Gaussian 16 GINC-GARGANTA DAVIDVAR Optimization Simazine/ CONF3 octanol EM64L-G16RevC.01 12-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 53 53 366 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(C7H12ClN5)] C1[X(C7H12ClN5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 189.56139999999994 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;1;2;3;4;5;6;14;15;16;17;18;19;20;21;22;23;24;25/rA:25nCl0N0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.5732,.0143,-.1788;-.6865,2.2806,.3908;-.6699,-2.3031,.3096;-.7514,-.0113,.3202;1.2994,-1.1781,.0738;1.2901,1.179,.1142;-2.1193,2.4372,.5202;-2.1012,-2.4722,.4415;-.0506,1.1171,.2714;-.0419,-1.1318,.232;-2.8487,2.4584,-.8122;-2.8426,-2.4288,-.8835;1.8504,.0038,.0242;-2.508,1.6388,1.152;-2.2896,3.3727,1.0536;-2.2624,-3.4347,.9278;-2.4884,-1.7091,1.1166;-.1204,3.1096,.2992;-.0982,-3.1249,.192;-2.7236,1.519,-1.3517;-3.9171,2.6115,-.6529;-2.488,3.2674,-1.4491;-3.908,-2.6001,-.7228;-2.7313,-1.4607,-1.3731;-2.481,-3.1993,-1.5662; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/davidvar/opt-b3lyp-pople.com-4923101/Gau-28402.inp" -scrdir="/temporal/davidvar/opt-b3lyp-pople.com-4923101/" chk=/home/davidvar/Almacen/Triazines/Simazine/gaussian/octanol/CONF3/opt-b3lyp- #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 Simazine/ CONF3 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 35 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 3 2 2 2 2 2 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 11 11 11 12 12 12 13 7 9 18 8 10 19 9 10 10 13 9 13 11 14 15 12 16 17 20 21 22 23 24 25 1.7348 1.4471 1.3313 1.0081 1.4472 1.3314 1.008 1.3292 1.3292 1.3514 1.305 1.3513 1.305 1.5191 1.0898 1.0903 1.5189 1.0903 1.09 1.0905 1.091 1.091 1.091 1.0906 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 8 8 10 9 10 9 2 2 2 11 11 14 3 3 3 12 12 16 2 2 4 3 3 4 7 7 7 20 20 21 8 8 8 23 23 24 1 1 5 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 9 18 18 10 19 19 10 13 13 11 14 15 14 15 15 12 16 17 16 17 17 4 6 6 4 5 5 20 21 22 21 22 22 23 24 25 24 25 25 5 6 6 125.1388 118.3701 116.2505 125.0758 118.4415 116.2917 115.5755 113.1081 113.124 113.4847 109.0068 106.9291 110.3302 110.0066 106.8178 113.57 106.8599 109.021 110.0072 110.3002 106.8109 119.1244 116.3816 124.4928 119.0766 116.4154 124.5068 111.5195 110.13 111.3234 107.7874 108.1815 107.7507 110.098 111.5431 111.3422 107.7635 107.7525 108.1919 115.4177 115.4048 129.1759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 18 18 18 7 7 18 18 10 10 10 19 19 19 8 8 19 19 10 10 9 9 13 13 10 10 13 13 9 9 2 2 2 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 10 10 10 10 9 9 10 10 10 10 13 13 9 9 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 14 15 11 14 15 4 6 4 6 12 16 17 12 16 17 4 5 4 5 2 6 3 5 3 4 1 6 2 4 1 5 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 -84.9148 38.474 153.6069 89.2226 -147.3886 -32.2556 -2.6432 177.7376 -176.892 3.4889 84.22 -154.2961 -39.2003 -90.5587 30.9252 146.0209 2.1864 -178.1934 177.0659 -3.3139 -178.1545 1.4315 178.2056 -1.3816 -179.1047 0.4925 -179.9755 0.5142 179.0114 -0.5849 -179.9818 -0.4713 62.2551 -178.1233 -58.6739 -60.4059 59.2157 178.665 -178.0042 -58.3826 61.0667 177.8142 -62.6002 58.3715 58.1046 177.6902 -61.3381 -59.4674 60.1182 -178.9101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 379 A 366 A 581 379 904.7787986864 25 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= 366 RedAO= T EigKep= 2.09D-05 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Berny optimization. local minimum Step number 14 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00312 0.00507 0.00514 0.01075 0.01681 0.02474 0.02547 0.02575 0.02587 0.02600 0.02875 0.04255 0.04307 0.04896 0.05460 0.05474 0.05642 0.05646 0.05759 0.05760 0.07445 0.09710 0.09711 0.12952 0.12983 0.15391 0.15741 0.15925 0.15991 0.16000 0.16000 0.16005 0.16066 0.16429 0.21614 0.21987 0.22024 0.22317 0.24987 0.24999 0.25000 0.25063 0.25862 0.28356 0.30461 0.31160 0.34696 0.34698 0.34703 0.34731 0.34750 0.34769 0.34779 0.34790 0.34824 0.36387 0.38616 0.38980 0.46305 0.46598 0.50995 0.52297 0.56105 0.59052 0.59187 0.60704 0.64207 0.65305 -9.65019845e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 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 3.35267 2.76279 2.53447 1.90934 2.76278 2.53448 1.90935 2.53182 2.53182 2.58299 2.48052 2.58299 2.48051 2.88712 2.06220 2.06332 2.88712 2.06333 2.06218 2.06480 2.06793 2.06720 2.06793 2.06481 2.06720 2.18077 2.07117 2.02443 2.18078 2.07111 2.02438 2.01543 1.97082 1.97081 1.97619 1.89267 1.86070 1.92654 1.92687 1.87711 1.97617 1.86075 1.89263 1.92689 1.92655 1.87711 2.08004 2.02932 2.17382 2.08006 2.02930 2.17381 1.93481 1.91895 1.93548 1.88942 1.89426 1.88968 1.91896 1.93481 1.93549 1.88941 1.88967 1.89424 2.01081 2.01081 2.26156 -1.40973 0.73464 2.75125 1.60137 -2.53745 -0.52084 -0.06110 3.08373 -3.07533 0.06950 1.41035 -2.75059 -0.73398 -1.59980 0.52245 2.53905 0.06156 -3.08328 3.07487 -0.06998 -3.12170 0.01637 3.12165 -0.01641 -3.13064 0.00751 -3.13659 0.00297 3.13071 -0.00745 3.13656 -0.00300 1.07662 -3.11806 -1.02881 -1.04889 1.03962 3.12887 -3.12194 -1.03344 1.05582 3.11810 -1.07657 1.02885 1.03342 3.12194 -1.05583 -1.03964 1.04887 -3.12890 0.00002 -0.00002 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00002 -0.00003 -0.00013 -0.00013 -0.00013 -0.00005 -0.00004 0.00005 0.00005 0.00002 0.00002 0.00002 0.00012 0.00012 0.00012 0.00005 0.00004 -0.00005 -0.00005 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00014 -0.00004 -0.00002 0.00000 -0.00004 -0.00002 0.00000 -0.00003 -0.00003 0.00003 -0.00004 0.00003 -0.00004 -0.00003 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00004 0.00000 0.00002 -0.00003 0.00001 0.00004 -0.00000 -0.00000 0.00003 0.00003 0.00002 -0.00000 -0.00001 -0.00007 0.00004 0.00001 0.00003 -0.00001 -0.00000 -0.00006 0.00003 0.00000 -0.00003 0.00003 0.00001 -0.00003 0.00004 0.00002 0.00003 -0.00003 -0.00003 -0.00003 0.00002 0.00004 0.00003 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 0.00003 -0.00003 0.00001 -0.00004 -0.00013 -0.00009 -0.00015 -0.00006 -0.00014 0.00004 -0.00004 -0.00008 -0.00007 -0.00013 -0.00010 -0.00009 -0.00014 0.00001 0.00005 0.00002 0.00006 -0.00002 0.00007 -0.00002 -0.00006 -0.00002 0.00003 0.00001 0.00000 0.00004 -0.00005 0.00000 0.00001 -0.00006 -0.00006 -0.00006 -0.00012 -0.00012 -0.00012 -0.00003 -0.00003 -0.00003 0.00006 0.00005 0.00006 0.00003 0.00003 0.00004 0.00012 0.00012 0.00013 0.00013 -0.00004 -0.00002 0.00000 -0.00004 -0.00002 0.00000 -0.00003 -0.00003 0.00003 -0.00003 0.00003 -0.00003 -0.00003 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00004 -0.00000 0.00002 -0.00003 0.00000 0.00004 -0.00000 -0.00000 0.00003 0.00002 0.00002 0.00000 -0.00001 -0.00007 0.00004 0.00001 0.00003 -0.00001 -0.00000 -0.00007 0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00004 0.00002 0.00003 -0.00003 -0.00004 -0.00003 0.00002 0.00004 0.00003 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 0.00002 -0.00005 -0.00001 -0.00007 -0.00026 -0.00022 -0.00027 -0.00011 -0.00019 0.00009 0.00002 -0.00006 -0.00005 -0.00011 0.00002 0.00003 -0.00003 0.00006 0.00009 -0.00003 0.00001 -0.00000 0.00008 -0.00003 -0.00007 -0.00001 0.00003 0.00002 0.00000 0.00003 -0.00005 -0.00000 0.00001 -0.00006 -0.00006 -0.00006 -0.00011 -0.00011 -0.00011 -0.00002 -0.00002 -0.00002 0.00005 0.00005 0.00005 0.00002 0.00002 0.00003 0.00011 0.00011 0.00012 3.35280 2.76275 2.53445 1.90934 2.76274 2.53447 1.90935 2.53180 2.53179 2.58302 2.48048 2.58302 2.48048 2.88709 2.06221 2.06333 2.88709 2.06334 2.06219 2.06481 2.06794 2.06721 2.06794 2.06482 2.06721 2.18079 2.07113 2.02443 2.18080 2.07107 2.02439 2.01547 1.97082 1.97081 1.97622 1.89269 1.86072 1.92654 1.92686 1.87704 1.97620 1.86076 1.89265 1.92687 1.92655 1.87704 2.08007 2.02933 2.17379 2.08009 2.02931 2.17378 1.93485 1.91897 1.93551 1.88939 1.89422 1.88965 1.91898 1.93485 1.93552 1.88938 1.88964 1.89421 2.01080 2.01080 2.26158 -1.40978 0.73463 2.75118 1.60111 -2.53766 -0.52112 -0.06121 3.08355 -3.07523 0.06952 1.41029 -2.75064 -0.73409 -1.59978 0.52248 2.53903 0.06161 -3.08319 3.07484 -0.06997 -3.12170 0.01645 3.12162 -0.01647 -3.13064 0.00754 -3.13657 0.00298 3.13074 -0.00750 3.13655 -0.00299 1.07656 -3.11812 -1.02887 -1.04900 1.03951 3.12876 -3.12196 -1.03346 1.05579 3.11816 -1.07652 1.02890 1.03345 3.12196 -1.05581 -1.03953 1.04898 -3.12878 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.000547 0.000131 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.515294e-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 