91148 2.25317 1.79456 1.79506 1.94258 1.94564 1.88001 1.92769 1.86496 1.90005 1.99664 1.88053 1.91413 1.89791 1.91270 1.85643 1.95520 1.87363 1.87109 1.93928 1.93161 1.89001 2.16316 2.08966 2.03025 1.95612 1.92548 1.90391 1.90407 1.91341 1.85827 2.11521 2.02713 2.14085 2.14186 2.07418 2.06713 1.93966 1.94232 1.93983 1.88075 1.87893 1.87952 2.06728 2.10476 2.11113 2.06788 2.10755 2.10776 1.92402 2.14283 2.21633 2.07689 2.08806 2.11824 1.99960 2.12756 2.15602 -3.06650 -0.00942 1.33572 -2.81398 -0.78655 -1.70318 0.43031 2.45774 0.01092 -3.12935 3.05931 -0.08095 0.00512 -3.13220 -0.00720 3.13299 0.00113 3.13838 1.18050 -2.99016 -0.97642 -2.94187 -0.82934 1.18439 -0.85847 1.25406 -3.01539 -3.08768 1.09991 -1.00055 1.02453 -1.07106 3.11166 -1.03955 -3.13515 1.04757 2.09056 -1.06735 -2.02341 1.10186 0.01909 -3.13882 3.06086 -1.09684 0.93858 0.95796 3.08344 -1.16433 -1.06463 1.06085 3.09627 -0.01729 3.12621 3.14012 0.00043 -3.12703 0.00838 -0.00055 3.13487 -1.04634 3.14065 1.04589 3.09916 1.00296 -1.09180 1.07050 -1.02570 -3.12046 -3.14123 0.00345 -0.00145 -3.13996 0.00167 3.14122 -3.13377 0.00579 -3.13847 0.00260 0.00002 3.14110 3.13836 -0.00271 -0.00120 3.14092 0.00000 0.00001 0.00001 0.00000 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 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00004 -0.00000 -0.00002 0.00001 0.00002 -0.00000 0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00000 0.00003 -0.00002 -0.00001 -0.00000 -0.00002 -0.00000 0.00006 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00001 -0.00002 0.00002 0.00002 0.00004 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00002 -0.00002 -0.00001 -0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00008 -0.00000 -0.00012 -0.00008 -0.00010 -0.00021 -0.00017 -0.00020 0.00001 0.00007 0.00009 0.00015 -0.00001 0.00000 -0.00001 -0.00007 0.00001 -0.00000 -0.00031 -0.00029 -0.00030 -0.00025 -0.00023 -0.00023 -0.00029 -0.00027 -0.00027 -0.00053 -0.00059 -0.00054 -0.00055 -0.00061 -0.00056 -0.00055 -0.00061 -0.00056 -0.00015 -0.00014 -0.00013 -0.00012 -0.00012 -0.00011 0.00004 0.00002 0.00003 0.00003 0.00001 0.00002 0.00002 0.00000 0.00001 -0.00008 -0.00006 -0.00009 -0.00007 0.00005 0.00010 0.00006 0.00011 0.00012 0.00012 0.00013 0.00014 0.00014 0.00015 0.00014 0.00015 0.00015 0.00004 0.00004 0.00002 0.00002 -0.00001 0.00002 -0.00006 -0.00003 0.00003 0.00003 0.00003 0.00003 -0.00004 -0.00004 -0.00007 -0.00007 0.00002 0.00003 0.00004 -0.00000 -0.00002 0.00001 0.00002 -0.00000 0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00000 0.00003 -0.00002 -0.00001 -0.00000 -0.00002 -0.00000 0.00006 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00001 -0.00002 0.00002 0.00002 0.00004 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00002 -0.00002 -0.00001 -0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00008 -0.00000 -0.00012 -0.00008 -0.00010 -0.00021 -0.00017 -0.00020 0.00001 0.00007 0.00009 0.00015 -0.00001 0.00000 -0.00001 -0.00007 0.00001 -0.00000 -0.00031 -0.00029 -0.00030 -0.00025 -0.00023 -0.00023 -0.00029 -0.00027 -0.00027 -0.00053 -0.00059 -0.00054 -0.00055 -0.00061 -0.00056 -0.00055 -0.00061 -0.00056 -0.00015 -0.00014 -0.00013 -0.00012 -0.00012 -0.00011 0.00004 0.00002 0.00003 0.00003 0.00001 0.00002 0.00002 0.00000 0.00001 -0.00008 -0.00006 -0.00009 -0.00007 0.00005 0.00010 0.00006 0.00011 0.00012 0.00012 0.00013 0.00014 0.00014 0.00015 0.00014 0.00015 0.00015 0.00004 0.00004 0.00002 0.00002 -0.00001 0.00002 -0.00006 -0.00003 0.00003 0.00003 0.00003 0.00003 -0.00004 -0.00004 -0.00007 -0.00007 3.34317 3.33260 2.56744 2.75831 2.54012 2.49869 2.50755 2.57144 2.91828 2.91483 2.87053 2.06064 2.89727 2.07007 2.07237 2.06125 2.05776 2.64419 2.65051 2.89195 2.06916 2.07206 2.63519 2.62488 2.04826 2.06965 2.06791 2.07002 2.62088 2.04380 2.62773 2.04565 2.03840 2.04004 2.11480 1.91148 2.25319 1.79454 1.79505 1.94257 1.94562 1.88001 1.92775 1.86495 1.90003 1.99668 1.88051 1.91411 1.89792 1.91267 1.85645 1.95522 1.87366 1.87108 1.93928 1.93160 1.88997 2.16316 2.08969 2.03024 1.95611 1.92547 1.90394 1.90406 1.91341 1.85828 2.11521 2.02711 2.14086 2.14187 2.07421 2.06710 1.93967 1.94232 1.93984 1.88074 1.87893 1.87951 2.06729 2.10475 2.11114 2.06788 2.10753 2.10777 1.92402 2.14285 2.21631 2.07689 2.08806 2.11823 1.99962 2.12756 2.15600 -3.06658 -0.00942 1.33560 -2.81406 -0.78665 -1.70339 0.43014 2.45755 0.01092 -3.12928 3.05940 -0.08081 0.00512 -3.13220 -0.00721 3.13292 0.00114 3.13838 1.18018 -2.99045 -0.97672 -2.94213 -0.82958 1.18416 -0.85876 1.25379 -3.01566 -3.08821 1.09931 -1.00110 1.02398 -1.07167 3.11110 -1.04010 -3.13576 1.04701 2.09041 -1.06749 -2.02353 1.10175 0.01897 -3.13893 3.06091 -1.09682 0.93861 0.95799 3.08345 -1.16431 -1.06461 1.06085 3.09628 -0.01737 3.12616 3.14003 0.00037 -3.12698 0.00849 -0.00049 3.13498 -1.04622 3.14077 1.04602 3.09930 1.00310 -1.09165 1.07064 -1.02556 -3.12031 -3.14118 0.00350 -0.00143 -3.13993 0.00166 3.14124 -3.13383 0.00575 -3.13844 0.00264 0.00005 3.14113 3.13832 -0.00275 -0.00126 3.14085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.002932 0.000522 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.145217e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1544.8695533776 33 33 33 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 -0.0368230293 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.396367 0.000000 4.025339 6.624138 0.000000 3.907596 7.400026 1.358608 0.000000 4.719730 6.538868 2.191245 2.257474 0.000000 3.173807 6.092281 2.489647 3.183732 4.416225 0.000000 4.254514 6.806168 3.849151 4.556049 5.890332 1.544283 0.000000 4.206423 6.758973 1.459637 2.455437 3.614263 1.542464 2.548460 0.000000 2.766191 4.574093 2.953448 3.782821 4.293412 1.519007 2.531777 2.514700 0.000000 5.098552 8.310028 4.465807 4.892959 6.623066 2.586797 1.533167 3.159797 3.910226 0.000000 1.769118 4.013754 3.604064 4.081935 4.395878 2.576566 3.644413 3.600614 1.399249 4.904840 0.000000 4.037890 4.017287 3.604019 4.713166 4.752660 2.527392 3.096430 3.092341 1.402595 4.587936 2.380300 0.000000 6.304262 9.149760 5.940519 6.421265 8.104960 3.937889 2.540932 4.569283 5.056761 1.530350 6.046573 5.523779 0.000000 2.692322 2.721194 4.624848 5.161014 4.940025 3.863218 4.810886 4.760931 2.451242 6.175537 1.394491 2.775068 7.210666 0.000000 4.542769 2.732923 4.621374 5.678587 5.263683 3.825851 4.398640 4.378159 2.450073 5.917893 2.775235 1.389036 6.766002 2.421740 0.000000 4.508557 6.065687 1.344183 2.207498 1.326926 3.443000 4.820965 2.532194 3.354215 5.650927 3.820047 3.651621 7.072728 4.480449 4.332906 0.000000 3.989738 1.763521 5.037853 5.851049 5.333819 4.328828 5.095547 5.054736 2.810589 6.584618 2.389708 2.388545 7.504446 1.386925 1.390536 4.690503 0.000000 4.327897 7.305743 2.095564 1.322246 1.360751 4.218018 5.686864 3.497055 4.440285 6.169221 4.482856 5.234989 7.695638 5.290570 5.949521 2.101301 5.956180 0.000000 2.579104 6.552268 2.697795 2.897053 4.486353 1.090440 2.144471 2.131571 2.137188 2.725796 2.656037 3.413497 4.142366 4.048216 4.585765 3.781567 4.816160 3.985764 0.000000 4.061290 6.503666 4.628346 5.260313 6.523061 2.148500 1.095436 3.473386 2.649632 2.151713 3.487727 3.229535 2.729138 4.538215 4.335645 5.513506 4.870999 6.325388 2.525175 0.000000 5.066308 6.749217 4.133924 5.078169 6.136684 2.174312 1.096648 2.754839 2.839567 2.163487 4.131369 2.883272 2.790820 5.121504 4.157761 4.932487 5.110376 6.138172 3.052013 1.754879 0.000000 4.985110 6.621760 2.066380 3.304220 3.935728 2.186552 2.829998 1.090767 2.784699 3.592947 4.038236 2.831117 4.800240 5.005042 4.071954 2.669963 4.996272 4.144924 3.052480 3.768592 2.592732 0.000000 4.828463 7.830620 2.063154 2.626815 4.203718 2.179653 2.777599 1.088920 3.464425 2.815144 4.503833 4.100810 4.224505 5.746501 5.426318 3.281221 6.111190 3.828603 2.468976 3.802208 3.058831 1.766634 0.000000 5.630472 8.785734 4.160019 4.593623 6.343994 2.867661 2.171531 2.862733 4.304677 1.094950 5.401455 4.897992 2.153426 6.690778 6.279334 5.370554 7.042893 5.884008 3.079990 3.064179 2.507903 3.229411 2.214668 0.000000 4.668267 8.553890 4.562038 4.692188 6.623511 2.779985 2.156917 3.485744 4.124066 1.096488 4.861482 5.068881 2.161412 6.197244 6.359497 5.822813 6.823374 5.976952 2.468566 2.516741 3.063494 4.177242 3.090057 1.755570 0.000000 4.909667 4.863080 3.733353 4.974401 5.105529 2.704125 2.927613 2.947947 2.146820 4.324036 3.367149 1.083896 5.144256 3.858875 2.130299 3.858796 3.365742 5.604270 3.753214 3.277378 2.360082 2.362566 3.842004 4.493862 5.007354 0.000000 6.167543 8.949799 6.476871 6.931182 8.575416 4.226778 2.804648 5.156263 5.135643 2.179469 5.962164 5.630863 1.095211 7.043557 6.756363 7.569070 7.375909 8.170514 4.352004 2.542025 3.161927 5.431074 4.967569 3.072513 2.521624 5.390705 0.000000 7.028051 10.198228 6.552060 6.888972 8.727055 4.757038 3.496408 5.233531 5.996691 2.180680 6.949067 6.539194 1.094290 8.169124 7.812631 7.758269 8.531569 8.199168 