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 11 11 11 12 12 12 13 7 9 18 8 10 19 9 10 10 13 9 13 11 14 15 12 16 17 20 21 22 23 24 25 1.7742 1.462 1.3412 1.0104 1.462 1.3412 1.0104 1.3398 1.3398 1.3669 1.3126 1.3669 1.3126 1.5278 1.0913 1.0919 1.5278 1.0919 1.0913 1.0926 1.0943 1.0939 1.0943 1.0927 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 9 8 8 10 9 10 9 2 2 2 11 11 14 3 3 3 12 12 16 2 2 4 3 3 4 7 7 7 20 20 21 8 8 8 23 23 24 1 1 5 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 9 18 18 10 19 19 10 13 13 11 14 15 14 15 15 12 16 17 16 17 17 4 6 6 4 5 5 20 21 22 21 22 22 23 24 25 24 25 25 5 6 6 124.9489 118.6692 115.9915 124.9496 118.6657 115.9887 115.4758 112.9196 112.9193 113.2275 108.4419 106.6103 110.3825 110.4017 107.5504 113.2259 106.6131 108.4394 110.4025 110.3831 107.5503 119.1774 116.2717 124.5506 119.1788 116.2706 124.5503 110.8563 109.9475 110.8947 108.2557 108.5329 108.2704 109.9485 110.8565 110.8952 108.2555 108.27 108.5318 115.2111 115.2112 129.5776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 18 18 18 7 7 18 18 10 10 10 19 19 19 8 8 19 19 10 10 9 9 13 13 10 10 13 13 9 9 2 2 2 14 14 14 15 15 15 3 3 3 16 16 16 17 17 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 10 10 10 10 9 9 10 10 10 10 13 13 9 9 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 11 14 15 11 14 15 4 6 4 6 12 16 17 12 16 17 4 5 4 5 2 6 3 5 3 4 1 6 2 4 1 5 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 -80.7715 42.0919 157.6348 91.7516 -145.385 -29.842 -3.5006 176.6849 -176.2032 3.9822 80.8074 -157.597 -42.0539 -91.6617 29.934 145.4771 3.5271 -176.6591 176.1768 -4.0093 -178.86 0.9381 178.8573 -0.94 -179.3722 0.4304 -179.7131 0.1704 179.3765 -0.4269 179.7115 -0.172 61.6857 -178.6517 -58.9464 -60.0968 59.5658 179.2711 -178.8741 -59.2115 60.4938 178.6542 -61.6827 58.9485 59.2109 178.874 -60.4948 -59.5672 60.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0196627115 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 0 189.56139999999994 AuxInfo=1/0/N:7;8;9;10;11;12;13;1;2;3;4;5;6;14;15;16;17;18;19;20;21;22;23;24;25/rA:25nCl0N0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.5732,.0143,-.1788;-.6865,2.2806,.3909;-.6699,-2.3031,.3096;-.7514,-.0113,.3202;1.2994,-1.1781,.0738;1.2901,1.179,.1142;-2.1193,2.4372,.5202;-2.1012,-2.4722,.4415;-.0506,1.1171,.2714;-.0419,-1.1318,.232;-2.8487,2.4584,-.8122;-2.8425,-2.4288,-.8835;1.8504,.0038,.0242;-2.508,1.6388,1.152;-2.2896,3.3727,1.0536;-2.2624,-3.4347,.9278;-2.4884,-1.7091,1.1166;-.1204,3.1096,.2992;-.0982,-3.1249,.192;-2.7236,1.519,-1.3517;-3.9171,2.6115,-.6529;-2.488,3.2674,-1.4491;-3.908,-2.6001,-.7228;-2.7313,-1.4607,-1.3731;-2.481,-3.1993,-1.5662; 0.000000 4.858643 0.000000 4.859372 4.584439 0.000000 4.353451 2.293887 2.293281 0.000000 2.579945 4.000846 2.280224 2.372319 0.000000 2.579749 2.279737 4.000608 2.372144 2.357434 0.000000 6.226115 1.447116 4.961394 2.811797 4.995696 3.656798 0.000000 6.226311 4.959150 1.447241 2.809418 3.657029 4.993943 4.910090 0.000000 3.814557 1.331348 3.476020 1.329218 2.670044 1.351272 2.466656 4.137297 0.000000 3.814636 3.476338 1.331354 1.329164 1.351350 2.669762 4.139590 2.466071 2.249201 0.000000 6.900486 2.480728 5.355126 3.432255 5.587106 4.430011 1.519131 5.142131 3.286810 4.675246 0.000000 6.901290 5.333933 2.481860 3.415580 4.431287 5.575871 5.115805 1.518917 4.658586 3.281838 4.887720 0.000000 1.734842 3.428391 3.428604 2.618617 1.304991 1.304968 4.682481 4.681868 2.216734 2.216615 5.367103 5.363306 0.000000 6.433655 2.075815 4.430210 2.549561 4.857318 3.964120 1.089788 4.191778 2.662086 3.821541 2.155402 4.560780 4.789625 0.000000 6.868085 2.049807 5.949099 3.788841 5.877957 4.302221 1.090282 5.879950 3.273060 5.100735 2.151696 6.141341 5.435816 1.750400 0.000000 6.868395 5.952802 2.049035 3.791003 4.302058 5.879468 5.887725 1.090295 5.103089 3.273865 6.172462 2.151525 5.436426 5.084365 6.808619 0.000000 6.433649 4.437478 2.076265 2.556155 3.964416 4.860361 4.205211 1.090004 3.826854 2.664820 4.606330 2.154999 4.790870 3.348169 5.086129 1.750505 0.000000 4.842802 1.008059 5.440551 3.184131 4.522278 2.398157 2.120530 5.924595 1.993957 4.242637 3.017105 6.283543 3.688555 2.931076 2.311618 6.914548 5.431000 0.000000 4.844770 5.441037 1.007980 3.183963 2.399444 4.522931 5.926998 2.121335 4.242984 1.994332 6.304485 3.028596 3.689737 5.424161 6.911112 2.306735 2.927845 6.235473 0.000000 6.579554 2.786803 4.646072 3.004443 5.048849 4.286541 2.170787 4.419586 3.152995 4.089789 1.090504 3.977236 5.010997 2.515804 3.067601 5.472417 4.070461 3.468745 5.553481 0.000000 7.942029 3.411095 5.968611 4.224666 6.488531 5.454871 2.153762 5.508182 4.247118 5.460104 1.090962 5.158776 6.365700 2.487877 2.478012 6.464775 4.882700 3.945804 6.942926 1.762461 0.000000 6.995387 2.757635 6.117912 4.110476 6.035391 4.591244 2.168714 6.055338 3.677674 5.306812 1.090980 5.735169 5.625202 3.068920 2.512746 7.114623 5.598976 2.947358 7.018929 1.766887 1.762433 0.000000 7.943530 5.953052 3.411597 4.213495 5.456479 6.480887 5.488026 2.153211 5.448435 4.244325 5.168954 1.091017 6.363711 4.841782 6.438111 2.475627 2.488480 6.927531 3.953010 4.331849 5.212101 6.080371 0.000000 6.584034 4.614070 2.791151 2.981276 4.291845 5.035035 4.376347 2.170937 4.066413 3.149227 3.960731 1.090567 5.008889 4.004074 5.426385 3.067646 2.513854 5.522752 3.485991 2.979741 4.302039 4.734918 1.762288 0.000000 6.993296 6.089254 2.757163 4.088194 4.589810 6.017819 6.021087 2.168795 5.283453 3.668466 5.719497 1.091028 5.616953 5.549431 7.077501 2.514587 3.068919 6.989567 2.962166 4.729338 6.054886 6.467700 1.762537 1.767093 0.000000 C7H12ClN5 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 0 189.56139999999994 AuxInfo=1/0/N:7;8;9;10;11;12;13;1;2;3;4;5;6;14;15;16;17;18;19;20;21;22;23;24;25/rA:25nCl0N0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6874,-.0082,.2977;-.5536,-2.2876,-.354;-.5422,2.2968,-.343;-.6219,.005,-.3205;1.4206,1.1777,-.0358;1.414,-1.1797,-.04;-1.9822,-2.4477,-.5203;-1.9694,2.4624,-.5168;.0781,-1.1217,-.2351;.0842,1.1275,-.2301;-2.748,-2.4491,.7917;-2.7469,2.4386,.7878;1.9708,-.0027,.0472;-2.3538,-1.6595,-1.1748;-2.137,-3.3915,-1.0437;-2.1178,3.417,-1.0222;-2.3373,1.6885,-1.1906;.0103,-3.1145,-.234;.0255,3.121,-.2224;-2.6384,-1.5014,1.3199;-3.8114,-2.6059,.6055;-2.4044,-3.2478,1.4507;-3.8076,2.6062,.5951;-2.6486,1.4782,1.2951;-2.4048,3.2198,1.4682; 0.7941157 0.5145558 0.3302545 -101.55790 -14.34066 -14.34065 -14.31197 -14.31194 -14.30380 -10.30165 -10.28700 -10.28696 -10.20179 -10.20174 -10.15471 -10.15464 -9.47379 -7.23798 -7.22900 -7.22799 -1.05309 -0.98170 -0.96020 -0.89942 -0.88641 -0.84652 -0.76156 -0.76022 -0.67907 -0.66886 -0.63146 -0.60984 -0.57401 -0.57245 -0.49944 -0.49616 -0.48223 -0.47204 -0.44714 -0.43600 -0.43124 -0.42555 -0.41541 -0.39118 -0.37772 -0.37549 -0.37022 -0.35894 -0.34938 -0.34605 -0.33048 -0.30617 -0.28549 -0.27701 -0.25254 -0.24583 -0.02725 -0.00978 0.00218 0.01543 0.01696 0.02072 0.02443 0.03841 0.04171 0.04420 0.04878 0.05575 0.06735 0.07096 0.07963 0.08206 0.08342 0.08651 0.08791 0.09579 0.10009 0.11306 0.11469 0.11817 0.12936 0.13260 0.13491 0.13657 0.13726 0.14564 0.16010 0.16489 0.16723 0.17226 0.17392 0.18119 0.18866 0.19083 0.19735 0.19882 0.20319 0.20666 0.21238 0.21759 0.22432 0.22996 0.23309 0.23669 0.23747 0.23990 0.24577 0.24833 0.25354 0.25853 0.26346 0.27275 0.27602 0.28399 0.28491 0.29603 0.29722 0.30579 0.31227 0.31502 0.32425 0.32637 0.33594 0.34602 0.34686 0.35590 0.36493 0.36535 0.37389 0.39175 0.39453 0.41507 0.41857 0.42129 0.42896 0.44293 0.46196 0.46569 0.46711 0.47674 0.49599 0.50713 0.52432 0.53250 0.55234 0.57297 0.57372 0.58655 0.59295 0.60657 0.60772 0.62488 0.63319 0.64333 0.65518 0.65893 0.66395 0.68478 0.69053 0.69207 0.69536 0.70842 0.71529 0.73106 0.73335 0.73983 0.75337 0.77318 0.77958 0.79681 0.81353 0.81945 0.84031 0.84600 0.85298 0.86483 0.87225 0.87503 0.88622 0.89546 0.90818 0.91490 0.92238 0.92822 0.93596 0.94384 0.95460 0.96372 0.97447 0.97500 1.00127 1.00537 1.02134 1.02973 1.03717 1.07761 1.11688 1.11956 1.12166 1.14425 1.17151 1.19579 1.22317 1.24394 1.24684 1.25351 1.29789 1.30738 1.33775 1.33974 1.38229 1.38338 1.40165 1.40853 1.41215 1.42731 1.43530 1.47393 1.47673 1.52927 1.54605 1.55323 1.56145 1.57123 1.58467 1.58863 1.59375 1.61210 1.62118 1.62526 1.66358 1.66493 1.67771 1.68721 1.69716 1.71906 1.72337 1.72901 1.75210 1.76617 1.78492 1.79046 1.79653 1.80579 1.81313 1.85421 1.89839 1.92210 1.93033 1.93650 1.96481 1.96577 2.00128 2.05533 2.06187 2.08072 2.12177 2.12977 2.16154 2.17350 2.18268 2.18511 2.19875 2.21533 2.22732 2.28691 2.32085 2.32416 2.33215 2.34067 2.35270 2.35700 2.37832 2.44165 2.45435 2.46773 2.46868 2.49031 2.50133 2.50764 2.52194 2.52723 2.54240 2.55546 2.57006 2.58105 2.60965 2.61298 2.61898 2.63285 2.63536 2.65481 2.67597 2.68880 2.70938 2.71559 2.72402 2.74257 2.75344 2.79005 2.80249 2.80780 2.82718 2.84983 2.86146 2.86403 2.88663 2.90030 2.90144 2.91268 2.93663 2.94142 2.95456 2.98952 2.99693 3.08343 3.23231 3.24205 3.27830 3.32256 3.34245 3.47810 3.53858 3.60076 3.62215 3.64335 3.66143 3.71972 3.75721 3.81105 3.81852 3.82758 3.83605 3.85908 3.87658 3.91217 3.93043 3.94583 3.94998 3.97121 4.24638 4.25854 4.33504 4.45717 4.47255 4.79899 4.81383 4.88701 4.90807 5.15709 5.27738 5.32984 9.79400 23.83187 23.88177 23.89030 23.91161 23.93300 23.98441 23.99523 25.82806 26.16813 26.65242 35.50833 35.63392 35.69863 35.74682 35.77474 215.78743 1-A. -6.5109 0.0157 -0.6955 6.5479 -91.8969 -66.5383 -86.1147 0.0544 0.7824 0.0010 -10.3803 14.9783 -4.5981 0.0544 0.7824 0.0010 -39.4906 0.4536 -1.3433 -32.5720 -0.0953 -6.1814 1.1894 0.0061 -8.2886 -0.0276 -2484.1769 -1421.1875 -236.3411 -0.0376 22.9298 0.2207 0.1705 9.0869 0.1470 -683.8124 -458.4922 -325.0750 -0.0292 15.5623 -0.0194 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189.56139999999994 AuxInfo=1/0/N:7;8;9;10;11;12;13;1;2;3;4;5;6;14;15;16;17;18;19;20;21;22;23;24;25/rA:25nCl0N0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6237,.0119,-.2123;-.6831,2.3028,.4051;-.6729,-2.3181,.3251;-.7544,-.0075,.3504;1.3134,-1.186,.0741;1.3081,1.1889,.1153;-2.1313,2.4619,.5269;-2.1204,-2.4878,.4407;-.0464,1.1282,.2884;-.0414,-1.1373,.2492;-2.861,2.3829,-.8131;-2.8499,-2.3668,-.8962;1.8651,.0039,.0219;-2.5064,1.6976,1.2096;-2.3003,3.4335,.9955;-2.2852,-3.4754,.8762;-2.4992,-1.7486,1.1486;-.1125,3.1289,.292;-.0987,-3.1372,.1831;-2.7131,1.4059,-1.2795;-3.9346,2.5321,-.663;-2.5002,3.1541,-1.4999;-3.9229,-2.5258,-.7518;-2.7063,-1.374,-1.3293;-2.4855,-3.1128,-1.6084; 0.000000 4.917155 0.000000 4.917150 4.621609 0.000000 4.414127 2.312101 2.312124 0.000000 2.618124 4.033245 2.299981 2.395930 0.000000 2.618124 2.299986 4.033261 2.395935 2.375192 0.000000 6.298385 1.462007 5.001623 2.832918 5.037653 3.690521 0.000000 6.298374 5.001676 1.462001 2.832980 3.690507 5.037694 4.950449 0.000000 3.868646 1.341181 3.502978 1.339783 2.692617 1.366860 2.486508 4.171346 0.000000 3.868650 3.502958 1.341191 1.339780 1.366861 2.692624 4.171283 2.486519 2.265878 0.000000 6.930624 2.496689 5.308675 3.391976 5.563153 4.434966 1.527797 5.083637 3.272541 4.633601 0.000000 6.930591 5.309753 2.496662 3.392835 4.434922 5.563710 5.085068 1.527799 4.634449 3.272816 4.750372 0.000000 1.774155 3.453278 3.453282 2.640003 1.312633 1.312632 4.718917 4.718926 2.233549 2.233555 5.356517 5.356714 0.000000 6.514729 2.082724 4.502214 2.591403 4.918824 4.000851 1.091267 4.272895 2.687831 3.877574 2.164804 4.590395 4.836226 0.000000 6.946952 2.059678 6.014880 3.827127 5.936913 4.339795 1.091862 5.949939 3.300684 5.152886 2.165492 6.125703 5.482729 1.761141 0.000000 6.946979 6.014646 2.059712 3.826971 4.339826 5.936819 5.949551 1.091867 5.152733 3.300639 6.124059 2.165508 5.482709 5.188449 6.909938 0.000000 6.514658 4.501665 2.082679 2.590905 4.000778 4.918525 4.272072 1.091256 3.877139 2.687608 4.587842 2.164805 4.836065 3.446811 5.188228 1.761134 0.000000 4.891823 1.010378 5.475885 3.202017 4.549624 2.411097 2.139085 5.966674 2.001835 4.267079 3.054816 6.253646 3.708052 2.936189 2.318180 6.977013 5.497319 0.000000 4.891771 5.475851 1.010383 3.202008 2.411055 4.549594 5.966598 2.139046 4.267059 2.001818 6.252511 3.054115 3.708013 5.497863 6.977229 2.318493 2.936414 6.267138 0.000000 6.575525 2.786267 4.539286 2.913934 4.976191 4.261809 2.171795 4.297762 3.105980 3.992867 1.092647 3.794530 4.961779 2.514596 3.075297 5.353193 3.986503 3.493101 5.441889 0.000000 7.980137 3.430078 5.927830 4.194103 6.473661 5.467735 2.161573 5.450528 4.241980 5.427138 1.094300 5.022939 6.363737 2.498474 2.496820 6.417103 4.864851 3.984531 6.897184 1.772141 0.000000 7.002469 2.766877 6.051041 4.058059 5.988127 4.579832 2.173232 5.978397 3.650207 5.246144 1.093915 5.564820 5.594282 3.076101 2.518912 7.045741 5.572387 2.985414 6.941272 1.774923 1.773334 0.000000 7.980100 5.928757 3.430066 4.194772 5.467694 6.474119 5.451801 2.161588 5.427835 4.242181 5.022584 1.094300 6.363890 4.867317 6.418687 2.496847 2.498502 6.898167 3.984018 4.147293 5.058686 5.902993 0.000000 6.575449 4.540913 2.786220 2.915199 4.261719 4.976965 4.299990 2.171805 3.994112 3.106327 3.795261 1.092652 4.962021 3.990037 5.355504 3.075317 2.514602 5.443550 3.492261 2.780277 4.148498 4.535991 1.772144 0.000000 7.002466 6.052427 2.766871 4.059126 4.579819 5.988905 5.980198 2.173242 5.247249 3.650607 5.565610 1.093916 5.594593 5.575123 7.047657 2.518944 3.076103 6.942777 2.984430 4.536363 5.904151 6.267924 1.773330 1.774916 0.000000 C7H12ClN5 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 0 189.56139999999994 AuxInfo=1/0/N:7;8;9;10;11;12;13;1;2;3;4;5;6;14;15;16;17;18;19;20;21;22;23;24;25/rA:25nCl0N0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7309,.0004,.3122;-.5567,-2.311,-.3607;-.5572,2.3106,-.3614;-.6336,-.0002,-.3481;1.4251,1.1877,-.0465;1.4255,-1.1875,-.0462;-2.0015,-2.4756,-.5119;-2.0021,2.4748,-.5121;.075,-1.1331,-.2505;.0747,1.1328,-.2508;-2.761,-2.3749,.8099;-2.761,2.3755,.8102;1.9779,.0001,.0388;-2.3627,-1.7242,-1.216;-2.158,-3.4556,-.9671;-2.1591,3.4543,-.9684;-2.3636,1.7226,-1.2152;.0129,-3.1337,-.2205;.0121,3.1334,-.221;-2.6255,-1.3896,1.2623;-3.8307,-2.5292,.6385;-2.4142,-3.1332,1.5179;-3.8308,2.5294,.6391;-2.6251,1.3907,1.2636;-2.414,3.1347,1.5172; 0.7963577 0.5046210 0.3272495 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= 377 377 377 377 377 MxSgAt= 25 MxSgA2= 25. 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= 366 RedAO= T EigKep= 2.19D-05 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 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= 377 377 377 377 377 MxSgAt= 25 MxSgA2= 25. 1 -2.56156821e+00 6.18104104e-03 -2.73643747e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 17 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.016856319 0.000093494 -0.002276161 0.000293890 0.007973820 0.000993134 0.000369750 -0.007861395 0.000639604 -0.011231429 0.000038412 0.001014515 0.006753401 -0.009793852 -0.001311961 0.006758508 0.009882289 -0.000929775 -0.006364495 0.001761932 0.003668980 -0.006254683 -0.002072102 0.003771722 -0.002221440 0.000883725 0.000357204 -0.002193496 -0.000994425 0.000348050 -0.002458548 -0.000387919 -0.003716362 -0.002561165 0.000597694 -0.003819084 -0.001295035 -0.000029723 0.000901591 0.000364773 -0.001331103 0.000292845 -0.000039395 0.001656683 0.000575954 -0.000045869 -0.001640017 0.000466657 0.000345877 0.001280680 0.000345134 0.001530688 0.001400428 -0.000306288 0.001524045 -0.001400904 -0.000361731 0.000896432 -0.001729113 -0.000291159 -0.002348447 0.000296901 0.000775307 0.001351977 0.001679379 -0.000836096 -0.002310837 -0.000352894 0.000769457 0.000927912 0.001655589 -0.000180554 0.001351265 -0.001607577 -0.000890981 0.016856319 0.003742418 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1008.19773305070 -1008.19773593536 -0.000002884663 -1008.19773595078 -0.000000015420 -1008.19773596490 -0.000000014114 -1008.19773596564 -0.000000000737 -1008.19773596579 -0.000000000157 -1008.19773596577 0.000000000020 -1008.19773597 7 1.004751243602e+03 -4.167136218864e+03 1.255476794055e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324326197 LenY= 11324182115 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) PT8924.300S 2023-03-12T22:24:12.000 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 Cl N N N N N C C C C C C C H H H H H H H H H H H H 0.384558 -0.308264 -0.312400 -0.301819 -0.116682 -0.117084 -0.146467 -0.146978 0.054379 0.053984 -0.439314 -0.438283 -0.431338 0.170368 0.162929 0.162979 0.170064 0.342990 0.344420 0.151651 0.153669 0.150742 0.153631 0.151664 0.150601 -0.00000 -101.55765 -14.34358 -14.34358 -14.31666 -14.31664 -14.30859 -10.30611 -10.29218 -10.29218 -10.20493 -10.20492 -10.15684 -10.15683 -9.47267 -7.23700 -7.22788 -7.22698 -1.04634 -0.97696 -0.95476 -0.89514 -0.88281 -0.84045 -0.75970 -0.75832 -0.67752 -0.66688 -0.62907 -0.60910 -0.57080 -0.56990 -0.49740 -0.49268 -0.47781 -0.46963 -0.44482 -0.43615 -0.43180 -0.42279 -0.41222 -0.39160 -0.37575 -0.37563 -0.37045 -0.35761 -0.35129 -0.34735 -0.32951 -0.30695 -0.28739 -0.27890 -0.25358 -0.24677 -0.02999 -0.01501 0.00202 0.00923 0.01679 0.01902 0.02403 0.03750 0.04149 0.04447 0.04689 0.05557 0.06717 0.07019 0.07885 0.08056 0.08325 0.08671 0.08781 