4.818151 3.742545 3.791467 5.529254 4.691930 2.490072 2.507145 6.145779 1.768631 0.000000 6.918650 9.153470 6.188787 6.857668 8.348962 4.274060 2.804677 4.744971 5.267403 2.179738 6.398259 5.458281 1.095407 7.467676 6.661014 7.212581 7.562063 8.094115 4.720182 3.076118 2.607958 4.724171 4.467445 2.520947 3.079266 4.895692 1.768359 1.767998 0.000000 2.802638 2.864969 5.365730 5.698403 5.407650 4.731697 5.706865 5.648457 3.426102 6.994254 2.156271 3.856584 8.030667 1.081532 3.403757 5.180759 2.153266 5.686202 4.728650 5.357570 6.112494 5.985969 6.592209 7.548522 6.890043 4.940401 7.792382 8.954942 8.368063 0.000000 5.625145 2.880087 5.364181 6.517564 5.927707 4.681187 5.085853 5.073193 3.427436 6.590947 3.857741 2.153839 7.315246 3.402820 1.082511 4.956142 2.155317 6.747114 5.535162 5.054000 4.639141 4.564535 6.095896 6.896816 7.151545 2.458844 7.330279 8.375058 7.060001 4.299226 0.000000 5.039439 5.592349 2.130775 3.234061 2.155577 3.717953 4.932602 2.858734 3.379350 5.925391 3.989221 3.241056 7.235627 4.437606 3.765043 1.078674 4.320308 3.159131 4.304520 5.599450 4.821130 2.583031 3.723675 5.665569 6.266394 3.328127 7.720841 8.001763 7.224364 5.236937 4.201992 0.000000 4.750852 8.005305 3.136479 2.102938 2.154052 5.109797 6.566665 4.483033 5.345671 6.940934 5.206735 6.222577 8.470478 5.961418 6.878897 3.143895 6.744340 1.079541 4.712981 7.157470 7.102255 5.192453 4.698161 6.664605 6.618374 6.648802 8.922058 8.902343 8.949634 6.197010 7.704668 4.173321 0.000000 C13H15Cl2N3 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 0 269.06519999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2647,.2619,2.5492;-4.5981,-1.064,-.3807;1.3121,1.9016,-.7717;1.7468,2.6926,.2438;-.0498,3.6182,-.7621;1.4539,-.4668,-.0176;2.1652,-1.8164,-.2575;1.9206,.6001,-1.0291;-.0568,-.6182,-.065;3.668,-1.8031,.0461;-.9063,-.3148,1.0046;-.6741,-1.0688,-1.2411;4.2966,-3.1906,-.1;-2.2923,-.447,.9259;-2.0505,-1.2137,-1.3586;.2386,2.4652,-1.352;-2.8465,-.8961,-.2635;.9017,3.7089,.2065;1.7417,-.1114,.9723;1.6839,-2.5655,.3805;2.002,-2.1409,-1.2922;1.6598,.3151,-2.0492;3.0001,.7332,-.9769;4.1842,-1.104,-.62;3.8244,-1.4334,1.0664;-.0548,-1.3095,-2.0975;3.8325,-3.9085,.5846;5.3686,-3.1661,.1184;4.1732,-3.5752,-1.1183;-2.9177,-.2013,1.7733;-2.4935,-1.564,-2.2821;-.2855,2.0096,-2.1775;.9763,4.5384,.8933; 0.3804524 0.2446279 0.1916742 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= 502 RedAO= T EigKep= 2.46D-06 NBF= 502 NBsUse= 499 1.00D-06 EigRej= 9.62D-07 NBFU= 499 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= 516 516 516 516 516 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1589.35049072596 -1589.35049073 1 1.584186734837e+03 -6.829986359369e+03 2.111622310405e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830600328 LenY= 2830329408 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= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 10192 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 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= 830000000 NMat= 99 IRICut= 247 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 2.22D+02 5.31D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 4.70D+01 1.16D+00. 99 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 3.53D-01 5.17D-02. 99 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.90D-03 4.00D-03. 99 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 5.28D-06 2.65D-04. 91 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 1.05D-08 1.12D-05. 35 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.49D-11 3.22D-07. 3 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.71D-14 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 624 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 259.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.084 -4.142 225.124 16.265 31.003 251.386 330.940 -4.196 243.804 21.196 39.690 299.798 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT49832.400S 2021-07-28T10:19:21.000 -101.56264 -101.56052 -14.40405 -14.34333 -14.31237 -10.25079 -10.24903 -10.24057 -10.22200 -10.21952 -10.20393 -10.19944 -10.19382 -10.19275 -10.19066 -10.16775 -10.16189 -10.15274 -9.47718 -9.47533 -7.24170 -7.23981 -7.23208 -7.23172 -7.23023 -7.22981 -1.08736 -0.91775 -0.91081 -0.88040 -0.85473 -0.83651 -0.81140 -0.76957 -0.75566 -0.73442 -0.69630 -0.64347 -0.63477 -0.62606 -0.60408 -0.59152 -0.57550 -0.54186 -0.52068 -0.50372 -0.48819 -0.47574 -0.46697 -0.45551 -0.44704 -0.44232 -0.43255 -0.42642 -0.41733 -0.41245 -0.39988 -0.39271 -0.38551 -0.37218 -0.36783 -0.35561 -0.34152 -0.33891 -0.33518 -0.32745 -0.32720 -0.32432 -0.31725 -0.29644 -0.29309 -0.27400 -0.26756 -0.25315 -0.03667 -0.03203 -0.01068 -0.00775 0.00436 0.01303 0.01599 0.01911 0.02399 0.03186 0.03363 0.03876 0.04105 0.04260 0.05058 0.05479 0.06104 0.06188 0.06498 0.06748 0.06963 0.07613 0.08075 0.08486 0.09023 0.09235 0.09520 0.10030 0.10527 0.11024 0.11476 0.11786 0.12254 0.12293 0.12496 0.12807 0.13057 0.13760 0.14163 0.14572 0.14913 0.15378 0.15878 0.16147 0.16217 0.16912 0.17536 0.17706 0.17825 0.17994 0.18706 0.19134 0.19398 0.19487 0.19553 0.19952 0.20676 0.20803 0.21238 0.21476 0.21565 0.22173 0.22586 0.22730 0.23029 0.23229 0.23576 0.23817 0.23932 0.24499 0.24740 0.25020 0.25477 0.25744 0.25872 0.26351 0.26725 0.26816 0.27387 0.27741 0.27760 0.28316 0.28453 0.28643 0.29340 0.29700 0.30220 0.31079 0.31304 0.31585 0.32049 0.32776 0.33110 0.33733 0.34227 0.35169 0.35808 0.36293 0.37388 0.38091 0.39302 0.40407 0.41771 0.42397 0.42790 0.43515 0.43666 0.44768 0.45225 0.46213 0.46813 0.47116 0.48041 0.48508 0.48936 0.49961 0.50788 0.51848 0.52700 0.54085 0.55255 0.55752 0.56258 0.57699 0.58546 0.59226 0.59412 0.60221 0.60283 0.61202 0.62059 0.62852 0.63867 0.64090 0.65182 0.65323 0.65665 0.66177 0.66518 0.67510 0.68154 0.68896 0.69174 0.69292 0.70054 0.70844 0.70865 0.71226 0.72827 0.73182 0.73339 0.73654 0.74621 0.75228 0.76503 0.76979 0.77556 0.78823 0.79514 0.80410 0.80765 0.81205 0.83602 0.83689 0.84872 0.85617 0.86139 0.86536 0.86981 0.87422 0.88187 0.88520 0.88896 0.89410 0.90559 0.90833 0.91219 0.93092 0.93801 0.94207 0.95641 0.96093 0.96523 0.97766 0.98728 0.99106 1.00132 1.00296 1.02504 1.02557 1.03374 1.04385 1.05975 1.06284 1.07440 1.08910 1.10678 1.11574 1.13257 1.13433 1.15232 1.16272 1.18160 1.20243 1.21316 1.21953 1.23765 1.25087 1.26026 1.27035 1.28458 1.28759 1.31271 1.32108 1.33065 1.33967 1.34977 1.35486 1.35629 1.41448 1.42988 1.45556 1.46908 1.48176 1.49067 1.49957 1.51475 1.53022 1.54492 1.54920 1.55597 1.56388 1.57274 1.58320 1.58998 1.60070 1.61740 1.62353 1.62520 1.63980 1.64975 1.65512 1.67163 1.68161 1.68609 1.69836 1.71067 1.71661 1.72665 1.74478 1.74806 1.75671 1.76754 1.78265 1.78482 1.79274 1.79862 1.81077 1.82181 1.84987 1.85776 1.86057 1.87209 1.88807 1.89603 1.91609 1.93722 1.95198 1.95602 1.96312 1.97618 1.99010 1.99485 2.01260 2.02244 2.03804 2.05100 2.07131 2.10756 2.12383 2.13129 2.14012 2.16600 2.17504 2.18403 2.21330 2.23375 2.24717 2.25581 2.26744 2.28108 2.29636 2.30244 2.31843 2.32450 2.33190 2.34014 2.36032 2.36589 2.38213 2.39484 2.40758 2.41881 2.43945 2.45674 2.46206 2.47098 2.48432 2.49483 2.52465 2.52824 2.54075 2.55377 2.56093 2.56288 2.57194 2.58715 2.60045 2.60932 2.61677 2.62509 2.64423 2.65276 2.66229 2.67806 2.68903 2.69807 2.71385 2.72326 2.73458 2.73672 2.74663 2.75733 2.77133 2.77619 2.78997 2.80603 2.81230 2.82601 2.83011 2.84156 2.85754 2.86643 2.87160 2.89810 2.90572 2.92850 2.93489 2.95040 2.95379 2.97645 2.97994 3.01543 3.04596 3.05356 3.07526 3.12078 3.13200 3.14128 3.16573 3.19403 3.21607 3.24368 3.26145 3.36294 3.36714 3.46606 3.51024 3.52753 3.54735 3.57758 3.63478 3.67397 3.69524 3.78981 3.79706 3.80674 3.81761 3.82894 3.84307 3.84937 3.86590 3.88419 3.94762 3.99009 4.03596 4.07795 4.13403 4.14746 4.17943 4.27515 4.34606 4.38364 4.46695 4.64071 4.81275 4.82474 5.08731 5.44499 9.77438 9.83069 23.51348 23.85054 23.88068 23.88936 23.90596 23.92999 23.94153 23.94439 23.95892 23.97826 24.04248 24.06946 24.15548 25.83927 25.97940 26.10206 26.29562 26.61061 26.74391 35.47721 35.53933 35.67557 215.76688 215.83554 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl Cl N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.219863 0.380833 0.196722 -0.244253 -0.239106 0.234296 -0.746179 -0.627362 0.639743 -0.120271 -0.453273 -0.504432 -0.665765 -0.131297 -0.767137 -0.164750 0.507900 -0.061928 0.180296 0.163655 0.159637 0.203950 0.201048 0.141362 0.152254 0.169520 0.146072 0.148422 0.142226 0.194991 0.181645 0.188274 0.173044 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl N N N C C C C C C C C C C C C C 0.219863 0.380833 0.196722 -0.244253 -0.239106 0.414591 -0.422887 -0.222364 0.639743 0.173345 -0.453273 -0.334912 -0.229044 0.063694 -0.585492 0.023524 0.507900 0.111115 -0.00000 1.18184987e+00 -1.83805631e+00 -1.38078924e+00 3.01083759e+02 -4.14205767e+00 2.25124186e+02 1.62654216e+01 3.10032044e+01 