0.09614 0.09995 0.11070 0.11226 0.11795 0.12762 0.12829 0.13301 0.13493 0.13646 0.14518 0.15834 0.16335 0.16525 0.17203 0.17339 0.18085 0.18708 0.18772 0.19376 0.19485 0.20184 0.20952 0.21021 0.21717 0.22375 0.22813 0.23113 0.23412 0.23448 0.23696 0.24344 0.24717 0.25315 0.25383 0.26260 0.27114 0.27443 0.28165 0.28294 0.29237 0.29618 0.30219 0.30773 0.31135 0.31934 0.32128 0.33406 0.34215 0.34534 0.35006 0.36315 0.36323 0.36538 0.38728 0.38758 0.40995 0.41163 0.41739 0.42844 0.44578 0.45416 0.45709 0.46834 0.47713 0.48770 0.50396 0.52216 0.52219 0.54888 0.56539 0.57143 0.58031 0.58827 0.60397 0.61153 0.61924 0.63076 0.64389 0.64874 0.66061 0.66378 0.67840 0.68821 0.68956 0.69534 0.70954 0.71235 0.72666 0.73043 0.73583 0.75719 0.76755 0.77845 0.79304 0.81200 0.81991 0.83864 0.83900 0.85039 0.86481 0.86850 0.87480 0.88605 0.89700 0.90392 0.91073 0.91733 0.92422 0.93725 0.94615 0.95213 0.96419 0.97177 0.97352 0.99279 1.00662 1.02026 1.03085 1.04193 1.07101 1.11382 1.11700 1.12242 1.14307 1.16788 1.19137 1.22204 1.23594 1.24321 1.24486 1.29287 1.30554 1.33238 1.33526 1.37441 1.37742 1.38604 1.40771 1.40784 1.42268 1.42925 1.47084 1.47256 1.52410 1.54446 1.54799 1.56053 1.56241 1.58224 1.58361 1.58793 1.60635 1.61363 1.62433 1.65695 1.66153 1.67149 1.67592 1.68863 1.71189 1.71657 1.72612 1.74933 1.76084 1.77657 1.77995 1.79265 1.79754 1.80186 1.84450 1.88700 1.91538 1.92945 1.93583 1.95483 1.95916 1.99675 2.04199 2.04647 2.07030 2.11142 2.11513 2.15496 2.16253 2.17427 2.17766 2.18938 2.19781 2.22484 2.27768 2.31350 2.31382 2.32377 2.33182 2.34836 2.35321 2.36858 2.43499 2.43869 2.45860 2.46663 2.48175 2.48778 2.50118 2.51394 2.51609 2.53362 2.55101 2.56700 2.58080 2.59906 2.60928 2.61169 2.62854 2.63344 2.64429 2.66721 2.67579 2.69662 2.70399 2.71835 2.73450 2.74272 2.76759 2.79201 2.80025 2.81533 2.83070 2.84985 2.85693 2.87703 2.88643 2.88908 2.89786 2.92841 2.93239 2.93783 2.97197 2.97491 3.06557 3.21225 3.22977 3.24873 3.29469 3.31778 3.44996 3.52310 3.57768 3.60725 3.63032 3.63812 3.69414 3.74009 3.80550 3.81192 3.81970 3.83223 3.84925 3.86745 3.90925 3.92377 3.93959 3.94452 3.96400 4.22393 4.23788 4.30832 4.43970 4.45570 4.77720 4.79565 4.85929 4.87861 5.13208 5.25088 5.30888 9.77889 23.80042 23.85611 23.87028 23.88616 23.89571 23.97239 23.98522 25.82329 26.14304 26.61404 35.49594 35.61199 35.67256 35.71875 35.74817 215.77118 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 Cl N N N N N C C C C C C C H H H H H H H H H H H H 0.383239 -0.311092 -0.310786 -0.282390 -0.109905 -0.109859 -0.153739 -0.153758 0.040199 0.040156 -0.434313 -0.434328 -0.444266 0.171641 0.165884 0.165883 0.171654 0.342831 0.342717 0.153349 0.155093 0.151672 0.155096 0.153343 0.151680 -0.00000 -2.71815698e+00 -4.56243519e-04 -2.36943854e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.9089 -0.0012 -0.6023 6.9351 -92.5601 -66.0565 -86.5306 -0.0030 0.6715 0.0016 -10.8443 15.6592 -4.8149 -0.0030 0.6715 0.0016 -45.4402 -0.0279 -1.1808 -34.6160 0.0041 -6.4321 0.9311 -0.0013 -7.4331 0.0018 -2539.8170 -1396.7135 -241.9151 -0.0038 23.0135 -0.0106 0.0052 9.5446 -0.0049 -685.4313 -468.3084 -324.7652 0.0018 15.6695 0.0007 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1008.197736 5.078E-9 1.01E-5 -8.0379642,11.6375146,-3.5995503,-0.0332968,-0.5991616,0.2656556 C01 [X(C7H12Cl1N5)] -2.7227511 -0.0089764 0.1762547 0.000021541 0.000000151 -0.000002574 -0.000013880 -0.000005878 0.000006349 -0.000011970 0.000005638 0.000001741 0.000019903 0.000000590 -0.000010153 0.000010886 0.000008379 -0.000004965 0.000011404 -0.000007973 -0.000006878 0.000025126 -0.000002999 -0.000025065 0.000023792 0.000004668 -0.000024468 -0.000018997 -0.000002438 0.000014629 -0.000018317 0.000000265 0.000010783 0.000007141 0.000002114 0.000021293 0.000007456 -0.000001056 0.000020408 -0.000027974 -0.000000118 0.000004419 -0.000006009 0.000001056 0.000005971 -0.000004562 0.000001708 0.000005709 -0.000003984 -0.000002320 0.000003966 -0.000006383 -0.000001654 0.000007689 -0.000000774 0.000003155 -0.000002317 -0.000000486 -0.000002988 0.000002364 -0.000001682 -0.000001851 -0.000005944 -0.000004082 -0.000000569 -0.000003166 -0.000001007 0.000001643 -0.000006064 -0.000004003 0.000000501 -0.000002729 -0.000002090 0.000001479 -0.000005292 -0.000001050 -0.000001504 -0.000005706 189.56139999999994 AuxInfo=1/0/N:7;8;9;10;11;12;13;1;2;3;4;5;6;14;15;16;17;18;19;20;21;22;23;24;25/rA:25nCl0N0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6237,.0119,-.2123;-.6831,2.3028,.4051;-.6729,-2.3181,.3251;-.7544,-.0075,.3504;1.3134,-1.186,.0741;1.3081,1.1889,.1153;-2.1313,2.4619,.5269;-2.1204,-2.4878,.4407;-.0464,1.1282,.2884;-.0414,-1.1373,.2492;-2.861,2.3829,-.8131;-2.8499,-2.3668,-.8962;1.8651,.0039,.0219;-2.5064,1.6976,1.2096;-2.3003,3.4335,.9955;-2.2852,-3.4754,.8762;-2.4992,-1.7486,1.1486;-.1125,3.1289,.292;-.0987,-3.1372,.1831;-2.7131,1.4059,-1.2795;-3.9346,2.5321,-.663;-2.5003,3.1541,-1.4999;-3.9229,-2.5258,-.7518;-2.7063,-1.374,-1.3293;-2.4855,-3.1128,-1.6084; Gaussian 16 GINC-GARGANTA DAVIDVAR Optimization Simazine/ CONF3 octanol EM64L-G16RevC.01 69 C1[X(C7H12ClN5)] 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 0 189.56139999999994 AuxInfo=1/0/N:7;8;9;10;11;12;13;1;2;3;4;5;6;14;15;16;17;18;19;20;21;22;23;24;25/rA:25nCl0N0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6237,.0119,-.2123;-.6831,2.3028,.4051;-.6729,-2.3181,.3251;-.7544,-.0075,.3504;1.3134,-1.186,.0741;1.3081,1.1889,.1153;-2.1313,2.4619,.5269;-2.1204,-2.4878,.4407;-.0464,1.1282,.2884;-.0414,-1.1373,.2492;-2.861,2.3829,-.8131;-2.8499,-2.3668,-.8962;1.8651,.0039,.0219;-2.5064,1.6976,1.2096;-2.3003,3.4335,.9955;-2.2852,-3.4754,.8762;-2.4992,-1.7486,1.1486;-.1125,3.1289,.292;-.0987,-3.1372,.1831;-2.7131,1.4059,-1.2795;-3.9346,2.5321,-.663;-2.5002,3.1541,-1.4999;-3.9229,-2.5258,-.7518;-2.7063,-1.374,-1.3293;-2.4855,-3.1128,-1.6084; Optimization Simazine/ CONF3 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 35 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 3 2 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/davidvar/Almacen/Triazines/Simazine/gaussian/octanol/CONF3/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 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 11 11 11 12 12 12 13 7 9 18 8 10 19 9 10 10 13 9 13 11 14 15 12 16 17 20 21 22 23 24 25 1.7742 1.462 1.3412 1.0104 1.462 1.3412 1.0104 1.3398 1.3398 1.3669 1.3126 1.3669 1.3126 1.5278 1.0913 1.0919 1.5278 1.0919 1.0913 1.0926 1.0943 1.0939 1.0943 1.0927 1.0939 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 9 8 8 10 9 10 9 2 2 2 11 11 14 3 3 3 12 12 16 2 2 4 3 3 4 7 7 7 20 20 21 8 8 8 23 23 24 1 1 5 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 9 18 18 10 19 19 10 13 13 11 14 15 14 15 15 12 16 17 16 17 17 4 6 6 4 5 5 20 21 22 21 22 22 23 24 25 24 25 25 5 6 6 124.9489 118.6692 115.9915 124.9496 118.6657 115.9887 115.4758 112.9196 112.9193 113.2275 108.4419 106.6103 110.3825 110.4017 107.5504 113.2259 106.6131 108.4394 110.4025 110.3831 107.5503 119.1774 116.2717 124.5506 119.1788 116.2706 124.5503 110.8563 109.9475 110.8947 108.2557 108.5329 108.2704 109.9485 110.8565 110.8952 108.2555 108.27 108.5318 115.2111 115.2112 129.5776 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 9 18 18 18 7 7 18 18 10 10 10 19 19 19 8 8 19 19 10 10 9 9 13 13 10 10 13 13 9 9 2 2 2 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 10 10 10 10 9 9 10 10 10 10 13 13 9 9 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 14 15 11 14 15 4 6 4 6 12 16 17 12 16 17 4 5 4 5 2 6 3 5 3 4 1 6 2 4 1 5 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 -80.7715 42.0919 157.6348 91.7516 -145.385 -29.842 -3.5006 176.6849 -176.2032 3.9822 80.8074 -157.597 -42.0539 -91.6617 29.934 145.4771 3.5271 -176.6591 176.1768 -4.0093 -178.86 0.9381 178.8573 -0.94 -179.3722 0.4304 -179.7131 0.1704 179.3765 -0.4269 179.7115 -0.172 61.6857 -178.6517 -58.9464 -60.0968 59.5658 179.2711 -178.8741 -59.2115 60.4938 178.6542 -61.6827 58.9485 59.2109 178.874 -60.4948 -59.5672 60.0959 -179.2729 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00110 0.00143 0.00264 0.00266 0.00360 0.00373 0.01352 0.01471 0.01776 0.01806 0.02350 0.04276 0.04278 0.04333 0.04349 0.04438 0.04447 0.04735 0.04743 0.04970 0.05460 0.07332 0.08360 0.08386 0.11322 0.11365 0.12148 0.12169 0.12767 0.12781 0.13320 0.13323 0.14898 0.16017 0.16038 0.17441 0.19008 0.20063 0.21939 0.22692 0.22709 0.24393 0.25712 0.26033 0.28112 0.28543 0.28595 0.32793 0.32905 0.33206 0.33209 0.33399 0.33404 0.33555 0.33582 0.34116 0.34130 0.35445 0.35547 0.36588 0.39717 0.41740 0.46479 0.46610 0.47951 0.52641 0.56122 0.59020 0.62250 Angle between quadratic step and forces= 77.47 degrees. 1 2 0.00051255 0.00000015 0.00000011 0.00000001 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 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 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 3.35267 2.76279 2.53447 1.90934 2.76278 2.53448 1.90935 2.53182 2.53182 2.58299 2.48052 2.58299 2.48051 2.88712 2.06220 2.06332 2.88712 2.06333 2.06218 2.06480 2.06793 2.06720 2.06793 2.06481 2.06720 2.18077 2.07117 2.02443 2.18078 2.07111 2.02438 2.01543 1.97082 1.97081 1.97619 1.89267 1.86070 1.92654 1.92687 1.87711 1.97617 1.86075 1.89263 1.92689 1.92655 1.87711 2.08004 2.02932 2.17382 2.08006 2.02930 2.17381 1.93481 1.91895 1.93548 1.88942 1.89426 1.88968 1.91896 1.93481 1.93549 1.88941 1.88967 1.89424 2.01081 2.01081 2.26156 -1.40973 0.73464 2.75125 1.60137 -2.53745 -0.52084 -0.06110 3.08373 -3.07533 0.06950 1.41035 -2.75059 -0.73398 -1.59980 0.52245 2.53905 0.06156 -3.08328 3.07487 -0.06998 -3.12170 0.01637 3.12165 -0.01641 -3.13064 0.00751 -3.13659 0.00297 3.13071 -0.00745 3.13656 -0.00300 1.07662 -3.11806 -1.02881 -1.04889 1.03962 3.12887 -3.12194 -1.03344 1.05582 3.11810 -1.07657 1.02885 1.03342 3.12194 -1.05583 -1.03964 1.04887 -3.12890 0.00002 -0.00002 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 -0.00007 0.00000 0.00001 -0.00005 -0.00002 0.00000 -0.00003 -0.00003 0.00003 -0.00003 0.00003 -0.00003 -0.00003 0.00001 0.00002 -0.00004 0.00001 0.00003 0.00002 0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 -0.00006 -0.00003 0.00001 0.00000 0.00002 0.00004 -0.00001 -0.00001 0.00005 0.00002 0.00004 -0.00000 -0.00001 -0.00010 0.00007 -0.00001 0.00006 -0.00002 -0.00001 -0.00010 0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00005 0.00002 0.00005 -0.00004 -0.00005 -0.00003 0.00001 0.00005 0.00004 -0.00004 -0.00003 -0.00003 -0.00001 -0.00001 0.00003 -0.00010 -0.00005 -0.00014 -0.00080 -0.00076 -0.00084 -0.00037 -0.00044 0.00032 0.00025 -0.00053 -0.00052 -0.00061 -0.00080 -0.00079 -0.00088 -0.00011 -0.00004 0.00015 0.00022 0.00003 0.00010 0.00001 -0.00007 -0.00005 0.00002 0.00003 0.00001 -0.00001 -0.00007 -0.00001 0.00002 -0.00008 -0.00008 -0.00008 -0.00013 -0.00014 -0.00013 -0.00000 -0.00001 -0.00000 0.00004 0.00002 0.00004 0.00002 0.00001 0.00002 0.00016 0.00015 0.00017 0.00014 -0.00007 0.00000 0.00001 -0.00005 -0.00002 0.00000 -0.00003 -0.00003 0.00003 -0.00003 0.00003 -0.00003 -0.00003 0.00001 0.00002 -0.00004 0.00001 0.00003 0.00002 0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 -0.00006 -0.00003 0.00001 0.00000 0.00002 0.00004 -0.00001 -0.00001 0.00004 0.00002 0.00004 -0.00000 -0.00001 -0.00010 0.00007 -0.00001 0.00006 -0.00002 -0.00001 -0.00010 0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00005 0.00002 0.00005 -0.00004 -0.00005 -0.00003 0.00001 0.00005 0.00004 -0.00004 -0.00003 -0.00003 -0.00001 -0.00001 0.00003 -0.00010 -0.00005 -0.00014 -0.00080 -0.00076 -0.00084 -0.00037 -0.00044 0.00032 0.00025 -0.00053 -0.00052 -0.00061 -0.00080 -0.00079 -0.00088 -0.00011 -0.00004 0.00015 0.00022 0.00003 0.00010 0.00001 -0.00007 -0.00005 0.00002 0.00003 0.00001 -0.00001 -0.00007 -0.00001 0.00002 -0.00008 -0.00008 -0.00008 -0.00013 -0.00014 -0.00013 -0.00000 -0.00001 -0.00000 0.00004 0.00002 0.00004 0.00002 0.00001 0.00002 0.00016 0.00015 0.00017 3.35281 2.76273 2.53447 1.90935 2.76273 2.53447 1.90935 2.53179 2.53179 2.58302 2.48049 2.58302 2.48049 2.88708 2.06221 2.06334 2.88708 2.06334 2.06221 2.06482 2.06794 2.06722 2.06794 2.06482 2.06722 2.18079 2.07110 2.02440 2.18079 2.07111 2.02441 2.01547 1.97080 1.97080 1.97624 1.89269 1.86074 1.92654 1.92686 1.87701 1.97624 1.86074 1.89269 1.92686 1.92654 1.87701 2.08007 2.02932 2.17379 2.08007 2.02932 2.17379 1.93486 1.91897 1.93552 1.88938 1.89420 1.88964 1.91897 1.93486 1.93552 1.88938 1.88964 1.89421 2.01080 2.01080 2.26158 -1.40983 0.73459 2.75111 1.60057 -2.53821 -0.52168 -0.06147 3.08330 -3.07501 0.06976 1.40982 -2.75111 -0.73459 -1.60060 0.52165 2.53817 0.06145 -3.08332 3.07502 -0.06975 -3.12166 0.01647 3.12166 -0.01648 -3.13069 0.00754 -3.13655 0.00298 3.13070 -0.00752 3.13655 -0.00299 1.07654 -3.11814 -1.02888 -1.04902 1.03948 3.12874 -3.12195 -1.03344 1.05581 3.11814 -1.07654 1.02889 1.03344 3.12195 -1.05581 -1.03948 1.04902 -3.12873 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.001756 0.000513 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.268649e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 11 11 11 12 12 12 13 7 9 18 8 10 19 9 10 10 13 9 13 11 14 15 12 16 17 20 21 22 23 24 25 1.7742 1.462 1.3412 1.0104 1.462 1.3412 1.0104 1.3398 1.3398 1.3669 1.3126 1.3669 1.3126 1.5278 1.0913 1.0919 1.5278 1.0919 1.0913 1.0926 1.0943 1.0939 1.0943 1.0927 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 9 8 8 10 9 10 9 2 2 2 11 11 14 3 3 3 12 12 16 2 2 4 3 3 4 7 7 7 20 20 21 8 8 8 23 23 24 1 1 5 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 9 18 18 10 19 19 10 13 13 11 14 15 14 15 15 12 16 17 16 17 17 4 6 6 4 5 5 20 21 22 21 22 22 23 24 25 24 25 25 5 6 6 124.9489 118.6692 115.9915 124.9496 118.6657 115.9887 115.4758 112.9196 112.9193 113.2275 108.4419 106.6103 110.3825 110.4017 107.5504 113.2259 106.6131 108.4394 110.4025 110.3831 107.5503 119.1774 116.2717 124.5506 119.1788 116.2706 124.5503 110.8563 109.9475 110.8947 108.2557 108.5329 108.2704 109.9485 110.8565 110.8952 108.2555 108.27 108.5318 115.2111 115.2112 129.5776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 18 18 18 7 7 18 18 10 10 10 19 19 19 8 8 19 19 10 10 9 9 13 13 10 10 13 13 9 9 2 2 2 14 14 14 15 15 15 3 3 3 16 16 16 17 17 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 10 10 10 10 9 9 10 10 10 10 13 13 9 9 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 11 14 15 11 14 15 4 6 4 6 12 16 17 12 16 17 4 5 4 5 2 6 3 5 3 4 1 6 2 4 1 5 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 -80.7715 42.0919 157.6348 91.7516 -145.385 -29.842 -3.5006 176.6849 -176.2032 3.9822 80.8074 -157.597 -42.0539 -91.6617 29.934 145.4771 3.5271 -176.6591 176.1768 -4.0093 -178.86 0.9381 178.8573 -0.94 -179.3722 0.4304 -179.7131 0.1704 179.3765 -0.4269 179.7115 -0.172 61.6857 -178.6517 -58.9464 -60.0968 59.5658 179.2711 -178.8741 -59.2115 60.4938 178.6542 -61.6827 58.9485 59.2109 178.874 -60.4948 -59.5672 60.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 379 A 366 A 366 581 379 53 53 898.7381073505 25 25 25 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 -0.0199850380 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 4.917155 0.000000 4.917150 4.621609 0.000000 4.414127 2.312101 2.312124 0.000000 2.618124 4.033245 2.299981 2.395930 0.000000 2.618124 2.299986 4.033261 2.395935 2.375192 0.000000 6.298385 1.462007 5.001623 2.832918 5.037653 3.690521 0.000000 6.298374 5.001676 1.462001 2.832980 3.690507 5.037694 4.950449 0.000000 3.868646 1.341181 3.502978 1.339783 2.692617 1.366860 2.486508 4.171346 0.000000 3.868650 3.502958 1.341191 1.339780 1.366861 2.692624 4.171283 2.486519 2.265878 0.000000 6.930624 2.496689 5.308675 3.391976 5.563153 4.434966 1.527797 5.083637 3.272541 4.633601 0.000000 6.930591 5.309753 2.496662 3.392835 4.434922 5.563710 5.085068 1.527799 4.634449 3.272816 4.750372 0.000000 1.774155 3.453278 3.453282 2.640003 1.312633 1.312632 4.718917 4.718926 2.233549 2.233555 5.356517 5.356714 0.000000 6.514729 2.082724 4.502214 2.591403 4.918824 4.000851 1.091267 4.272895 2.687831 3.877574 2.164804 4.590395 4.836226 0.000000 6.946952 2.059678 6.014880 3.827127 5.936913 4.339795 1.091862 5.949939 3.300684 5.152886 2.165492 6.125703 5.482729 1.761141 0.000000 6.946979 6.014646 2.059712 3.826971 4.339826 5.936819 5.949551 1.091867 5.152733 3.300639 6.124059 2.165508 5.482709 5.188449 6.909938 0.000000 6.514658 4.501665 2.082679 2.590905 4.000778 4.918525 4.272072 1.091256 3.877139 2.687608 4.587842 2.164805 4.836065 3.446811 5.188228 1.761134 0.000000 4.891823 1.010378 5.475885 3.202017 4.549624 2.411097 2.139085 5.966674 2.001835 4.267079 3.054816 6.253646 3.708052 2.936189 2.318180 6.977013 5.497319 0.000000 4.891771 5.475851 1.010383 3.202008 2.411055 4.549594 5.966598 2.139046 4.267059 2.001818 6.252511 3.054115 3.708013 5.497863 6.977229 2.318493 2.936414 6.267138 0.000000 6.575525 2.786267 4.539286 2.913934 4.976191 4.261809 2.171795 4.297762 3.105980 3.992867 1.092647 3.794530 4.961779 2.514596 3.075297 5.353193 3.986503 3.493101 5.441889 0.000000 7.980137 3.430078 5.927830 4.194103 6.473661 5.467735 2.161573 5.450528 4.241980 5.427138 1.094300 5.022939 6.363737 2.498474 2.496820 6.417103 4.864851 3.984531 6.897184 1.772141 