2.51386073e+02 -11.5700 -7.7312 -0.0025 -0.0023 0.0014 11.4274 19.6708 27.7171 38.6849 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.7760 26.5265 38.6070 60.5774 69.3205 75.4875 113.1416 130.2517 170.2762 180.1182 184.6554 208.0358 257.1792 260.6707 289.4309 336.3183 378.5843 395.8510 408.7219 432.2065 469.2818 505.7948 538.7477 584.7025 661.2669 663.4642 691.2671 708.4015 737.7771 749.3728 765.7600 817.9326 846.6587 868.6559 875.5229 888.5027 904.5494 915.1385 945.7955 974.1402 994.1893 998.0053 1028.5861 1042.8587 1055.5466 1080.6996 1115.2992 1121.4050 1135.3976 1143.1545 1168.7584 1199.8439 1220.0968 1226.8922 1260.3518 1277.4011 1292.7951 1302.1638 1322.7780 1327.6628 1333.8565 1362.3310 1378.4037 1385.9515 1399.2020 1403.4726 1409.0857 1419.3198 1472.6680 1477.3586 1483.7795 1487.0152 1490.8094 1498.6846 1505.2320 1530.4445 1593.8679 1622.2463 3009.5751 3013.0540 3017.3391 3037.7721 3056.5805 3075.2470 3078.4874 3081.1491 3094.7759 3138.3136 3180.5683 3205.4137 3212.3988 3246.8876 3260.1276 8.7247 6.7877 7.3348 3.8140 4.8687 1.6754 4.9931 4.2886 6.5442 6.2563 4.1059 6.7189 1.1994 4.0479 3.2182 6.0986 3.0477 7.7712 3.8375 5.2456 3.8547 4.5894 3.5534 3.4359 4.4218 4.7145 3.6008 4.5924 3.2919 1.9828 1.8431 5.2795 1.3894 1.4199 1.4479 1.4179 1.4074 1.8986 6.8442 2.1244 1.5481 1.6498 4.2883 3.2380 4.1806 2.7647 2.5266 2.4286 1.9110 1.8804 1.6016 1.8518 2.2783 1.7214 1.5520 2.5091 2.2494 1.6812 1.4512 1.5347 1.8321 1.1873 2.0138 1.7581 1.4295 1.7247 1.2564 1.9635 1.1771 1.7546 1.0700 1.0399 1.4612 1.1159 2.1748 3.4833 6.6774 6.0703 1.0515 1.0453 1.0609 1.0980 1.1026 1.1029 1.1001 1.0662 1.0809 1.1057 1.0891 1.0950 1.0936 1.0962 1.1001 0.0018 0.0028 0.0064 0.0082 0.0138 0.0056 0.0377 0.0429 0.1118 0.1196 0.0825 0.1713 0.0467 0.1621 0.1588 0.4064 0.2574 0.7175 0.3777 0.5773 0.5002 0.6918 0.6077 0.6921 1.1392 1.2227 1.0138 1.3578 1.0557 0.6560 0.6368 2.0810 0.5868 0.6313 0.6539 0.6595 0.6785 0.9368 3.6072 1.1878 0.9015 0.9682 2.6731 2.0748 2.7444 1.9024 1.8517 1.7994 1.4514 1.4478 1.2890 1.5707 1.9982 1.5267 1.4526 2.4123 2.2150 1.6795 1.4961 1.5938 1.9205 1.2983 2.2544 1.9898 1.6489 2.0015 1.4697 2.3304 1.5041 2.2564 1.3879 1.3548 1.9134 1.4767 2.9032 4.8070 9.9946 9.4122 5.6113 5.5914 5.6908 5.9698 6.0695 6.1453 6.1427 5.9635 6.0995 6.4162 6.4914 6.6285 6.6493 6.8087 6.8887 0.2755 2.1715 0.5643 1.2547 0.4134 0.0106 0.2909 0.7217 0.0494 0.4388 1.0032 0.4832 0.0414 0.2800 0.1933 1.5623 2.8875 8.5324 2.0837 12.2351 9.3494 6.9912 0.0447 24.0320 21.1997 10.4875 36.1608 42.4361 11.3487 6.8418 10.8997 82.9674 44.3109 3.0204 21.2649 23.4667 12.2143 5.1085 11.6207 5.3479 1.6415 1.5218 29.9886 13.5744 59.1024 2.0296 10.3854 43.2104 28.9075 51.8708 1.7794 6.8788 10.2771 30.1753 4.9903 19.4355 21.2574 1.2230 2.6600 9.6987 12.5668 1.0261 1.3413 20.2062 7.3802 21.0117 4.2758 8.4302 6.2555 15.6824 3.5126 13.1581 16.6680 4.3426 136.0995 99.0490 30.9297 48.7709 13.5837 28.6442 96.3486 0.7568 20.2422 107.5609 69.2114 28.6738 26.3354 13.4349 4.1485 0.3383 2.4246 1.3997 3.6685 0.02 0.28 -0.11 0.02 0.08 -0.03 -0.06 -0.07 0.08 -0.12 -0.12 0.14 -0.12 -0.13 0.15 0.03 -0.08 0.00 0.05 -0.06 -0.06 -0.01 -0.04 0.03 0.03 -0.07 0.01 0.05 -0.05 -0.05 0.03 0.09 -0.04 0.04 -0.17 0.05 0.08 -0.02 -0.14 0.02 0.14 -0.06 0.04 -0.13 0.03 -0.06 -0.08 0.08 0.03 0.02 -0.02 -0.15 -0.15 0.18 0.05 -0.12 0.01 0.06 -0.10 -0.09 0.07 -0.02 -0.07 -0.03 -0.02 0.03 -0.01 -0.01 0.00 0.04 0.01 -0.00 0.04 -0.11 -0.03 0.05 -0.27 0.08 0.10 -0.08 -0.19 0.08 -0.01 -0.13 0.10 0.04 -0.17 0.01 0.27 -0.10 0.04 -0.21 0.06 -0.02 -0.05 0.04 -0.21 -0.19 0.24 -0.06 0.11 -0.06 -0.02 -0.13 -0.01 0.03 0.02 0.02 0.29 0.09 -0.14 0.06 0.05 0.23 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1061.50 1078.18 1101.76 1176.82 1218.15 1249.80 1259.68 1278.36 1301.44 1316.68 1360.79 1401.57 1430.42 1435.91 1479.91 1500.44 1518.70 1554.89 1604.67 1613.45 1633.58 1644.74 1681.58 1726.31 1755.45 1765.22 1813.37 1837.90 1860.04 1873.52 1903.18 1910.21 1919.12 1960.09 1983.22 1994.08 2013.14 2019.28 2027.36 2042.08 2118.84 2125.59 2134.83 2139.48 2144.94 2156.27 2165.69 2201.97 2293.22 2334.05 4330.11 4335.11 4341.28 4370.68 4397.74 4424.59 4429.26 4433.09 4452.69 4515.33 4576.13 4611.88 4621.93 4671.55 4690.60 0.262952 0.280160 0.281104 0.214592 -1589.087538 -1589.070330 -1589.069386 -1589.135899 175.803 63.227 139.987 0.000 0.000 0.000 0.889 2.981 42.820 0.889 2.981 34.154 174.026 57.265 63.013 1 0.593 1.986 6.760 2 0.593 1.984 6.074 3 0.594 1.981 5.329 4 0.597 1.973 4.438 5 0.598 1.969 4.173 6 0.599 1.965 4.005 7 0.607 1.939 3.214 8 0.612 1.923 2.942 9 0.625 1.879 2.432 10 0.629 1.867 2.327 11 0.631 1.861 2.281 12 0.641 1.828 2.061 13 0.667 1.751 1.681 14 0.669 1.745 1.657 15 0.686 1.693 1.477 16 0.717 1.603 1.230 17 0.749 1.516 1.045 18 0.763 1.479 0.978 19 0.773 1.451 0.931 20 0.793 1.400 0.851 21 0.826 1.318 0.740 22 0.861 1.237 0.644 23 0.894 1.164 0.568 24 0.942 1.064 0.477 0.197058e-98 -98.705405 -227.277594 0.175472e+23 22.244209 51.219183 0.144259e+08 7.159144 16.484538 0.100000e+01 0.000000 0.000000 0.187190e+09 8.272282 19.047632 0.649805e+07 6.812783 15.687013 tanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0040 -4.6719 -3.5096 6.5702 -127.3526 -138.0216 -114.9972 -2.6875 -4.5409 5.1997 -0.5621 -11.2312 11.7933 -2.6875 -4.5409 5.1997 30.1086 -43.5390 -18.5985 9.8192 -8.1543 0.6378 -5.9648 -3.5170 26.2222 -7.6772 -4583.4333 -2919.0470 -1023.8032 -47.2761 -44.8717 91.1902 150.2203 9.6438 23.4324 -1278.2073 -896.7645 -625.2418 -3.0530 1.8040 15.9774 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1589.3504907 1.933E-9 4.9E-6 0.2629524 0.2801602 -1589.0703305 -1589.0693863 -1589.1358987 -0.665701,-8.758039,9.4237401,-1.3610765,3.0118515,-3.1341643 C01 [X(C13H15Cl2N3)] -1.1646183 1.7354159 -1.5211164 -0.2808755 -0.1083644 0.2846309 -0.1092489 -0.1677749 0.2401015 0.3318544 0.2586049 -0.8341443 -1.128987 -0.1593075 0.0370177 -0.137056 -0.1123512 0.0207891 0.0151552 0.0160034 -0.1405856 -0.2473885 0.2787258 -0.094472 0.3120432 -0.6682439 0.0206176 -0.2394321 0.1585114 -0.1417261 -0.5981291 0.2156288 0.1393673 0.043099 -0.2154879 -0.0592251 0.2313863 -0.2630672 -0.3098057 -0.5892594 0.1366961 0.0860276 0.1350907 -0.8533075 0.1047727 0.0762997 0.2509173 -0.5616314 0.1211268 0.0967985 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C1[X(C13H15Cl2N3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 269.06519999999983 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#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction penconazole CONF14 octanol 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 35 35 14 14 14 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 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 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 2 2 2 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 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 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 520 A 502 A 502 802 520 74 74 1544.8695533776 33 33 33 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 -0.0368230293 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.396367 0.000000 4.025339 6.624138 0.000000 3.907596 7.400026 1.358608 0.000000 4.719730 6.538868 2.191245 2.257474 0.000000 3.173807 6.092281 2.489647 3.183732 4.416225 0.000000 4.254514 6.806168 3.849151 4.556049 5.890332 1.544283 0.000000 4.206423 6.758973 1.459637 2.455437 3.614263 1.542464 2.548460 0.000000 2.766191 4.574093 2.953448 3.782821 4.293412 1.519007 2.531777 2.514700 0.000000 5.098552 8.310028 4.465807 4.892959 6.623066 2.586797 1.533167 3.159797 3.910226 0.000000 1.769118 4.013754 3.604064 4.081935 4.395878 2.576566 3.644413 3.600614 1.399249 4.904840 0.000000 4.037890 4.017287 3.604019 4.713166 4.752660 2.527392 3.096430 3.092341 1.402595 4.587936 2.380300 0.000000 6.304262 9.149760 5.940519 6.421265 8.104960 3.937889 2.540932 4.569283 5.056761 1.530350 6.046573 5.523779 0.000000 2.692322 2.721194 4.624848 5.161014 4.940025 3.863218 4.810886 4.760931 2.451242 6.175537 1.394491 2.775068 7.210666 0.000000 4.542769 2.732923 4.621374 5.678587 5.263683 3.825851 4.398640 4.378159 2.450073 5.917893 2.775235 1.389036 6.766002 2.421740 0.000000 4.508557 6.065687 1.344183 2.207498 1.326926 3.443000 4.820965 2.532194 3.354215 5.650927 3.820047 3.651621 7.072728 4.480449 4.332906 0.000000 3.989738 1.763521 5.037853 5.851049 5.333819 4.328828 5.095547 5.054736 2.810589 6.584618 2.389708 2.388545 7.504446 1.386925 1.390536 4.690503 0.000000 4.327897 7.305743 2.095564 1.322246 1.360751 4.218018 5.686864 3.497055 4.440285 6.169221 4.482856 5.234989 7.695638 5.290570 5.949521 2.101301 5.956180 0.000000 2.579104 6.552268 2.697795 2.897053 4.486353 1.090440 2.144471 2.131571 2.137188 2.725796 2.656037 3.413497 4.142366 4.048216 4.585765 3.781567 4.816160 3.985764 0.000000 4.061290 6.503666 4.628346 5.260313 6.523061 2.148500 1.095436 3.473386 2.649632 2.151713 