0.000000 7.002469 2.766877 6.051041 4.058059 5.988127 4.579832 2.173232 5.978397 3.650207 5.246144 1.093915 5.564820 5.594282 3.076101 2.518912 7.045741 5.572387 2.985414 6.941272 1.774923 1.773334 0.000000 7.980100 5.928757 3.430066 4.194772 5.467694 6.474119 5.451801 2.161588 5.427835 4.242181 5.022584 1.094300 6.363890 4.867317 6.418687 2.496847 2.498502 6.898167 3.984018 4.147293 5.058686 5.902993 0.000000 6.575449 4.540913 2.786220 2.915199 4.261719 4.976965 4.299990 2.171805 3.994112 3.106327 3.795261 1.092652 4.962021 3.990037 5.355504 3.075317 2.514602 5.443550 3.492261 2.780277 4.148498 4.535991 1.772144 0.000000 7.002466 6.052427 2.766871 4.059126 4.579819 5.988905 5.980198 2.173242 5.247249 3.650607 5.565610 1.093916 5.594593 5.575123 7.047657 2.518944 3.076103 6.942777 2.984430 4.536363 5.904151 6.267924 1.773330 1.774916 0.000000 C7H12ClN5 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 0 189.56139999999994 AuxInfo=1/0/N:7;8;9;10;11;12;13;1;2;3;4;5;6;14;15;16;17;18;19;20;21;22;23;24;25/rA:25nCl0N0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7309,.0004,.3122;-.5567,-2.311,-.3607;-.5572,2.3106,-.3614;-.6336,-.0002,-.3481;1.4251,1.1877,-.0465;1.4255,-1.1875,-.0462;-2.0015,-2.4756,-.5119;-2.0021,2.4748,-.5121;.075,-1.1331,-.2505;.0747,1.1328,-.2508;-2.761,-2.3749,.8099;-2.761,2.3755,.8102;1.9779,.0001,.0388;-2.3627,-1.7242,-1.216;-2.158,-3.4556,-.9671;-2.1591,3.4543,-.9684;-2.3636,1.7226,-1.2152;.0129,-3.1337,-.2205;.0121,3.1334,-.221;-2.6255,-1.3896,1.2623;-3.8307,-2.5292,.6385;-2.4142,-3.1332,1.5179;-3.8308,2.5294,.6391;-2.6251,1.3907,1.2636;-2.414,3.1347,1.5172; 0.7963577 0.5046210 0.3272495 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= 366 RedAO= T EigKep= 2.19D-05 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 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= 377 377 377 377 377 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -1008.19773596576 -1008.19773597 1 1.004751245950e+03 -4.167136221562e+03 1.255476794405e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324326197 LenY= 11324182115 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= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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. 7738 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2282783156. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 67161 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 2.13D-14 1.28D-09 XBig12= 1.67D+02 7.34D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 2.13D-14 1.28D-09 XBig12= 3.59D+01 1.17D+00. 75 vectors produced by pass 2 Test12= 2.13D-14 1.28D-09 XBig12= 2.82D-01 8.33D-02. 75 vectors produced by pass 3 Test12= 2.13D-14 1.28D-09 XBig12= 2.10D-03 7.86D-03. 75 vectors produced by pass 4 Test12= 2.13D-14 1.28D-09 XBig12= 6.75D-06 4.46D-04. 58 vectors produced by pass 5 Test12= 2.13D-14 1.28D-09 XBig12= 9.99D-09 1.33D-05. 22 vectors produced by pass 6 Test12= 2.13D-14 1.28D-09 XBig12= 1.26D-11 3.89D-07. 3 vectors produced by pass 7 Test12= 2.13D-14 1.28D-09 XBig12= 1.80D-14 2.12D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 458 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.417 -0.001 213.392 8.524 -0.007 121.054 222.919 -0.002 237.900 12.312 -0.012 133.870 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6077.900S 2023-03-12T22:36:54.000 -101.55765 -14.34358 -14.34358 -14.31666 -14.31664 -14.30859 -10.30611 -10.29218 -10.29218 -10.20493 -10.20492 -10.15684 -10.15683 -9.47267 -7.23700 -7.22788 -7.22698 -1.04634 -0.97696 -0.95476 -0.89514 -0.88281 -0.84045 -0.75970 -0.75832 -0.67752 -0.66688 -0.62907 -0.60910 -0.57080 -0.56990 -0.49740 -0.49268 -0.47781 -0.46963 -0.44482 -0.43615 -0.43180 -0.42279 -0.41222 -0.39160 -0.37575 -0.37563 -0.37045 -0.35761 -0.35129 -0.34735 -0.32951 -0.30695 -0.28739 -0.27890 -0.25358 -0.24677 -0.02999 -0.01501 0.00202 0.00923 0.01679 0.01902 0.02403 0.03750 0.04149 0.04447 0.04689 0.05557 0.06717 0.07019 0.07885 0.08056 0.08325 0.08671 0.08781 0.09614 0.09995 0.11070 0.11226 0.11795 0.12762 0.12829 0.13301 0.13493 0.13646 0.14518 0.15834 0.16335 0.16525 0.17203 0.17339 0.18085 0.18708 0.18772 0.19376 0.19485 0.20184 0.20952 0.21021 0.21717 0.22375 0.22813 0.23113 0.23412 0.23448 0.23696 0.24344 0.24717 0.25315 0.25383 0.26260 0.27114 0.27443 0.28165 0.28294 0.29237 0.29618 0.30219 0.30773 0.31135 0.31934 0.32128 0.33406 0.34215 0.34534 0.35006 0.36315 0.36323 0.36538 0.38728 0.38758 0.40995 0.41163 0.41739 0.42844 0.44578 0.45416 0.45709 0.46834 0.47713 0.48770 0.50396 0.52216 0.52219 0.54888 0.56539 0.57143 0.58031 0.58827 0.60397 0.61153 0.61924 0.63076 0.64389 0.64874 0.66061 0.66378 0.67840 0.68821 0.68956 0.69534 0.70954 0.71235 0.72666 0.73043 0.73583 0.75719 0.76755 0.77845 0.79304 0.81200 0.81991 0.83864 0.83900 0.85039 0.86481 0.86850 0.87480 0.88605 0.89700 0.90392 0.91073 0.91733 0.92422 0.93725 0.94615 0.95213 0.96419 0.97177 0.97352 0.99279 1.00662 1.02026 1.03085 1.04193 1.07101 1.11382 1.11700 1.12242 1.14307 1.16788 1.19137 1.22204 1.23594 1.24321 1.24486 1.29287 1.30554 1.33238 1.33526 1.37441 1.37742 1.38604 1.40771 1.40784 1.42268 1.42925 1.47084 1.47256 1.52410 1.54446 1.54799 1.56053 1.56241 1.58224 1.58361 1.58793 1.60635 1.61363 1.62433 1.65695 1.66153 1.67149 1.67592 1.68863 1.71189 1.71657 1.72612 1.74933 1.76084 1.77657 1.77995 1.79265 1.79754 1.80186 1.84450 1.88700 1.91538 1.92945 1.93583 1.95483 1.95916 1.99675 2.04199 2.04647 2.07030 2.11142 2.11513 2.15496 2.16253 2.17427 2.17766 2.18938 2.19781 2.22484 2.27768 2.31350 2.31382 2.32377 2.33182 2.34836 2.35321 2.36858 2.43499 2.43869 2.45860 2.46663 2.48175 2.48778 2.50118 2.51394 2.51609 2.53362 2.55101 2.56700 2.58080 2.59906 2.60928 2.61169 2.62854 2.63344 2.64429 2.66721 2.67579 2.69662 2.70399 2.71835 2.73450 2.74272 2.76759 2.79201 2.80025 2.81533 2.83070 2.84985 2.85693 2.87703 2.88643 2.88908 2.89786 2.92841 2.93239 2.93783 2.97197 2.97491 3.06557 3.21225 3.22977 3.24873 3.29469 3.31778 3.44996 3.52310 3.57768 3.60725 3.63032 3.63812 3.69414 3.74009 3.80550 3.81192 3.81970 3.83223 3.84925 3.86745 3.90925 3.92377 3.93959 3.94452 3.96400 4.22393 4.23788 4.30832 4.43970 4.45570 4.77720 4.79565 4.85929 4.87861 5.13208 5.25088 5.30888 9.77889 23.80042 23.85611 23.87028 23.88616 23.89571 23.97239 23.98522 25.82329 26.14304 26.61404 35.49594 35.61199 35.67256 35.71875 35.74817 215.77118 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 Cl N N N N N C C C C C C C H H H H H H H H H H H H 0.383238 -0.311092 -0.310786 -0.282390 -0.109905 -0.109859 -0.153739 -0.153758 0.040199 0.040156 -0.434313 -0.434328 -0.444266 0.171641 0.165884 0.165883 0.171654 0.342831 0.342717 0.153349 0.155093 0.151672 0.155096 0.153343 0.151680 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl N N N N N C C C C C C C 0.383238 0.031739 0.031931 -0.282390 -0.109905 -0.109859 0.183786 0.183778 0.040199 0.040156 0.025801 0.025791 -0.444266 0.00000 -2.71815672e+00 -4.57748781e-04 -2.36943875e-01 2.16416629e+02 -1.36446069e-03 2.13392158e+02 8.52424449e+00 -7.17317366e-03 1.21054334e+02 -0.0007 0.0009 0.0018 5.1711 7.5926 8.4321 32.0855 42.9138 63.5389 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.0682 42.8423 63.5228 65.3149 147.1638 173.3323 176.8160 186.9614 188.7976 232.2939 249.3046 310.2002 350.3753 429.8776 431.2653 496.8279 502.2794 526.7799 535.9851 633.1818 669.4514 671.5261 740.6820 803.0303 808.2951 815.8247 854.5448 914.5674 939.1643 986.6006 1026.2915 1085.0740 1095.3450 1116.7132 1150.9467 1153.4813 1190.7131 1258.8284 1269.8702 1334.1160 1334.1689 1376.5056 1381.9406 1404.8778 1405.9640 1418.2740 1421.7765 1469.8083 1471.7371 1478.3690 1479.4920 1489.9232 1492.9837 1543.3030 1555.5470 1602.0648 1622.0804 3024.8760 3025.2032 3062.5518 3062.6737 3087.5934 3087.6432 3095.9988 3096.3709 3114.7543 3114.8862 3612.8758 3613.9845 2.7113 2.8083 5.1562 3.2255 1.9233 8.3203 8.2444 5.5585 1.9774 2.1280 1.2367 2.1017 5.1086 3.8171 5.2106 1.1723 1.1035 3.6300 5.3670 3.1910 3.8684 12.1775 10.6009 1.2691 1.5136 6.8914 3.5430 2.1625 2.7620 9.3288 2.7146 2.6177 2.1039 1.8578 3.4474 2.1225 2.2471 4.1892 2.7988 1.3370 1.2130 1.5050 1.3614 1.2970 1.3088 2.0013 1.8071 1.0754 1.0698 1.0490 1.0561 1.1081 1.0969 3.0010 3.1255 5.3196 4.8263 1.0351 1.0352 1.0615 1.0616 1.1027 1.1027 1.1007 1.1008 1.1067 1.1068 1.0779 1.0782 0.0016 0.0030 0.0123 0.0081 0.0245 0.1473 0.1519 0.1145 0.0415 0.0677 0.0453 0.1192 0.3695 0.4156 0.5710 0.1705 0.1640 0.5935 0.9084 0.7538 1.0214 3.2355 3.4265 0.4822 0.5827 2.7024 1.5244 1.0657 1.4353 5.3501 1.6846 1.8159 1.4872 1.3650 2.6906 1.6639 1.8771 3.9113 2.6591 1.4021 