3.487727 3.229535 2.729138 4.538215 4.335645 5.513506 4.870999 6.325388 2.525175 0.000000 5.066308 6.749217 4.133924 5.078169 6.136684 2.174312 1.096648 2.754839 2.839567 2.163487 4.131369 2.883272 2.790820 5.121504 4.157761 4.932487 5.110376 6.138172 3.052013 1.754879 0.000000 4.985110 6.621760 2.066380 3.304220 3.935728 2.186552 2.829998 1.090767 2.784699 3.592947 4.038236 2.831117 4.800240 5.005042 4.071954 2.669963 4.996272 4.144924 3.052480 3.768592 2.592732 0.000000 4.828463 7.830620 2.063154 2.626815 4.203718 2.179653 2.777599 1.088920 3.464425 2.815144 4.503833 4.100810 4.224505 5.746501 5.426318 3.281221 6.111190 3.828603 2.468976 3.802208 3.058831 1.766634 0.000000 5.630472 8.785734 4.160019 4.593623 6.343994 2.867661 2.171531 2.862733 4.304677 1.094950 5.401455 4.897992 2.153426 6.690778 6.279334 5.370554 7.042893 5.884008 3.079990 3.064179 2.507903 3.229411 2.214668 0.000000 4.668267 8.553890 4.562038 4.692188 6.623511 2.779985 2.156917 3.485744 4.124066 1.096488 4.861482 5.068881 2.161412 6.197244 6.359497 5.822813 6.823374 5.976952 2.468566 2.516741 3.063494 4.177242 3.090057 1.755570 0.000000 4.909667 4.863080 3.733353 4.974401 5.105529 2.704125 2.927613 2.947947 2.146820 4.324036 3.367149 1.083896 5.144256 3.858875 2.130299 3.858796 3.365742 5.604270 3.753214 3.277378 2.360082 2.362566 3.842004 4.493862 5.007354 0.000000 6.167543 8.949799 6.476871 6.931182 8.575416 4.226778 2.804648 5.156263 5.135643 2.179469 5.962164 5.630863 1.095211 7.043557 6.756363 7.569070 7.375909 8.170514 4.352004 2.542025 3.161927 5.431074 4.967569 3.072513 2.521624 5.390705 0.000000 7.028051 10.198228 6.552060 6.888972 8.727055 4.757038 3.496408 5.233531 5.996691 2.180680 6.949067 6.539194 1.094290 8.169124 7.812631 7.758269 8.531569 8.199168 4.818151 3.742545 3.791467 5.529254 4.691930 2.490072 2.507145 6.145779 1.768631 0.000000 6.918650 9.153470 6.188787 6.857668 8.348962 4.274060 2.804677 4.744971 5.267403 2.179738 6.398259 5.458281 1.095407 7.467676 6.661014 7.212581 7.562063 8.094115 4.720182 3.076118 2.607958 4.724171 4.467445 2.520947 3.079266 4.895692 1.768359 1.767998 0.000000 2.802638 2.864969 5.365730 5.698403 5.407650 4.731697 5.706865 5.648457 3.426102 6.994254 2.156271 3.856584 8.030667 1.081532 3.403757 5.180759 2.153266 5.686202 4.728650 5.357570 6.112494 5.985969 6.592209 7.548522 6.890043 4.940401 7.792382 8.954942 8.368063 0.000000 5.625145 2.880087 5.364181 6.517564 5.927707 4.681187 5.085853 5.073193 3.427436 6.590947 3.857741 2.153839 7.315246 3.402820 1.082511 4.956142 2.155317 6.747114 5.535162 5.054000 4.639141 4.564535 6.095896 6.896816 7.151545 2.458844 7.330279 8.375058 7.060001 4.299226 0.000000 5.039439 5.592349 2.130775 3.234061 2.155577 3.717953 4.932602 2.858734 3.379350 5.925391 3.989221 3.241056 7.235627 4.437606 3.765043 1.078674 4.320308 3.159131 4.304520 5.599450 4.821130 2.583031 3.723675 5.665569 6.266394 3.328127 7.720841 8.001763 7.224364 5.236937 4.201992 0.000000 4.750852 8.005305 3.136479 2.102938 2.154052 5.109797 6.566665 4.483033 5.345671 6.940934 5.206735 6.222577 8.470478 5.961418 6.878897 3.143895 6.744340 1.079541 4.712981 7.157470 7.102255 5.192453 4.698161 6.664605 6.618374 6.648802 8.922058 8.902343 8.949634 6.197010 7.704668 4.173321 0.000000 C13H15Cl2N3 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 0 269.06519999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2647,.2619,2.5492;-4.5981,-1.064,-.3807;1.3121,1.9016,-.7717;1.7468,2.6926,.2438;-.0498,3.6182,-.7621;1.4539,-.4668,-.0176;2.1652,-1.8164,-.2575;1.9206,.6001,-1.0291;-.0568,-.6182,-.065;3.668,-1.8031,.0461;-.9063,-.3148,1.0046;-.6741,-1.0688,-1.2411;4.2966,-3.1906,-.1;-2.2923,-.447,.9259;-2.0505,-1.2137,-1.3586;.2386,2.4652,-1.352;-2.8465,-.8961,-.2635;.9017,3.7089,.2065;1.7417,-.1114,.9723;1.6839,-2.5655,.3805;2.002,-2.1409,-1.2922;1.6598,.3151,-2.0492;3.0001,.7332,-.9769;4.1842,-1.104,-.62;3.8244,-1.4334,1.0664;-.0548,-1.3095,-2.0975;3.8325,-3.9085,.5846;5.3686,-3.1661,.1184;4.1732,-3.5752,-1.1183;-2.9177,-.2013,1.7733;-2.4935,-1.564,-2.2821;-.2855,2.0096,-2.1775;.9763,4.5384,.8933; 0.3804524 0.2446279 0.1916742 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= 502 RedAO= T EigKep= 2.46D-06 NBF= 502 NBsUse= 499 1.00D-06 EigRej= 9.62D-07 NBFU= 499 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= 516 516 516 516 516 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1589.35049072601 -1589.35049073 1 1.584186734214e+03 -6.829986360353e+03 2.111622312012e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830600328 LenY= 2830329408 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. PT563.500S 2021-07-28T10:20:00.000 -101.56264 -101.56052 -14.40405 -14.34333 -14.31237 -10.25079 -10.24903 -10.24057 -10.22200 -10.21952 -10.20393 -10.19944 -10.19382 -10.19275 -10.19066 -10.16775 -10.16189 -10.15274 -9.47718 -9.47533 -7.24170 -7.23981 -7.23208 -7.23172 -7.23023 -7.22981 -1.08736 -0.91775 -0.91081 -0.88040 -0.85473 -0.83651 -0.81140 -0.76957 -0.75566 -0.73442 -0.69630 -0.64347 -0.63477 -0.62606 -0.60408 -0.59152 -0.57550 -0.54186 -0.52068 -0.50372 -0.48819 -0.47574 -0.46697 -0.45551 -0.44704 -0.44232 -0.43255 -0.42642 -0.41733 -0.41245 -0.39988 -0.39271 -0.38551 -0.37218 -0.36783 -0.35561 -0.34152 -0.33891 -0.33518 -0.32745 -0.32720 -0.32432 -0.31725 -0.29644 -0.29309 -0.27400 -0.26756 -0.25315 -0.03667 -0.03203 -0.01068 -0.00775 0.00436 0.01303 0.01599 0.01911 0.02399 0.03186 0.03363 0.03876 0.04105 0.04260 0.05058 0.05479 0.06104 0.06188 0.06498 0.06748 0.06963 0.07613 0.08075 0.08486 0.09023 0.09235 0.09520 0.10030 0.10527 0.11024 0.11476 0.11786 0.12254 0.12293 0.12496 0.12807 0.13057 0.13760 0.14163 0.14572 0.14913 0.15378 0.15878 0.16147 0.16217 0.16912 0.17536 0.17706 0.17825 0.17994 0.18706 0.19134 0.19398 0.19487 0.19553 0.19952 0.20676 0.20803 0.21238 0.21476 0.21565 0.22173 0.22586 0.22730 0.23029 0.23229 0.23576 0.23817 0.23932 0.24499 0.24740 0.25020 0.25477 0.25744 0.25872 0.26351 0.26725 0.26816 0.27387 0.27741 0.27760 0.28316 0.28453 0.28643 0.29340 0.29700 0.30220 0.31079 0.31304 0.31585 0.32049 0.32776 0.33110 0.33733 0.34227 0.35169 0.35808 0.36293 0.37388 0.38091 0.39302 0.40407 0.41771 0.42397 0.42790 0.43515 0.43666 0.44768 0.45225 0.46213 0.46813 0.47116 0.48041 0.48508 0.48936 0.49961 0.50788 0.51848 0.52700 0.54085 0.55255 0.55752 0.56258 0.57699 0.58546 0.59226 0.59412 0.60221 0.60283 0.61202 0.62059 0.62852 0.63867 0.64090 0.65182 0.65323 0.65665 0.66177 0.66518 0.67510 0.68154 0.68896 0.69174 0.69292 0.70054 0.70844 0.70865 0.71226 0.72827 0.73182 0.73339 0.73654 0.74621 0.75228 0.76503 0.76979 0.77556 0.78823 0.79514 0.80410 0.80765 0.81205 0.83602 0.83689 0.84872 0.85617 0.86139 0.86536 0.86981 0.87422 0.88187 0.88520 0.88896 0.89410 0.90559 0.90833 0.91219 0.93092 0.93801 0.94207 0.95641 0.96093 0.96523 0.97766 0.98728 0.99106 1.00132 1.00296 1.02504 1.02557 1.03374 1.04385 1.05975 1.06284 1.07440 1.08910 1.10678 1.11574 1.13257 1.13433 1.15232 1.16272 1.18160 1.20243 1.21316 1.21953 1.23765 1.25087 1.26026 1.27035 1.28458 1.28759 1.31271 1.32108 1.33065 1.33967 1.34977 1.35486 1.35629 1.41448 1.42988 1.45556 1.46908 1.48176 1.49067 1.49957 1.51475 1.53022 1.54492 1.54920 1.55597 1.56388 1.57274 1.58320 1.58998 1.60070 1.61740 1.62353 1.62520 1.63980 1.64975 1.65512 1.67163 1.68161 1.68609 1.69836 1.71067 1.71661 1.72665 1.74478 1.74806 1.75671 1.76754 1.78265 1.78482 1.79274 1.79862 1.81077 1.82181 1.84987 1.85776 1.86057 1.87209 1.88807 1.89603 1.91609 1.93722 1.95198 1.95602 1.96312 1.97618 1.99010 1.99485 2.01260 2.02244 2.03804 2.05100 2.07131 2.10756 2.12383 2.13129 2.14012 2.16600 2.17504 2.18403 2.21330 2.23375 2.24717 2.25581 2.26744 2.28108 2.29636 2.30244 2.31843 2.32450 2.33190 2.34014 2.36032 2.36589 2.38213 2.39484 2.40758 2.41881 2.43945 2.45674 2.46206 2.47098 2.48432 2.49483 2.52465 2.52824 2.54075 2.55377 2.56093 2.56288 2.57194 2.58715 2.60045 2.60932 2.61677 2.62509 2.64423 2.65276 2.66229 2.67806 2.68903 2.69807 2.71385 2.72326 2.73458 2.73672 2.74663 2.75733 2.77133 2.77619 2.78997 2.80603 2.81230 2.82601 2.83011 2.84156 2.85754 2.86643 2.87160 2.89810 2.90572 2.92850 2.93489 2.95040 2.95379 2.97645 2.97994 3.01543 3.04596 3.05356 3.07526 3.12078 3.13200 3.14128 3.16573 3.19403 3.21607 3.24368 3.26145 3.36294 3.36714 3.46606 3.51024 3.52753 3.54735 3.57758 3.63478 3.67397 3.69524 3.78981 3.79706 3.80674 3.81761 3.82894 3.84307 3.84937 3.86590 3.88419 3.94762 3.99009 4.03596 4.07795 4.13403 4.14746 4.17943 4.27515 4.34606 4.38364 4.46695 4.64071 4.81275 4.82474 5.08731 5.44499 9.77438 9.83069 23.51348 23.85054 23.88068 23.88936 23.90596 23.92999 23.94153 23.94439 23.95892 23.97826 24.04248 24.06946 24.15548 25.83927 25.97940 26.10206 26.29562 26.61061 26.74391 35.47721 35.53933 35.67557 215.76688 215.83554 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl Cl N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.219863 0.380833 0.196722 -0.244253 -0.239106 0.234296 -0.746179 -0.627362 0.639743 -0.120271 -0.453273 -0.504432 -0.665765 -0.131297 -0.767137 -0.164750 0.507900 -0.061928 0.180296 0.163655 0.159637 0.203950 0.201048 0.141362 0.152254 0.169520 0.146072 0.148422 0.142226 0.194991 0.181645 0.188274 0.173044 -0.00000 3.0040 -4.6719 -3.5096 6.5702 -127.3526 -138.0216 -114.9972 -2.6875 -4.5409 5.1996 -0.5621 -11.2312 11.7933 -2.6875 -4.5409 5.1996 30.1086 -43.5390 -18.5985 9.8192 -8.1543 0.6378 -5.9648 -3.5170 26.2222 -7.6772 -4583.4333 -2919.0470 -1023.8032 -47.2760 -44.8717 91.1902 150.2203 9.6438 23.4324 -1278.2074 -896.7645 -625.2418 -3.0530 1.8040 15.9774 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ13 PAULAPLA 2021-07-28T00:00:00.000 0 Wavefunction penconazoleCONF14 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1589.3504907 RMSD=2.804e-09 Dipole=-1.1646187,1.7354161,-1.5211168 Quadrupole=-0.6657013,-8.7580398,9.4237411,-1.361078,3.0118522,-3.1341628 PG=C01 [X(C13H15Cl2N3)] 0 0.0158885663 -0.051096474 2.5636886865 0 4.463616043 1.3275922095 -0.1635290086 0 -1.3005207209 -1.8791792239 -0.7722570525 0 -1.7652429375 -2.6463464428 0.2481855278 0 0.1203849239 -3.5397135591 -0.6134929231 0 -1.5733721368 0.5095240265 -0.1257360326 0 -2.3181726859 1.8199849841 -0.4615559042 0 -1.9399810595 -0.6133521194 -1.1176743383 0 -0.0690747251 0.7177155297 -0.0921578775 0 -3.8347609736 1.7599032872 -0.2448710455 0 0.7261913502 0.4895495809 1.0362883029 0 0.5998105673 1.1459053977 -1.2482368398 0 -4.5041010139 3.1151890039 -0.4839422163 0 2.1086273566 0.6724683702 1.032187093 0 1.9745757093 1.3396292621 -1.2919794812 0 -0.1745978831 -2.422611148 -1.266026801 0 2.7154923889 1.0961834094 -0.1407332671 0 -0.8827856004 -3.6295866304 0.3015021161 0 -1.9060544229 0.1819306243 0.8596901312 0 -1.903215905 2.611601879 0.171794943 0 -2.1059947672 2.1101031086 -1.4976299485 0 -1.6298950543 -0.3583630532 -2.1318736941 0 -3.0150681193 -0.7863065278 -1.1223415648 0 -4.284773819 1.0158077738 -0.9102474321 0 -4.0376227063 1.4244048528 0.7791283907 0 0.0238952189 1.3287744007 -2.1480759059 0 -4.1079319333 3.8767197744 0.1962102465 0 -5.5855093545 3.0574126416 -0.3268146384 0 -4.3347994138 3.4642665802 -1.5083441782 0 2.6913749749 0.4846184228 1.9237186737 0 2.45824889 1.6707090117 -2.2020765135 0 0.380371896 -1.9794621526 -2.0779164619 0 -0.9674739811 -4.4339847858 1.0164714364 Gaussian 16 28-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C13H15Cl2N3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0159,-.0511,2.5637;4.4636,1.3276,-.1635;-1.3005,-1.8792,-.7723;-1.7652,-2.6463,.2482;.1204,-3.5397,-.6135;-1.5734,.5095,-.1257;-2.3182,1.82,-.4616;-1.94,-.6134,-1.1177;-.0691,.7177,-.0922;-3.8348,1.7599,-.2449;.7262,.4895,1.0363;.5998,1.1459,-1.2482;-4.5041,3.1152,-.4839;2.1086,.6725,1.0322;1.9746,1.3396,-1.292;-.1746,-2.4226,-1.266;2.7155,1.0962,-.1407;-.8828,-3.6296,.3015;-1.9061,.1819,.8597;-1.9032,2.6116,.1718;-2.106,2.1101,-1.4976;-1.6299,-.3584,-2.1319;-3.0151,-.7863,-1.1223;-4.2848,1.0158,-.9102;-4.0376,1.4244,.7791;.0239,1.3288,-2.1481;-4.1079,3.8767,.1962;-5.5855,3.0574,-.3268;-4.3348,3.4643,-1.5083;2.6914,.4846,1.9237;2.4582,1.6707,-2.2021;.3804,-1.9795,-2.0779;-.9675,-4.434,1.0165; oldchk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/octanol/CONF14/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 penconazole CONF14 octanol 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 35 35 14 14 14 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 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 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 2 2 2 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 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 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 520 A 502 A 502 802 520 74 74 1544.8695533776 33 33 33 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 -0.0368230293 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.396367 0.000000 4.025339 6.624138 0.000000 3.907596 7.400026 1.358608 0.000000 4.719730 6.538868 2.191245 2.257474 0.000000 3.173807 6.092281 2.489647 3.183732 4.416225 0.000000 4.254514 6.806168 3.849151 4.556049 5.890332 1.544283 0.000000 4.206423 6.758973 1.459637 2.455437 3.614263 1.542464 2.548460 0.000000 2.766191 4.574093 2.953448 3.782821 4.293412 1.519007 2.531777 2.514700 0.000000 5.098552 8.310028 4.465807 4.892959 6.623066 2.586797 1.533167 3.159797 3.910226 0.000000 1.769118 4.013754 3.604064 4.081935 4.395878 2.576566 3.644413 3.600614 1.399249 4.904840 0.000000 4.037890 4.017287 3.604019 4.713166 4.752660 2.527392 3.096430 3.092341 1.402595 4.587936 2.380300 0.000000 6.304262 9.149760 5.940519 6.421265 8.104960 3.937889 2.540932 4.569283 5.056761 1.530350 6.046573 5.523779 0.000000 2.692322 2.721194 4.624848 5.161014 4.940025 3.863218 4.810886 4.760931 2.451242 6.175537 1.394491 2.775068 7.210666 0.000000 4.542769 2.732923 4.621374 5.678587 5.263683 3.825851 4.398640 4.378159 2.450073 5.917893 2.775235 1.389036 6.766002 2.421740 0.000000 4.508557 6.065687 1.344183 2.207498 1.326926 3.443000 4.820965 2.532194 3.354215 5.650927 3.820047 3.651621 7.072728 4.480449 4.332906 0.000000 3.989738 1.763521 5.037853 5.851049 5.333819 4.328828 5.095547 5.054736 2.810589 6.584618 2.389708 2.388545 7.504446 1.386925 1.390536 4.690503 0.000000 4.327897 7.305743 2.095564 1.322246 1.360751 4.218018 5.686864 3.497055 4.440285 6.169221 4.482856 5.234989 7.695638 5.290570 5.949521 2.101301 5.956180 0.000000 2.579104 6.552268 2.697795 2.897053 4.486353 1.090440 2.144471 2.131571 2.137188 2.725796 2.656037 3.413497 4.142366 4.048216 4.585765 3.781567 4.816160 3.985764 0.000000 4.061290 6.503666 4.628346 5.260313 6.523061 2.148500 1.095436 3.473386 2.649632 2.151713 3.487727 3.229535 2.729138 4.538215 4.335645 5.513506 4.870999 6.325388 2.525175 0.000000 5.066308 6.749217 4.133924 5.078169 6.136684 2.174312 1.096648 2.754839 2.839567 2.163487 4.131369 2.883272 2.790820 5.121504 4.157761 4.932487 5.110376 6.138172 3.052013 1.754879 0.000000 4.985110 6.621760 2.066380 3.304220 3.935728 2.186552 2.829998 1.090767 2.784699 3.592947 4.038236 2.831117 4.800240 5.005042 4.071954 2.669963 4.996272 4.144924 3.052480 3.768592 2.592732 0.000000 4.828463 7.830620 2.063154 2.626815 4.203718 2.179653 2.777599 1.088920 3.464425 2.815144 4.503833 4.100810 4.224505 5.746501 5.426318 3.281221 6.111190 3.828603 2.468976 3.802208 3.058831 1.766634 0.000000 5.630472 8.785734 4.160019 4.593623 6.343994 2.867661 2.171531 2.862733 4.304677 1.094950 5.401455 4.897992 2.153426 6.690778 6.279334 5.370554 7.042893 5.884008 3.079990 3.064179 2.507903 3.229411 2.214668 0.000000 4.668267 8.553890 4.562038 4.692188 6.623511 2.779985 2.156917 3.485744 4.124066 1.096488 4.861482 5.068881 2.161412 6.197244 6.359497 5.822813 6.823374 5.976952 2.468566 2.516741 3.063494 4.177242 3.090057 1.755570 0.000000 4.909667 4.863080 3.733353 4.974401 5.105529 2.704125 2.927613 2.947947 2.146820 4.324036 3.367149 1.083896 5.144256 3.858875 2.130299 3.858796 3.365742 5.604270 3.753214 3.277378 2.360082 2.362566 3.842004 4.493862 5.007354 0.000000 6.167543 8.949799 6.476871 6.931182 8.575416 4.226778 2.804648 5.156263 5.135643 2.179469 5.962164 5.630863 1.095211 7.043557 6.756363 7.569070 7.375909 8.170514 4.352004 2.542025 3.161927 5.431074 4.967569 3.072513 2.521624 5.390705 0.000000 7.028051 10.198228 6.552060 6.888972 8.727055 4.757038 3.496408 5.233531 5.996691 2.180680 6.949067 6.539194 1.094290 8.169124 7.812631 7.758269 8.531569 8.199168 4.818151 3.742545 3.791467 5.529254 4.691930 2.490072 2.507145 6.145779 1.768631 0.000000 6.918650 9.153470 6.188787 6.857668 8.348962 4.274060 2.804677 4.744971 5.267403 2.179738 6.398259 5.458281 1.095407 7.467676 6.661014 7.212581 7.562063 8.094115 4.720182 3.076118 2.607958 4.724171 4.467445 2.520947 3.079266 4.895692 1.768359 1.767998 0.000000 2.802638 2.864969 5.365730 5.698403 5.407650 4.731697 5.706865 5.648457 3.426102 6.994254 2.156271 3.856584 8.030667 1.081532 3.403757 5.180759 2.153266 5.686202 4.728650 5.357570 6.112494 5.985969 6.592209 7.548522 6.890043 4.940401 7.792382 8.954942 8.368063 0.000000 5.625145 2.880087 5.364181 6.517564 5.927707 4.681187 5.085853 5.073193 3.427436 6.590947 3.857741 2.153839 7.315246 3.402820 1.082511 4.956142 2.155317 6.747114 5.535162 5.054000 4.639141 4.564535 6.095896 6.896816 7.151545 2.458844 7.330279 8.375058 7.060001 4.299226 0.000000 5.039439 5.592349 2.130775 3.234061 2.155577 3.717953 4.932602 2.858734 3.379350 5.925391 3.989221 3.241056 7.235627 4.437606 3.765043 1.078674 4.320308 3.159131 4.304520 5.599450 4.821130 2.583031 3.723675 5.665569 6.266394 3.328127 7.720841 8.001763 7.224364 5.236937 4.201992 0.000000 4.750852 8.005305 3.136479 2.102938 2.154052 5.109797 6.566665 4.483033 5.345671 6.940934 5.206735 6.222577 8.470478 5.961418 6.878897 3.143895 6.744340 1.079541 4.712981 7.157470 7.102255 5.192453 4.698161 6.664605 6.618374 6.648802 8.922058 8.902343 8.949634 6.197010 7.704668 4.173321 0.000000 C13H15Cl2N3 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 0 269.06519999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2647,.2619,2.5492;-4.5981,-1.064,-.3807;1.3121,1.9016,-.7717;1.7468,2.6926,.2438;-.0498,3.6182,-.7621;1.4539,-.4668,-.0176;2.1652,-1.8164,-.2575;1.9206,.6001,-1.0291;-.0568,-.6182,-.065;3.668,-1.8031,.0461;-.9063,-.3148,1.0046;-.6741,-1.0688,-1.2411;4.2966,-3.1906,-.1;-2.2923,-.447,.9259;-2.0505,-1.2137,-1.3586;.2386,2.4652,-1.352;-2.8465,-.8961,-.2635;.9017,3.7089,.2065;1.7417,-.1114,.9723;1.6839,-2.5655,.3805;2.002,-2.1409,-1.2922;1.6598,.3151,-2.0492;3.0001,.7332,-.9769;4.1842,-1.104,-.62;3.8244,-1.4334,1.0664;-.0548,-1.3095,-2.0975;3.8325,-3.9085,.5846;5.3686,-3.1661,.1184;4.1732,-3.5752,-1.1183;-2.9177,-.2013,1.7733;-2.4935,-1.564,-2.2821;-.2855,2.0096,-2.1775;.9763,4.5384,.8933; 0.3804524 0.2446279 0.1916742 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= 502 RedAO= T EigKep= 2.46D-06 NBF= 502 NBsUse= 499 1.00D-06 EigRej= 9.62D-07 NBFU= 499 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= 516 516 516 516 516 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1589.35049072601 -1589.35049073 1 1.584186734214e+03 -6.829986360353e+03 2.111622312012e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830600328 LenY= 2830329408 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 4.9679 249.57 0.0142 0.000 73 75 0.12092 73 76 -0.35850 74 75 0.57514 74 76 0.14238 -1589.16792218 2 Singlet-A 5.5086 225.07 0.1237 0.000 73 75 0.34154 74 75 -0.18488 74 76 0.58266 3 Singlet-A 5.6390 219.87 0.0002 0.000 74 77 0.53991 74 78 0.43916 4 Singlet-A 5.7877 214.22 0.0029 0.000 72 75 0.68779 73 75 0.12951 5 Singlet-A 5.8985 210.20 0.0315 0.000 72 76 0.65942 73 76 0.21719 6 Singlet-A 5.9627 207.93 0.0374 0.000 73 75 0.17639 74 77 -0.41792 74 78 0.50512 7 Singlet-A 5.9916 206.93 0.0004 0.000 73 77 0.52487 73 78 0.43953 8 Singlet-A 6.0722 204.18 0.3149 0.000 72 75 -0.11937 73 75 0.53741 74 76 -0.33676 74 77 0.10541 74 78 -0.13052 9 Singlet-A 6.1045 203.10 0.6484 0.000 70 75 0.12565 72 76 -0.20289 73 75 0.10051 73 76 0.52613 74 75 0.31999 74 78 -0.10376 10 Singlet-A 6.2746 197.60 0.0060 0.000 74 78 0.10330 74 79 0.67105 74 81 0.10913 PT22838S 2021-07-28T10:43:54.000 -101.56264 -101.56052 -14.40405 -14.34333 -14.31237 -10.25079 -10.24903 -10.24057 -10.22200 -10.21952 -10.20393 -10.19944 -10.19382 -10.19275 -10.19066 -10.16775 -10.16189 -10.15274 -9.47718 -9.47533 -7.24170 -7.23981 -7.23208 -7.23172 -7.23023 -7.22981 -1.08736 -0.91775 -0.91081 -0.88040 -0.85473 -0.83651 -0.81140 -0.76957 -0.75566 -0.73442 -0.69630 -0.64347 -0.63477 -0.62606 -0.60408 -0.59152 -0.57550 -0.54186 -0.52068 -0.50372 -0.48819 -0.47574 -0.46697 -0.45551 -0.44704 -0.44232 -0.43255 -0.42642 -0.41733 -0.41245 -0.39988 -0.39271 -0.38551 -0.37218 -0.36783 -0.35561 -0.34152 -0.33891 -0.33518 -0.32745 -0.32720 -0.32432 -0.31725 -0.29644 -0.29309 -0.27400 -0.26756 -0.25315 -0.03667 -0.03203 -0.01068 -0.00775 0.00436 0.01303 0.01599 0.01911 0.02399 0.03186 0.03363 0.03876 0.04105 0.04260 0.05058 0.05479 0.06104 0.06188 0.06498 0.06748 0.06963 0.07613 0.08075 0.08486 0.09023 0.09235 0.09520 0.10030 0.10527 0.11024 0.11476 0.11786 0.12254 0.12293 0.12496 0.12807 0.13057 0.13760 0.14163 0.14572 0.14913 0.15378 0.15878 0.16147 0.16217 0.16912 0.17536 0.17706 0.17825 0.17994 0.18706 0.19134 0.19398 0.19487 0.19553 0.19952 0.20676 0.20803 0.21238 0.21476 0.21565 0.22173 0.22586 0.22730 0.23029 0.23229 0.23576 0.23817 0.23932 0.24499 0.24740 0.25020 0.25477 0.25744 0.25872 0.26351 0.26725 0.26816 0.27387 0.27741 0.27760 0.28316 0.28453 0.28643 0.29340 0.29700 0.30220 0.31079 0.31304 0.31585 0.32049 0.32776 0.33110 0.33733 0.34227 0.35169 0.35808 0.36293 0.37388 0.38091 0.39302 0.40407 0.41771 0.42397 0.42790 0.43515 0.43666 0.44768 0.45225 0.46213 0.46813 0.47116 0.48041 0.48508 0.48936 0.49961 0.50788 0.51848 0.52700 0.54085 0.55255 0.55752 0.56258 0.57699 0.58546 0.59226 0.59412 0.60221 0.60283 0.61202 0.62059 0.62852 0.63867 0.64090 0.65182 0.65323 0.65665 0.66177 0.66518 0.67510 0.68154 0.68896 0.69174 0.69292 0.70054 0.70844 0.70865 0.71226 0.72827 0.73182 0.73339 0.73654 0.74621 0.75228 0.76503 0.76979 0.77556 0.78823 0.79514 0.80410 0.80765 0.81205 0.83602 0.83689 0.84872 0.85617 0.86139 0.86536 0.86981 0.87422 0.88187 0.88520 0.88896 0.89410 0.90559 0.90833 0.91219 0.93092 0.93801 0.94207 0.95641 0.96093 0.96523 0.97766 0.98728 0.99106 1.00132 1.00296 1.02504 1.02557 1.03374 1.04385 1.05975 1.06284 1.07440 1.08910 1.10678 1.11574 1.13257 1.13433 1.15232 1.16272 1.18160 1.20243 1.21316 1.21953 1.23765 1.25087 1.26026 1.27035 1.28458 1.28759 1.31271 1.32108 1.33065 1.33967 1.34977 1.35486 1.35629 1.41448 1.42988 1.45556 1.46908 1.48176 1.49067 1.49957 1.51475 1.53022 1.54492 1.54920 1.55597 1.56388 1.57274 1.58320 1.58998 1.60070 1.61740 1.62353 1.62520 1.63980 1.64975 1.65512 1.67163 1.68161 1.68609 1.69836 1.71067 1.71661 1.72665 1.74478 1.74806 1.75671 1.76754 1.78265 1.78482 1.79274 1.79862 1.81077 1.82181 1.84987 1.85776 1.86057 1.87209 1.88807 1.89603 1.91609 1.93722 1.95198 1.95602 1.96312 1.97618 1.99010 1.99485 2.01260 2.02244 2.03804 2.05100 2.07131 2.10756 2.12383 2.13129 2.14012 2.16600 2.17504 2.18403 2.21330 2.23375 2.24717 2.25581 2.26744 2.28108 2.29636 2.30244 2.31843 2.32450 2.33190 2.34014 2.36032 2.36589 2.38213 2.39484 2.40758 2.41881 2.43945 2.45674 2.46206 2.47098 2.48432 2.49483 2.52465 2.52824 2.54075 2.55377 2.56093 2.56288 2.57194 2.58715 2.60045 2.60932 2.61677 2.62509 2.64423 2.65276 2.66229 2.67806 2.68903 2.69807 2.71385 2.72326 2.73458 2.73672 2.74663 2.75733 2.77133 2.77619 2.78997 2.80603 2.81230 2.82601 2.83011 2.84156 2.85754 2.86643 2.87160 2.89810 2.90572 2.92850 2.93489 2.95040 2.95379 2.97645 2.97994 3.01543 3.04596 3.05356 3.07526 3.12078 3.13200 3.14128 3.16573 3.19403 3.21607 3.24368 3.26145 3.36294 3.36714 3.46606 3.51024 3.52753 3.54735 3.57758 3.63478 3.67397 3.69524 3.78981 3.79706 3.80674 3.81761 3.82894 3.84307 3.84937 3.86590 3.88419 3.94762 3.99009 4.03596 4.07795 4.13403 4.14746 4.17943 4.27515 4.34606 4.38364 4.46695 4.64071 4.81275 4.82474 5.08731 5.44499 9.77438 9.83069 23.51348 23.85054 23.88068 23.88936 23.90596 23.92999 23.94153 23.94439 23.95892 23.97826 24.04248 24.06946 24.15548 25.83927 25.97940 26.10206 26.29562 26.61061 26.74391 35.47721 35.53933 35.67557 215.76688 215.83554 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl Cl N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.219863 0.380833 0.196722 -0.244253 -0.239106 0.234296 -0.746179 -0.627362 0.639743 -0.120271 -0.453273 -0.504432 -0.665765 -0.131297 -0.767137 -0.164750 0.507900 -0.061928 0.180296 0.163655 0.159637 0.203950 0.201048 0.141362 0.152254 0.169520 0.146072 0.148422 0.142226 0.194991 0.181645 0.188274 0.173044 -0.00000 3.0040 -4.6719 -3.5096 6.5702 -127.3526 -138.0216 -114.9972 -2.6875 -4.5409 5.1996 -0.5621 -11.2312 11.7933 -2.6875 -4.5409 5.1996 30.1086 -43.5390 -18.5985 9.8192 -8.1543 0.6378 -5.9648 -3.5170 26.2222 -7.6772 -4583.4333 -2919.0470 -1023.8032 -47.2760 -44.8717 91.1902 150.2203 9.6438 23.4324 -1278.2074 -896.7645 -625.2418 -3.0530 1.8040 15.9774 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ13 PAULAPLA 2021-07-28T00:00:00.000 0 Electronic spectrum penconazole CONF14 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1589.3504907 RMSD=2.954e-09 PG=C01 [X(C13H15Cl2N3)] 0 0.0158885663 -0.051096474 2.5636886865 0 4.463616043 1.3275922095 -0.1635290086 0 -1.3005207209 -1.8791792239 -0.7722570525 0 -1.7652429375 -2.6463464428 0.2481855278 0 0.1203849239 -3.5397135591 -0.6134929231 0 -1.5733721368 0.5095240265 -0.1257360326 0 -2.3181726859 1.8199849841 -0.4615559042 0 -1.9399810595 -0.6133521194 -1.1176743383 0 -0.0690747251 0.7177155297 -0.0921578775 0 -3.8347609736 1.7599032872 -0.2448710455 0 0.7261913502 0.4895495809 1.0362883029 0 0.5998105673 1.1459053977 -1.2482368398 0 -4.5041010139 3.1151890039 -0.4839422163 0 2.1086273566 0.6724683702 1.032187093 0 1.9745757093 1.3396292621 -1.2919794812 0 -0.1745978831 -2.422611148 -1.266026801 0 2.7154923889 1.0961834094 -0.1407332671 0 -0.8827856004 -3.6295866304 0.3015021161 0 -1.9060544229 0.1819306243 0.8596901312 0 -1.903215905 2.611601879 0.171794943 0 -2.1059947672 2.1101031086 -1.4976299485 0 -1.6298950543 -0.3583630532 -2.1318736941 0 -3.0150681193 -0.7863065278 -1.1223415648 0 -4.284773819 1.0158077738 -0.9102474321 0 -4.0376227063 1.4244048528 0.7791283907 0 0.0238952189 1.3287744007 -2.1480759059 0 -4.1079319333 3.8767197744 0.1962102465 0 -5.5855093545 3.0574126416 -0.3268146384 0 -4.3347994138 3.4642665802 -1.5083441782 0 2.6913749749 0.4846184228 1.9237186737 0 2.45824889 1.6707090117 -2.2020765135 0 0.380371896 -1.9794621526 -2.0779164619 0 -0.9674739811 -4.4339847858 1.0164714364 Gaussian 16 