1.2721 1.6801 1.5318 1.5082 1.5243 2.3718 2.1523 1.3688 1.3652 1.3508 1.3621 1.4493 1.4405 4.2113 4.4559 8.0443 7.4818 5.5802 5.5820 5.8659 5.8672 6.1936 6.1939 6.2164 6.2184 6.3259 6.3269 8.2896 8.2973 0.0176 0.3901 4.0084 0.1192 2.4291 0.6747 0.9339 11.2141 1.1734 0.0304 3.4378 0.0973 25.9788 3.5550 13.9631 268.3366 21.7878 12.2046 6.4376 10.1478 0.1489 2.0555 0.4613 27.3068 26.0839 60.4485 102.6905 2.9008 8.9495 92.6725 1.1890 97.7027 13.6848 159.3225 12.5909 100.3254 0.8644 55.3759 155.4871 100.4130 58.5326 205.2396 213.3449 7.6582 131.4535 365.9727 0.5774 149.7361 8.1341 2.4593 6.1179 175.2841 33.8990 449.5275 2099.0580 702.6965 593.4579 57.1395 4.7810 19.9081 45.2115 4.8163 38.7863 76.1704 11.3329 101.8789 1.5920 294.6931 13.5014 -0.01 0.00 0.02 0.00 -0.01 -0.03 0.00 0.00 -0.03 -0.01 -0.00 0.00 -0.01 -0.00 -0.01 -0.01 0.00 -0.00 0.01 -0.04 -0.01 0.00 0.03 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 0.04 -0.26 0.02 0.04 0.27 0.03 -0.01 -0.00 0.00 -0.04 0.06 0.11 0.02 0.03 -0.16 0.02 -0.03 -0.16 -0.04 -0.07 0.12 0.01 0.00 -0.02 0.01 -0.00 -0.02 0.02 -0.33 0.17 0.04 -0.27 0.03 0.09 -0.36 -0.10 0.04 0.28 0.04 0.02 0.34 0.18 0.09 0.37 -0.11 -0.00 -0.04 0.00 -0.04 0.05 -0.07 0.04 0.05 0.07 -0.00 0.05 0.00 0.02 0.01 0.06 -0.02 0.01 -0.06 -0.05 0.06 0.06 0.05 0.06 -0.06 -0.02 0.04 -0.04 0.02 0.04 0.04 0.10 -0.13 0.16 -0.10 -0.12 -0.16 -0.00 -0.00 -0.00 -0.12 0.16 0.20 -0.10 0.13 -0.07 0.10 0.13 0.06 0.12 0.16 -0.20 -0.04 0.04 -0.07 0.04 0.04 0.07 0.15 -0.19 0.29 0.08 -0.10 0.26 0.18 -0.23 0.01 -0.08 -0.10 -0.26 -0.15 -0.18 -0.28 -0.18 -0.22 -0.01 -0.06 0.00 0.18 -0.01 0.00 -0.15 -0.01 0.00 -0.16 -0.01 0.00 -0.17 -0.02 0.00 -0.08 -0.02 0.00 -0.07 -0.03 0.01 0.05 -0.03 -0.00 0.05 -0.01 0.00 -0.14 -0.01 0.00 -0.14 0.16 0.06 0.16 0.17 -0.07 0.16 -0.03 0.00 -0.03 -0.12 -0.02 0.07 -0.11 -0.01 0.11 -0.11 0.01 0.12 -0.13 0.02 0.07 -0.02 0.01 -0.06 -0.02 -0.00 -0.07 0.23 0.08 0.10 0.13 0.06 0.32 0.26 0.09 0.14 0.14 -0.07 0.34 0.24 -0.10 0.09 0.27 -0.11 0.15 -0.00 -0.01 0.00 0.04 -0.05 -0.12 -0.04 -0.05 0.12 0.00 -0.05 -0.00 -0.03 -0.03 0.10 0.03 -0.03 -0.11 0.02 -0.04 0.02 -0.02 -0.04 -0.01 0.02 -0.04 -0.08 -0.03 -0.04 0.07 0.13 0.19 0.06 -0.12 0.18 -0.06 -0.00 -0.02 -0.00 -0.02 -0.14 -0.07 -0.03 -0.10 0.18 0.03 -0.10 -0.17 0.02 -0.14 0.07 0.04 -0.05 -0.15 -0.05 -0.05 0.15 0.19 0.25 -0.11 0.11 0.18 0.17 0.17 0.29 0.15 -0.11 0.17 -0.16 -0.18 0.25 0.11 -0.16 0.28 -0.15 -0.02 0.00 -0.01 0.03 -0.03 0.04 0.03 0.03 0.04 -0.02 -0.00 -0.08 -0.02 -0.00 0.01 -0.02 0.00 0.01 0.05 -0.17 0.03 0.05 0.17 0.03 -0.02 -0.00 -0.02 -0.02 0.00 -0.02 0.00 -0.02 -0.01 0.00 0.02 -0.01 -0.02 -0.00 0.00 -0.01 -0.32 -0.11 0.15 -0.26 0.18 0.15 0.26 0.18 -0.01 0.32 -0.11 0.09 0.02 0.07 0.09 -0.02 0.07 -0.18 0.09 -0.21 0.03 -0.24 -0.00 0.12 0.18 0.15 0.03 0.24 -0.00 -0.18 -0.09 -0.21 0.12 -0.18 0.15 -0.00 0.07 -0.00 -0.04 -0.00 0.17 0.04 -0.00 -0.17 -0.00 -0.00 0.00 -0.07 0.00 0.44 0.07 0.00 -0.44 -0.03 -0.03 0.09 0.03 -0.03 -0.09 0.01 -0.00 -0.10 -0.01 -0.00 0.10 -0.18 -0.05 0.01 0.18 -0.05 -0.01 -0.00 0.01 0.00 -0.00 -0.05 0.05 0.02 -0.04 0.09 -0.02 -0.04 -0.09 0.00 -0.05 -0.06 0.01 -0.01 -0.06 -0.01 -0.01 0.06 -0.30 -0.03 0.01 -0.15 -0.11 -0.12 -0.23 -0.01 0.07 0.15 -0.11 0.12 0.30 -0.03 -0.01 0.23 -0.02 -0.07 -0.02 0.00 -0.17 0.01 -0.00 -0.21 0.01 0.00 -0.21 -0.04 -0.00 -0.02 -0.09 -0.00 0.32 -0.09 0.00 0.33 0.00 -0.00 -0.10 0.00 0.00 -0.10 -0.05 0.00 0.09 -0.05 -0.00 0.09 0.18 0.04 -0.00 0.18 -0.04 -0.00 -0.08 -0.00 0.29 -0.06 -0.01 -0.08 -0.04 -0.01 -0.06 -0.04 0.01 -0.06 -0.06 0.01 -0.08 -0.01 0.01 -0.05 -0.01 -0.01 -0.05 0.25 0.05 -0.06 0.15 0.03 0.17 0.29 0.06 -0.03 0.15 -0.03 0.17 0.25 -0.05 -0.06 0.29 -0.06 -0.03 -0.03 0.00 0.04 0.02 -0.01 -0.11 0.02 0.00 -0.11 -0.10 -0.00 0.48 -0.00 -0.00 -0.12 -0.00 0.00 -0.12 0.02 -0.06 -0.05 0.02 0.06 -0.05 -0.04 0.00 0.10 -0.04 -0.00 0.10 0.08 0.02 -0.03 0.08 -0.02 -0.03 -0.01 -0.00 -0.09 -0.04 -0.12 -0.10 0.05 -0.10 0.03 0.05 0.10 0.03 -0.04 0.13 -0.10 0.08 -0.00 -0.38 0.09 0.00 -0.38 -0.00 0.10 -0.17 0.08 -0.12 0.05 0.20 0.15 0.04 0.08 0.12 0.05 -0.01 -0.10 -0.17 0.21 -0.15 0.05 0.00 0.11 -0.00 -0.02 -0.05 -0.01 0.02 -0.05 0.01 0.00 -0.08 -0.00 -0.02 -0.06 -0.01 0.02 -0.06 0.01 -0.04 0.07 -0.01 0.04 0.07 0.01 0.02 -0.07 0.00 -0.02 -0.07 -0.00 -0.01 0.02 0.01 0.01 0.02 -0.01 0.00 -0.04 0.00 0.03 0.17 0.07 -0.13 0.13 -0.10 0.13 0.13 0.10 -0.03 0.17 -0.07 -0.07 -0.09 -0.01 0.07 -0.09 0.01 0.27 -0.11 0.20 -0.05 0.36 -0.02 -0.23 -0.22 -0.14 0.05 0.36 0.02 -0.27 -0.11 -0.20 0.23 -0.21 0.14 -0.00 0.12 -0.00 -0.07 -0.01 -0.07 0.07 -0.01 0.07 -0.00 -0.02 0.00 0.02 -0.06 -0.04 -0.02 -0.06 0.04 -0.08 0.00 -0.00 0.08 0.00 0.00 -0.02 -0.03 -0.01 0.02 -0.03 0.01 -0.05 -0.02 0.02 0.05 -0.02 -0.02 -0.00 -0.05 -0.00 -0.12 -0.01 0.00 -0.09 -0.00 0.01 0.09 -0.00 -0.01 0.12 -0.01 -0.00 -0.10 -0.03 -0.05 0.10 -0.03 0.05 -0.34 0.10 -0.14 -0.01 -0.40 0.10 0.23 0.21 0.13 0.01 -0.40 -0.10 0.35 0.10 0.14 -0.23 0.21 -0.13 -0.03 -0.00 -0.00 0.02 -0.02 0.02 0.02 0.02 0.02 -0.02 -0.00 0.01 -0.02 -0.00 -0.01 -0.02 0.00 -0.01 0.03 -0.07 0.00 0.03 0.07 0.00 -0.01 -0.00 0.00 -0.01 0.00 0.00 0.02 0.01 -0.01 0.02 -0.01 -0.01 -0.02 0.00 -0.01 0.03 -0.11 -0.04 0.05 -0.09 0.05 0.05 0.09 0.05 0.03 0.11 -0.04 0.06 -0.00 0.01 0.06 -0.00 0.01 0.36 -0.10 0.12 -0.03 0.42 -0.07 -0.27 -0.21 -0.10 -0.03 -0.42 -0.06 0.36 0.10 0.12 -0.27 0.21 -0.10 0.00 -0.04 0.00 0.05 -0.03 0.07 -0.05 -0.03 -0.07 0.00 -0.07 -0.00 -0.05 -0.02 0.02 0.05 -0.02 -0.02 0.05 0.14 -0.02 -0.05 0.14 0.02 0.06 -0.04 0.02 -0.06 -0.04 -0.02 0.05 0.02 -0.02 -0.05 0.02 0.02 0.00 0.00 -0.00 0.16 0.30 0.09 -0.05 0.23 -0.18 0.05 0.23 0.18 -0.16 0.30 -0.09 -0.01 -0.07 0.08 0.01 -0.07 -0.08 -0.19 0.07 -0.06 0.09 -0.28 0.03 0.28 0.14 0.00 -0.09 -0.28 -0.03 0.19 0.07 0.06 -0.28 0.14 -0.00 0.25 0.00 0.03 -0.06 0.00 -0.16 -0.06 -0.00 -0.16 -0.01 -0.00 0.02 0.02 -0.01 0.03 0.02 0.01 0.03 -0.12 -0.11 0.04 -0.12 0.11 0.04 -0.02 -0.00 -0.02 -0.02 0.00 -0.02 -0.13 -0.02 0.05 -0.13 0.02 0.05 0.06 0.00 0.05 -0.25 -0.25 -0.04 -0.06 -0.18 0.19 -0.06 0.18 0.19 -0.25 0.25 -0.04 -0.06 -0.00 -0.22 -0.06 0.00 -0.22 -0.03 -0.05 0.07 -0.14 0.13 -0.03 -0.29 -0.09 0.06 -0.14 -0.13 -0.02 -0.03 0.05 0.07 -0.29 0.09 0.06 0.00 -0.05 0.00 0.09 -0.05 -0.16 -0.09 -0.05 0.16 -0.00 -0.08 -0.00 -0.05 0.09 -0.05 0.05 0.09 0.05 0.03 0.04 0.12 -0.03 0.04 -0.12 0.08 -0.03 -0.04 -0.08 -0.04 0.04 -0.15 -0.00 0.06 0.15 -0.00 -0.06 -0.00 0.13 -0.00 0.01 0.07 0.16 -0.07 0.07 0.08 0.07 0.07 -0.09 -0.01 0.07 -0.16 0.06 -0.07 -0.14 -0.06 -0.07 0.14 -0.34 -0.01 0.13 -0.10 -0.06 -0.23 -0.30 -0.02 0.12 0.10 -0.06 0.23 0.35 -0.01 -0.13 0.31 -0.02 -0.12 0.19 0.00 0.04 -0.08 0.01 0.17 -0.08 -0.01 0.17 -0.18 0.00 -0.04 -0.09 -0.04 -0.04 -0.09 0.04 -0.04 -0.03 0.00 -0.11 -0.03 -0.00 -0.11 -0.13 0.03 0.02 -0.13 -0.03 0.01 0.14 0.01 -0.05 0.14 -0.01 -0.05 -0.03 -0.00 -0.05 0.05 0.05 -0.10 -0.00 0.02 -0.15 -0.00 -0.02 -0.15 0.05 -0.05 -0.10 -0.07 0.03 0.20 -0.06 -0.03 0.20 0.28 0.02 -0.12 0.10 0.02 0.23 0.33 0.04 -0.12 0.10 -0.02 0.23 0.28 -0.02 -0.11 0.32 -0.04 -0.12 0.01 0.00 0.00 0.02 -0.02 -0.06 0.02 0.02 -0.06 -0.02 0.00 0.05 -0.01 -0.00 -0.02 -0.01 0.00 -0.02 0.01 0.00 0.01 0.01 -0.00 0.01 -0.01 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.04 0.02 0.02 -0.03 0.01 -0.01 -0.03 -0.01 -0.01 0.04 -0.02 0.02 -0.10 0.02 0.70 -0.10 -0.02 0.68 -0.03 0.00 0.00 -0.00 -0.01 -0.04 -0.03 0.00 0.01 -0.00 0.01 -0.04 -0.03 -0.00 0.00 -0.03 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.02 0.05 0.00 0.02 -0.05 -0.00 -0.00 0.00 -0.01 -0.01 -0.03 0.01 -0.01 0.03 0.00 0.01 0.00 -0.00 0.01 -0.00 0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.02 -0.01 -0.00 0.03 -0.00 0.02 -0.03 -0.00 -0.02 0.02 -0.01 0.00 0.12 -0.02 -0.68 -0.12 -0.02 0.70 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.05 0.00 -0.00 -0.11 -0.02 0.05 -0.11 0.02 0.05 0.21 0.00 0.04 0.10 0.07 0.00 0.10 -0.07 0.00 -0.15 -0.08 -0.10 -0.15 0.08 -0.10 0.08 -0.07 0.03 0.08 0.07 0.03 0.03 -0.01 -0.01 0.03 0.01 -0.01 0.04 -0.00 -0.02 -0.16 -0.15 -0.16 -0.07 -0.14 -0.01 -0.07 0.14 -0.01 -0.17 0.15 -0.16 -0.23 -0.07 0.22 -0.23 0.07 0.22 0.24 -0.00 -0.10 -0.03 0.06 0.28 0.18 0.01 -0.07 -0.03 -0.06 0.28 0.24 0.00 -0.10 0.18 -0.01 -0.07 -0.00 -0.03 -0.00 -0.09 -0.12 0.06 0.09 -0.12 -0.06 0.00 -0.11 0.00 0.01 0.25 0.01 -0.01 0.25 -0.01 -0.17 -0.05 -0.10 0.17 -0.05 0.10 -0.01 -0.10 0.02 0.01 -0.10 -0.02 0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.26 -0.00 -0.10 0.01 -0.07 -0.21 -0.03 -0.12 0.21 -0.03 0.12 0.10 0.01 0.07 -0.15 -0.20 -0.12 0.15 -0.19 0.12 0.18 0.02 -0.10 -0.04 0.02 0.29 0.19 0.04 -0.05 0.04 0.02 -0.29 -0.18 0.02 0.10 -0.19 0.04 0.05 0.04 -0.00 