28-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C13H15Cl2N3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0159,-.0511,2.5637;4.4636,1.3276,-.1635;-1.3005,-1.8792,-.7723;-1.7652,-2.6463,.2482;.1204,-3.5397,-.6135;-1.5734,.5095,-.1257;-2.3182,1.82,-.4616;-1.94,-.6134,-1.1177;-.0691,.7177,-.0922;-3.8348,1.7599,-.2449;.7262,.4895,1.0363;.5998,1.1459,-1.2482;-4.5041,3.1152,-.4839;2.1086,.6725,1.0322;1.9746,1.3396,-1.292;-.1746,-2.4226,-1.266;2.7155,1.0962,-.1407;-.8828,-3.6296,.3015;-1.9061,.1819,.8597;-1.9032,2.6116,.1718;-2.106,2.1101,-1.4976;-1.6299,-.3584,-2.1319;-3.0151,-.7863,-1.1223;-4.2848,1.0158,-.9102;-4.0376,1.4244,.7791;.0239,1.3288,-2.1481;-4.1079,3.8767,.1962;-5.5855,3.0574,-.3268;-4.3348,3.4643,-1.5083;2.6914,.4846,1.9237;2.4582,1.6707,-2.2021;.3804,-1.9795,-2.0779;-.9675,-4.434,1.0165; oldchk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/octanol/CONF14/op #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point penconazole CONF14 octanol 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 35 35 14 14 14 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 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 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 2 2 2 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 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 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 961 A 853 A 853 1243 961 74 74 1544.8695533776 33 33 33 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 -0.0368230293 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.396367 0.000000 4.025339 6.624138 0.000000 3.907596 7.400026 1.358608 0.000000 4.719730 6.538868 2.191245 2.257474 0.000000 3.173807 6.092281 2.489647 3.183732 4.416225 0.000000 4.254514 6.806168 3.849151 4.556049 5.890332 1.544283 0.000000 4.206423 6.758973 1.459637 2.455437 3.614263 1.542464 2.548460 0.000000 2.766191 4.574093 2.953448 3.782821 4.293412 1.519007 2.531777 2.514700 0.000000 5.098552 8.310028 4.465807 4.892959 6.623066 2.586797 1.533167 3.159797 3.910226 0.000000 1.769118 4.013754 3.604064 4.081935 4.395878 2.576566 3.644413 3.600614 1.399249 4.904840 0.000000 4.037890 4.017287 3.604019 4.713166 4.752660 2.527392 3.096430 3.092341 1.402595 4.587936 2.380300 0.000000 6.304262 9.149760 5.940519 6.421265 8.104960 3.937889 2.540932 4.569283 5.056761 1.530350 6.046573 5.523779 0.000000 2.692322 2.721194 4.624848 5.161014 4.940025 3.863218 4.810886 4.760931 2.451242 6.175537 1.394491 2.775068 7.210666 0.000000 4.542769 2.732923 4.621374 5.678587 5.263683 3.825851 4.398640 4.378159 2.450073 5.917893 2.775235 1.389036 6.766002 2.421740 0.000000 4.508557 6.065687 1.344183 2.207498 1.326926 3.443000 4.820965 2.532194 3.354215 5.650927 3.820047 3.651621 7.072728 4.480449 4.332906 0.000000 3.989738 1.763521 5.037853 5.851049 5.333819 4.328828 5.095547 5.054736 2.810589 6.584618 2.389708 2.388545 7.504446 1.386925 1.390536 4.690503 0.000000 4.327897 7.305743 2.095564 1.322246 1.360751 4.218018 5.686864 3.497055 4.440285 6.169221 4.482856 5.234989 7.695638 5.290570 5.949521 2.101301 5.956180 0.000000 2.579104 6.552268 2.697795 2.897053 4.486353 1.090440 2.144471 2.131571 2.137188 2.725796 2.656037 3.413497 4.142366 4.048216 4.585765 3.781567 4.816160 3.985764 0.000000 4.061290 6.503666 4.628346 5.260313 6.523061 2.148500 1.095436 3.473386 2.649632 2.151713 3.487727 3.229535 2.729138 4.538215 4.335645 5.513506 4.870999 6.325388 2.525175 0.000000 5.066308 6.749217 4.133924 5.078169 6.136684 2.174312 1.096648 2.754839 2.839567 2.163487 4.131369 2.883272 2.790820 5.121504 4.157761 4.932487 5.110376 6.138172 3.052013 1.754879 0.000000 4.985110 6.621760 2.066380 3.304220 3.935728 2.186552 2.829998 1.090767 2.784699 3.592947 4.038236 2.831117 4.800240 5.005042 4.071954 2.669963 4.996272 4.144924 3.052480 3.768592 2.592732 0.000000 4.828463 7.830620 2.063154 2.626815 4.203718 2.179653 2.777599 1.088920 3.464425 2.815144 4.503833 4.100810 4.224505 5.746501 5.426318 3.281221 6.111190 3.828603 2.468976 3.802208 3.058831 1.766634 0.000000 5.630472 8.785734 4.160019 4.593623 6.343994 2.867661 2.171531 2.862733 4.304677 1.094950 5.401455 4.897992 2.153426 6.690778 6.279334 5.370554 7.042893 5.884008 3.079990 3.064179 2.507903 3.229411 2.214668 0.000000 4.668267 8.553890 4.562038 4.692188 6.623511 2.779985 2.156917 3.485744 4.124066 1.096488 4.861482 5.068881 2.161412 6.197244 6.359497 5.822813 6.823374 5.976952 2.468566 2.516741 3.063494 4.177242 3.090057 1.755570 0.000000 4.909667 4.863080 3.733353 4.974401 5.105529 2.704125 2.927613 2.947947 2.146820 4.324036 3.367149 1.083896 5.144256 3.858875 2.130299 3.858796 3.365742 5.604270 3.753214 3.277378 2.360082 2.362566 3.842004 4.493862 5.007354 0.000000 6.167543 8.949799 6.476871 6.931182 8.575416 4.226778 2.804648 5.156263 5.135643 2.179469 5.962164 5.630863 1.095211 7.043557 6.756363 7.569070 7.375909 8.170514 4.352004 2.542025 3.161927 5.431074 4.967569 3.072513 2.521624 5.390705 0.000000 7.028051 10.198228 6.552060 6.888972 8.727055 4.757038 3.496408 5.233531 5.996691 2.180680 6.949067 6.539194 1.094290 8.169124 7.812631 7.758269 8.531569 8.199168 4.818151 3.742545 3.791467 5.529254 4.691930 2.490072 2.507145 6.145779 1.768631 0.000000 6.918650 9.153470 6.188787 6.857668 8.348962 4.274060 2.804677 4.744971 5.267403 2.179738 6.398259 5.458281 1.095407 7.467676 6.661014 7.212581 7.562063 8.094115 4.720182 3.076118 2.607958 4.724171 4.467445 2.520947 3.079266 4.895692 1.768359 1.767998 0.000000 2.802638 2.864969 5.365730 5.698403 5.407650 4.731697 5.706865 5.648457 3.426102 6.994254 2.156271 3.856584 8.030667 1.081532 3.403757 5.180759 2.153266 5.686202 4.728650 5.357570 6.112494 5.985969 6.592209 7.548522 6.890043 4.940401 7.792382 8.954942 8.368063 0.000000 5.625145 2.880087 5.364181 6.517564 5.927707 4.681187 5.085853 5.073193 3.427436 6.590947 3.857741 2.153839 7.315246 3.402820 1.082511 4.956142 2.155317 6.747114 5.535162 5.054000 4.639141 4.564535 6.095896 6.896816 7.151545 2.458844 7.330279 8.375058 7.060001 4.299226 0.000000 5.039439 5.592349 2.130775 3.234061 2.155577 3.717953 4.932602 2.858734 3.379350 5.925391 3.989221 3.241056 7.235627 4.437606 3.765043 1.078674 4.320308 3.159131 4.304520 5.599450 4.821130 2.583031 3.723675 5.665569 6.266394 3.328127 7.720841 8.001763 7.224364 5.236937 4.201992 0.000000 4.750852 8.005305 3.136479 2.102938 2.154052 5.109797 6.566665 4.483033 5.345671 6.940934 5.206735 6.222577 8.470478 5.961418 6.878897 3.143895 6.744340 1.079541 4.712981 7.157470 7.102255 5.192453 4.698161 6.664605 6.618374 6.648802 8.922058 8.902343 8.949634 6.197010 7.704668 4.173321 0.000000 C13H15Cl2N3 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 0 269.06519999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2647,.2619,2.5492;-4.5981,-1.064,-.3807;1.3121,1.9016,-.7717;1.7468,2.6926,.2438;-.0498,3.6182,-.7621;1.4539,-.4668,-.0176;2.1652,-1.8164,-.2575;1.9206,.6001,-1.0291;-.0568,-.6182,-.065;3.668,-1.8031,.0461;-.9063,-.3148,1.0046;-.6741,-1.0688,-1.2411;4.2966,-3.1906,-.1;-2.2923,-.447,.9259;-2.0505,-1.2137,-1.3586;.2386,2.4652,-1.352;-2.8465,-.8961,-.2635;.9017,3.7089,.2065;1.7417,-.1114,.9723;1.6839,-2.5655,.3805;2.002,-2.1409,-1.2922;1.6598,.3151,-2.0492;3.0001,.7332,-.9769;4.1842,-1.104,-.62;3.8244,-1.4334,1.0664;-.0548,-1.3095,-2.0975;3.8325,-3.9085,.5846;5.3686,-3.1661,.1184;4.1732,-3.5752,-1.1183;-2.9177,-.2013,1.7733;-2.4935,-1.564,-2.2821;-.2855,2.0096,-2.1775;.9763,4.5384,.8933; 0.3804524 0.2446279 0.1916742 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= 853 RedAO= T EigKep= 1.09D-06 NBF= 853 NBsUse= 850 1.00D-06 EigRej= 6.01D-07 NBFU= 850 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= 948 947 947 948 948 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1589.35452672080 -1589.40520908280 -0.050682362003 -1589.40511302955 0.000096053252 -1589.40553351552 -0.000420485971 -1589.40556563266 -0.000032117136 -1589.40556828446 -0.000002651801 -1589.40556871835 -0.000000433889 -1589.40556873423 -0.000000015885 -1589.40556873972 -0.000000005492 -1589.40556873972 0.000000000005 -1589.40556873992 -0.000000000197 -1589.40556873964 0.000000000276 -1589.40556874 12 1.583954976101e+03 -6.830110124468e+03 2.111922756226e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2829283964 LenY= 2828359482 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. PT21487.300S 2021-07-28T11:06:21.000 -101.56054 -101.55839 -14.40255 -14.34188 -14.31103 -10.24862 -10.24685 -10.23814 -10.21998 -10.21753 -10.20221 -10.19734 -10.19196 -10.19097 -10.18901 -10.16663 -10.16093 -10.15164 -9.47525 -9.47335 -7.23905 -7.23711 -7.23053 -7.23016 -7.22864 -7.22819 -1.08307 -0.91470 -0.90763 -0.87712 -0.85192 -0.83391 -0.80965 -0.76819 -0.75362 -0.73227 -0.69485 -0.64188 -0.63237 -0.62409 -0.60218 -0.59011 -0.57435 -0.54011 -0.51882 -0.50157 -0.48688 -0.47409 -0.46556 -0.45387 -0.44556 -0.44027 -0.43171 -0.42471 -0.41620 -0.41154 -0.39877 -0.39148 -0.38404 -0.37147 -0.36713 -0.35473 -0.34070 -0.33811 -0.33454 -0.32691 -0.32657 -0.32374 -0.31620 -0.29559 -0.29219 -0.27288 -0.26688 -0.25233 -0.03723 -0.03301 -0.01164 -0.00795 0.00293 0.01206 0.01467 0.01812 0.02197 0.03125 0.03222 0.03604 0.03937 0.04118 0.04810 0.05327 0.05933 0.06032 0.06264 0.06548 0.06783 0.07402 0.07897 0.08358 0.08850 0.09011 0.09278 0.09769 0.10268 0.10758 0.11117 0.11422 0.12046 0.12061 0.12238 0.12530 0.12719 0.13408 0.13861 0.14086 0.14586 0.14829 0.15240 0.15694 0.15824 0.16524 0.17027 0.17210 0.17329 0.17460 0.18090 0.18558 0.18615 0.18840 0.18930 0.19083 0.19684 0.20120 0.20483 0.20755 0.20946 0.21622 0.21738 0.22040 0.22161 0.22478 0.22697 0.22896 0.23168 0.23506 0.23747 0.24062 0.24499 0.24754 0.24965 0.25237 0.25512 0.25791 0.26017 0.26536 0.26735 0.27093 0.27266 0.27678 0.27896 0.28113 0.28909 0.29397 0.29778 0.29884 0.30286 0.30401 0.30846 0.31178 0.31537 0.31901 0.32292 0.32638 0.33294 0.34253 0.34560 0.34972 0.35457 0.35982 0.36214 0.36915 0.37506 0.37705 0.38309 0.38490 0.39189 0.39844 0.40175 0.40544 0.40994 0.41500 0.41829 0.42383 0.42675 0.42903 0.43362 0.43861 0.44416 0.44815 0.45404 0.45694 0.46062 0.46588 0.47401 0.47922 0.48494 0.49065 0.49128 0.49758 0.50526 0.50841 0.51459 0.51958 0.53038 0.53282 0.53660 0.54281 0.54394 0.54684 0.55229 0.55685 0.56065 0.56671 0.56794 0.57119 0.58027 0.58204 0.58688 0.59302 0.59658 0.59891 0.60247 0.60562 0.60660 0.61124 0.61443 0.62001 0.62240 0.62558 0.63102 0.63448 0.63865 0.64378 0.64686 0.64929 0.65480 0.66105 0.66173 0.66863 0.67422 0.68323 0.68565 0.68622 0.69421 0.69753 0.70317 0.70662 0.71091 0.71715 0.72036 0.72707 0.73216 0.74311 0.74444 0.75173 0.75628 0.76446 0.76971 0.77292 0.77720 0.77819 0.79072 0.79825 0.80286 0.80708 0.80855 0.81936 0.82516 0.83549 0.84664 0.86090 0.86569 0.87309 0.87391 0.88158 0.88756 0.89149 0.89924 0.90659 0.91318 0.92130 0.92891 0.93517 0.94658 0.95206 0.96109 0.96880 0.97882 0.98604 0.99101 1.00472 1.00838 1.01222 1.01904 1.02541 1.03210 1.03654 1.04223 1.05174 1.06182 1.06478 1.07256 1.07977 1.08517 1.09026 1.09432 1.10112 1.10444 1.11019 1.11910 1.12136 1.12621 1.13460 1.13858 1.14199 1.14287 1.15188 1.15841 1.15906 1.16589 1.17207 1.17365 1.18360 1.18496 1.19044 1.19963 1.20371 1.20561 1.20698 1.21364 1.22015 1.23196 1.23433 1.23990 1.24423 1.25035 1.25743 1.26019 1.27078 1.27588 1.27920 1.28254 1.28509 1.29671 1.29959 1.30367 1.30992 1.31253 1.31912 1.32101 1.32586 1.33657 1.34070 1.34260 1.35018 1.35797 1.36084 1.37153 1.37838 1.38529 1.39142 1.39462 1.39619 1.40772 1.41552 1.42311 1.42521 1.43162 1.44409 1.44433 1.45977 1.46656 1.47120 1.48309 1.48741 1.49703 1.50170 1.50652 1.51602 1.52411 1.53164 1.53583 1.54196 1.55279 1.55573 1.56253 1.56731 1.56939 1.57769 1.58015 1.60410 1.62641 1.63347 1.64357 1.64735 1.65882 1.66613 1.67071 1.68584 1.69270 1.69922 1.70949 1.71342 1.72858 1.73883 1.74521 1.74847 1.76869 1.77660 1.77913 1.78684 1.79993 1.81795 1.82159 1.83005 1.84462 1.85074 1.87189 1.88484 1.89060 1.90368 1.91041 1.91821 1.93865 1.94294 1.94878 1.95430 1.96505 1.97670 1.98530 1.98990 1.99669 2.01473 2.01911 2.03068 2.04600 2.05052 2.06071 2.06707 2.07190 2.08419 2.09524 2.11346 2.11841 2.12581 2.13513 2.15013 2.15190 2.16605 2.17145 2.18787 2.19054 2.20204 2.20652 2.20880 2.21324 2.23044 2.23460 2.24801 2.24847 2.27582 2.28593 2.29033 2.30003 2.31119 2.31781 2.33990 2.34524 2.35293 2.35356 2.36339 2.38717 2.39669 2.40350 2.41691 2.42656 2.43566 2.43771 2.44859 2.47801 2.49690 2.50733 2.52223 2.54011 2.55541 2.57097 2.57746 2.59979 2.61487 2.64094 2.64922 2.67911 2.69095 2.69666 2.70331 2.72703 2.75073 2.75439 2.76851 2.77606 2.78712 2.79641 2.80463 2.81761 2.82791 2.83423 2.84232 2.84728 2.85211 2.86162 2.87166 2.87603 2.88358 2.89215 2.89345 2.90140 2.90504 2.92308 2.93095 2.93465 2.94481 2.95965 2.96246 2.98128 2.99186 3.00299 3.01658 3.02315 3.03003 3.04568 3.05785 3.07320 3.07952 3.09471 3.11014 3.11684 3.12438 3.13484 3.14870 3.15340 3.15534 3.16676 3.17172 3.18705 3.19590 3.20990 3.21156 3.22730 3.23748 3.24306 3.25374 3.26329 3.26826 3.28450 3.29357 3.29967 3.30644 3.31000 3.31859 3.33146 3.33739 3.34352 3.35325 3.35513 3.36424 3.37139 3.38568 3.39364 3.41060 3.41306 3.42996 3.43178 3.44063 3.45395 3.46204 3.47931 3.49329 3.51516 3.52424 3.53670 3.54560 3.56671 3.57385 3.58555 3.60258 3.61895 3.62466 3.63173 3.64008 3.65604 3.66104 3.66394 3.66752 3.67601 3.69582 3.72407 3.73537 3.74641 3.75610 3.77166 3.78999 3.81119 3.82696 3.83490 3.84856 3.86515 3.87642 3.88431 3.89443 3.89943 3.90854 3.93021 3.94188 3.97190 3.98667 4.00586 4.01744 4.03699 4.04909 4.05918 4.06411 4.09432 4.10455 4.11563 4.13372 4.13994 4.16342 4.17759 4.18169 4.19486 4.19823 4.21024 4.22753 4.24434 4.25700 4.26483 4.27028 4.29107 4.30171 4.31309 4.31765 4.32786 4.34448 4.35136 4.36524 4.37489 4.37903 4.39185 4.40559 4.41282 4.42075 4.43639 4.44185 4.44993 4.45960 4.47800 4.49718 4.50828 4.51121 4.52173 4.54370 4.54615 4.56704 4.58137 4.58801 4.60546 4.62896 4.63216 4.65578 4.65904 4.66473 4.67568 4.69942 4.72407 4.72842 4.75885 4.77578 4.79343 4.80446 4.82264 4.83748 4.87762 4.88798 4.90016 4.90746 4.93138 4.94432 4.95693 4.96567 4.98126 5.02105 5.05036 5.10061 5.11535 5.13156 5.15354 5.17019 5.20322 5.21794 5.24494 5.24929 5.26375 5.26950 5.27925 5.28925 5.30002 5.35716 5.38191 5.45027 5.45641 5.46661 5.50660 5.54127 5.57301 5.60285 5.70377 5.73813 5.75941 5.79493 5.80379 5.81708 5.83856 5.86217 5.87726 5.88428 5.89917 5.92434 5.98757 6.07886 6.13269 6.17574 6.22874 6.41190 6.55065 6.68884 7.09955 7.12212 7.15673 7.17251 7.17781 7.19276 7.19778 7.21155 7.25573 7.26508 7.27647 7.29112 7.30254 7.31117 7.34264 7.35346 7.36783 7.38224 7.38993 7.39978 7.42110 7.43064 7.43667 7.45738 7.46453 7.51310 7.53611 7.57020 7.61934 7.62066 7.63285 7.65413 7.69119 7.70855 7.78391 7.80677 7.83195 7.84918 7.85659 7.89775 7.92671 7.93655 7.94748 7.96267 7.97696 7.99229 8.00893 8.02619 8.08823 8.10987 8.13624 8.17465 8.24236 8.26737 8.28967 8.32506 8.35597 8.36406 8.42822 8.43782 8.53389 8.58887 8.77989 8.86517 9.34500 10.03056 10.10019 10.18406 10.44924 10.49320 10.53892 10.55129 10.57753 10.66579 10.71490 10.79671 10.90830 10.98467 11.09131 11.27626 11.49352 12.29628 24.03504 24.27523 24.42016 24.46661 24.52367 24.54327 24.92283 24.95439 24.98844 25.14703 25.33786 25.39696 25.76885 26.04032 26.26454 27.03988 27.24752 28.13202 28.45640 36.18289 36.22154 36.32918 216.04155 216.12999 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl Cl N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.565049 -0.386337 -0.203359 -0.694267 -0.929449 -0.062886 -0.354682 0.135077 1.412172 -0.108230 0.563984 -0.617039 -0.635410 -1.316615 -0.839921 0.335397 1.266968 0.495666 0.143200 0.146111 0.173464 0.180441 0.163377 0.152559 0.152295 0.164118 0.158472 0.147304 0.154737 0.166302 0.167897 0.236350 0.197354 -0.00000 2.9971 -4.6118 -3.4556 6.4956 -127.1791 -137.4292 -114.8488 -2.6313 -4.4961 4.9960 -0.6934 -10.9435 11.6369 -2.6313 -4.4961 4.9960 30.5411 -42.4414 -18.2663 8.8863 -7.2972 0.8221 -5.9940 -3.3479 25.9659 -7.4967 -4584.0363 -2910.5200 -1023.5822 -44.9452 -44.8299 92.7661 147.5889 8.7018 21.6822 -1276.2018 -895.0280 -623.9760 -3.7371 1.7497 15.9402 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ13 PAULAPLA 2021-07-28T00:00:00.000 0 Single Point penconazole CONF14 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1589.4055687 RMSD=4.297e-09 Dipole=-1.1623086,1.7127682,-1.4987969 Quadrupole=-0.761401,-8.5301864,9.2915874,-1.3412045,2.9734396,-2.9961655 PG=C01 [X(C13H15Cl2N3)] 0 0.0158885663 -0.051096474 2.5636886865 0 4.463616043 1.3275922095 -0.1635290086 0 -1.3005207209 -1.8791792239 -0.7722570525 0 -1.7652429375 -2.6463464428 0.2481855278 0 0.1203849239 -3.5397135591 -0.6134929231 0 -1.5733721368 0.5095240265 -0.1257360326 0 -2.3181726859 1.8199849841 -0.4615559042 0 -1.9399810595 -0.6133521194 -1.1176743383 0 -0.0690747251 0.7177155297 -0.0921578775 0 -3.8347609736 1.7599032872 -0.2448710455 0 0.7261913502 0.4895495809 1.0362883029 0 0.5998105673 1.1459053977 -1.2482368398 0 -4.5041010139 3.1151890039 -0.4839422163 0 2.1086273566 0.6724683702 1.032187093 0 1.9745757093 1.3396292621 -1.2919794812 0 -0.1745978831 -2.422611148 -1.266026801 0 2.7154923889 1.0961834094 -0.1407332671 0 -0.8827856004 -3.6295866304 0.3015021161 0 -1.9060544229 0.1819306243 0.8596901312 0 -1.903215905 2.611601879 0.171794943 0 -2.1059947672 2.1101031086 -1.4976299485 0 -1.6298950543 -0.3583630532 -2.1318736941 0 -3.0150681193 -0.7863065278 -1.1223415648 0 -4.284773819 1.0158077738 -0.9102474321 0 -4.0376227063 1.4244048528 0.7791283907 0 0.0238952189 1.3287744007 -2.1480759059 0 -4.1079319333 3.8767197744 0.1962102465 0 -5.5855093545 3.0574126416 -0.3268146384 0 -4.3347994138 3.4642665802 -1.5083441782 0 2.6913749749 0.4846184228 1.9237186737 0 2.45824889 1.6707090117 -2.2020765135 0 0.380371896 -1.9794621526 -2.0779164619 0 -0.9674739811 -4.4339847858 1.0164714364