0.00 0.04 -0.24 0.01 0.04 0.24 0.01 0.04 -0.00 0.01 -0.03 0.04 -0.00 -0.03 -0.04 -0.00 -0.01 -0.03 0.00 -0.01 0.03 0.00 -0.02 -0.13 -0.01 -0.02 0.13 -0.01 -0.01 0.01 0.01 -0.01 -0.01 0.01 -0.08 0.00 -0.00 0.19 0.25 0.20 -0.28 0.13 -0.25 -0.28 -0.13 -0.25 0.19 -0.25 0.20 0.07 -0.25 -0.15 0.07 0.25 -0.15 -0.02 0.05 -0.09 -0.01 -0.00 0.00 -0.02 0.08 0.09 -0.01 0.00 0.00 -0.02 -0.05 -0.09 -0.02 -0.08 0.09 0.00 0.03 -0.00 0.04 -0.13 0.00 -0.04 -0.13 -0.00 -0.00 0.07 0.00 0.21 0.06 0.02 -0.21 0.06 -0.02 0.08 -0.01 0.04 -0.08 -0.01 -0.04 -0.17 -0.00 -0.05 0.17 -0.00 0.05 0.01 0.01 -0.00 -0.01 0.01 0.00 -0.00 -0.07 0.00 0.23 0.25 0.24 -0.15 0.16 -0.22 0.15 0.16 0.22 -0.23 0.25 -0.24 0.19 -0.05 -0.12 -0.19 -0.05 0.12 -0.07 0.05 -0.07 0.04 0.00 -0.15 -0.09 0.07 0.11 -0.04 0.00 0.15 0.07 0.05 0.07 0.09 0.07 -0.11 0.01 -0.00 -0.05 -0.02 0.02 0.10 -0.02 -0.01 0.10 -0.02 -0.00 0.18 0.04 -0.00 -0.21 0.04 0.00 -0.21 -0.01 -0.00 -0.01 -0.01 0.01 -0.01 0.05 0.00 -0.29 0.04 -0.00 -0.29 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.12 0.00 0.81 0.01 -0.01 -0.02 0.01 -0.01 -0.00 0.01 0.01 -0.00 0.01 0.00 -0.01 0.01 0.01 -0.05 0.01 -0.01 -0.05 0.04 -0.00 -0.01 -0.01 0.00 0.05 0.03 0.00 -0.01 -0.01 -0.00 0.05 0.04 0.00 -0.01 0.03 -0.00 -0.01 -0.00 0.00 0.00 0.02 -0.01 -0.16 -0.02 -0.01 0.16 0.00 0.00 0.00 -0.01 0.00 0.17 0.01 0.00 -0.17 0.02 0.01 0.01 -0.02 0.01 -0.01 -0.10 -0.00 0.60 0.10 -0.00 -0.60 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.04 -0.00 0.02 0.00 0.00 0.03 -0.00 0.00 -0.03 0.04 -0.00 -0.02 0.02 -0.03 -0.23 -0.02 -0.03 0.23 -0.06 0.00 0.03 0.02 -0.00 -0.09 -0.06 -0.01 0.02 -0.02 -0.00 0.09 0.06 0.00 -0.03 0.06 -0.01 -0.02 0.00 -0.00 0.00 0.01 0.02 -0.00 -0.01 0.02 0.00 0.00 0.02 -0.00 -0.05 -0.02 -0.01 0.05 -0.02 0.01 -0.02 -0.07 -0.01 0.02 -0.07 0.01 0.02 0.03 0.01 -0.02 0.03 -0.01 -0.01 -0.03 0.01 0.01 -0.03 -0.01 -0.00 0.01 0.00 -0.01 0.19 0.27 -0.04 0.10 -0.35 0.04 0.10 0.35 0.01 0.19 -0.27 0.04 0.04 0.00 -0.04 0.04 -0.00 0.14 0.10 -0.30 -0.05 0.14 0.06 -0.11 0.15 0.25 0.05 0.14 -0.06 -0.14 0.10 0.30 0.11 0.15 -0.25 0.02 0.00 0.00 -0.00 -0.04 -0.01 -0.00 0.04 -0.01 0.05 -0.00 -0.03 -0.02 0.03 -0.04 -0.02 -0.03 -0.04 0.02 0.07 0.01 0.02 -0.06 0.01 -0.02 -0.04 0.06 -0.02 0.04 0.06 0.02 0.03 -0.01 0.02 -0.03 -0.01 -0.09 -0.00 0.02 0.02 -0.19 -0.26 0.03 -0.09 0.35 0.03 0.09 0.34 0.02 0.18 -0.26 -0.05 -0.07 -0.01 -0.05 0.07 -0.01 -0.14 -0.10 0.30 0.05 -0.14 -0.07 0.10 -0.15 -0.25 0.05 0.14 -0.07 -0.14 0.10 0.30 0.10 0.15 -0.24 -0.01 -0.00 -0.00 0.02 0.02 -0.07 0.02 -0.02 -0.07 -0.00 -0.00 -0.25 0.05 -0.03 -0.21 0.05 0.03 -0.21 -0.01 -0.04 -0.00 -0.01 0.04 -0.00 -0.05 0.03 0.37 -0.05 -0.03 0.37 -0.01 -0.02 0.01 -0.01 0.02 0.01 0.03 0.00 0.22 -0.04 0.13 0.19 -0.02 0.07 -0.24 -0.02 -0.07 -0.24 -0.04 -0.13 0.19 0.02 0.03 -0.00 0.02 -0.03 -0.00 0.08 0.07 -0.21 -0.03 0.11 0.02 -0.10 0.11 0.19 -0.03 -0.11 0.02 0.08 -0.07 -0.21 -0.10 -0.11 0.19 -0.04 -0.00 -0.01 0.08 -0.10 0.01 0.08 0.10 0.01 -0.21 -0.00 -0.03 0.07 -0.09 0.01 0.07 0.09 0.01 -0.07 0.01 -0.08 -0.07 -0.01 -0.08 0.02 0.02 0.00 0.02 -0.02 0.00 -0.08 0.03 0.04 -0.08 -0.03 0.04 0.24 0.00 0.03 0.08 -0.08 -0.25 -0.13 -0.06 0.10 -0.13 0.06 0.10 0.08 0.08 -0.25 0.09 -0.10 0.00 0.09 0.10 -0.00 -0.02 -0.07 0.24 -0.10 -0.09 0.33 0.19 -0.08 -0.21 -0.10 0.09 0.33 -0.02 0.07 0.24 0.19 0.08 -0.21 -0.00 -0.00 -0.00 -0.11 0.04 -0.00 0.11 0.04 0.00 0.00 -0.05 0.00 0.00 0.02 -0.00 -0.00 0.02 0.00 0.01 0.01 0.10 -0.01 0.01 -0.10 0.01 -0.05 -0.01 -0.01 -0.05 0.01 0.12 -0.02 -0.08 -0.12 -0.02 0.08 0.00 0.03 -0.00 -0.18 0.00 0.19 0.02 0.02 0.08 -0.02 0.02 -0.08 0.18 0.00 -0.19 -0.21 -0.03 -0.01 0.21 -0.03 0.01 -0.05 0.04 -0.17 0.18 0.02 -0.48 -0.16 0.01 0.09 -0.18 0.02 0.48 0.05 0.04 0.17 0.16 0.01 -0.09 0.02 0.00 0.00 0.08 0.04 -0.00 0.08 -0.04 -0.00 0.14 0.00 0.02 -0.09 -0.03 -0.01 -0.09 0.03 -0.01 0.04 -0.00 -0.10 0.04 0.00 -0.10 0.02 0.03 0.01 0.02 -0.03 0.01 -0.12 0.00 0.09 -0.12 -0.00 0.09 -0.15 -0.00 -0.02 0.14 -0.00 -0.15 0.15 -0.00 -0.15 0.15 0.00 -0.15 0.14 0.00 -0.15 0.17 0.10 0.02 0.17 -0.10 0.02 0.10 -0.01 0.06 -0.19 0.05 0.48 0.10 0.04 0.03 -0.19 -0.05 0.48 0.10 0.01 0.06 0.10 -0.04 0.03 0.02 0.00 0.00 0.02 0.05 -0.01 0.02 -0.05 -0.01 -0.34 -0.00 -0.05 0.21 0.42 0.03 0.21 -0.42 0.03 0.08 0.01 -0.08 0.08 -0.01 -0.08 -0.05 -0.03 -0.00 -0.05 0.03 -0.00 -0.07 -0.00 0.08 -0.07 0.00 0.08 -0.18 -0.00 -0.03 0.13 0.01 -0.10 0.21 0.01 -0.13 0.21 -0.01 -0.13 0.13 -0.01 -0.10 0.04 0.07 0.03 0.04 -0.07 0.03 0.03 0.00 0.05 -0.10 0.04 0.23 -0.00 0.04 0.10 -0.10 -0.04 0.23 0.03 -0.00 0.05 -0.00 -0.04 0.10 -0.00 -0.01 0.00 0.05 -0.08 0.01 -0.05 -0.08 -0.01 -0.00 0.13 -0.00 -0.10 -0.03 -0.01 0.10 -0.03 0.01 -0.13 -0.05 0.07 0.13 -0.05 -0.07 -0.03 0.08 0.00 0.03 0.08 -0.00 0.05 0.04 -0.08 -0.05 0.04 0.08 0.00 0.01 0.00 0.03 0.07 0.12 -0.46 -0.01 0.10 0.46 -0.01 -0.10 -0.03 0.07 -0.12 0.20 0.01 0.00 -0.20 0.01 -0.00 -0.08 -0.04 0.11 0.09 -0.13 -0.17 0.09 -0.10 -0.25 -0.09 -0.13 0.17 0.08 -0.04 -0.11 -0.09 -0.10 0.25 0.01 -0.00 0.00 0.10 0.03 -0.01 0.10 -0.03 -0.01 -0.01 0.00 -0.00 0.01 0.03 0.00 0.01 -0.03 0.00 -0.12 -0.01 0.14 -0.12 0.01 0.14 0.02 0.04 0.01 0.02 -0.04 0.01 -0.02 0.00 -0.14 -0.02 -0.00 -0.14 -0.10 0.00 -0.01 -0.00 0.05 0.16 -0.18 0.02 0.10 -0.18 -0.02 0.10 -0.00 -0.05 0.16 0.25 0.13 0.02 0.25 -0.13 0.02 0.22 -0.04 -0.12 -0.06 -0.03 0.21 0.28 -0.01 -0.29 -0.06 0.03 0.21 0.22 0.04 -0.12 0.28 0.01 -0.30 0.00 0.00 0.00 0.04 0.02 -0.02 -0.04 0.02 0.02 -0.00 -0.04 0.00 0.06 0.00 0.01 -0.06 0.00 -0.01 -0.03 0.04 0.14 0.03 0.04 -0.14 0.03 -0.01 0.00 -0.03 -0.01 -0.00 -0.05 -0.04 -0.12 0.05 -0.04 0.12 -0.00 -0.02 -0.00 -0.01 -0.01 0.09 0.09 0.03 0.12 -0.09 0.03 -0.12 0.01 -0.01 -0.09 0.03 0.01 -0.01 -0.03 0.01 0.01 0.33 -0.03 -0.24 -0.13 0.06 0.34 0.29 0.06 -0.18 0.13 0.06 -0.34 -0.33 -0.03 0.24 -0.29 0.06 0.18 -0.00 -0.00 -0.00 -0.06 -0.03 -0.03 -0.06 0.03 -0.03 -0.02 0.00 -0.00 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.09 0.07 0.08 0.09 -0.07 0.08 -0.00 -0.04 -0.00 -0.00 0.04 -0.00 -0.06 -0.05 -0.05 -0.06 0.05 -0.05 0.06 0.00 0.01 0.04 -0.06 -0.03 0.29 0.03 0.10 0.29 -0.03 0.10 0.04 0.06 -0.03 -0.24 -0.16 -0.05 -0.24 0.16 -0.05 0.27 -0.01 -0.23 -0.13 0.11 0.29 0.17 0.10 0.00 -0.13 -0.10 0.29 0.27 0.01 -0.23 0.17 -0.10 0.00 0.00 -0.01 0.00 -0.16 -0.03 -0.04 0.16 -0.03 0.04 -0.00 0.07 -0.00 -0.13 -0.01 -0.02 0.13 -0.01 0.02 0.17 -0.05 0.06 -0.17 -0.05 -0.06 -0.10 0.00 -0.02 0.10 0.00 0.02 -0.06 0.04 -0.03 0.06 0.04 0.03 -0.00 0.08 -0.00 0.38 0.06 0.07 0.06 0.05 -0.11 -0.06 0.05 0.11 -0.38 0.07 -0.07 -0.21 -0.06 -0.07 0.21 -0.06 0.07 0.11 -0.06 0.13 -0.08 -0.07 0.24 0.20 -0.00 -0.18 0.08 -0.07 -0.24 -0.11 -0.06 -0.13 -0.20 -0.00 0.19 -0.01 -0.00 -0.00 -0.09 0.03 -0.02 -0.09 -0.03 -0.02 0.06 0.00 0.01 -0.01 0.03 -0.00 -0.00 -0.03 -0.00 0.09 -0.10 0.03 0.08 0.10 0.03 -0.05 0.02 -0.00 -0.05 -0.02 -0.00 -0.03 0.08 -0.02 -0.03 -0.08 -0.02 0.11 0.00 0.02 0.34 0.13 0.15 -0.14 0.04 -0.19 -0.14 -0.04 -0.19 0.33 -0.13 0.15 0.06 0.13 -0.02 0.06 -0.14 -0.02 -0.03 -0.06 0.28 -0.01 -0.16 0.11 0.16 -0.08 -0.27 -0.01 0.16 0.11 -0.03 0.06 0.28 0.16 0.08 -0.27 0.00 -0.00 0.00 0.02 -0.10 0.00 -0.02 -0.10 -0.00 -0.00 0.13 -0.00 -0.07 -0.01 -0.01 0.07 -0.01 0.01 0.00 0.12 -0.01 -0.00 0.12 0.01 -0.06 0.02 -0.01 0.06 0.02 0.01 0.00 -0.09 0.01 -0.00 -0.09 -0.01 -0.00 0.02 -0.00 -0.12 -0.13 -0.22 0.12 -0.02 0.26 -0.12 -0.02 -0.26 0.12 -0.13 0.22 -0.13 -0.21 -0.02 0.13 -0.21 0.02 0.10 0.04 -0.30 -0.03 0.18 -0.00 -0.08 0.11 0.26 0.03 0.18 0.00 -0.10 0.04 0.30 0.08 0.11 -0.26 -0.00 0.00 -0.00 -0.02 -0.06 -0.00 0.02 -0.06 0.00 -0.00 0.26 -0.00 0.13 -0.07 0.02 -0.13 -0.07 -0.02 0.04 -0.04 -0.00 -0.04 -0.04 0.00 0.25 -0.00 0.03 -0.25 -0.00 -0.03 -0.00 0.02 -0.00 0.00 0.02 0.00 -0.00 0.12 -0.00 0.00 -0.00 0.06 -0.10 -0.01 -0.05 0.10 -0.01 0.05 -0.00 -0.00 -0.06 -0.45 -0.36 -0.07 0.45 -0.36 0.07 -0.01 -0.02 0.09 0.00 -0.06 0.02 0.00 -0.01 -0.04 -0.00 -0.06 -0.02 0.01 -0.02 -0.09 -0.00 -0.01 0.04 -0.00 -0.00 -0.00 0.02 -0.02 0.00 0.02 0.02 0.00 0.11 0.00 0.02 -0.08 0.12 -0.01 -0.08 -0.12 -0.01 -0.02 0.07 -0.01 -0.02 -0.07 -0.01 -0.11 0.03 -0.01 -0.11 -0.03 -0.01 0.01 -0.06 0.01 0.01 0.06 0.01 0.23 0.00 0.03 0.11 -0.04 -0.20 -0.17 -0.01 0.23 -0.17 0.01 0.23 0.11 0.04 -0.20 0.38 0.23 0.05 0.38 -0.23 0.05 0.03 0.03 -0.19 -0.01 0.12 -0.03 -0.05 0.06 0.17 -0.01 -0.12 -0.03 0.03 -0.03 -0.19 -0.05 -0.06 0.17 -0.00 -0.00 -0.00 -0.02 0.00 -0.01 -0.06 -0.03 -0.01 -0.01 0.01 -0.00 0.04 -0.04 0.01 0.06 0.05 0.01 0.01 0.00 0.00 0.01 -0.01 -0.00 -0.01 0.01 -0.00 0.03 -0.01 0.01 0.00 -0.02 0.01 0.00 0.06 0.02 -0.08 -0.01 -0.01 0.18 0.01 -0.07 -0.11 -0.01 0.06 -0.53 0.03 0.27 0.62 -0.04 -0.28 -0.03 -0.01 -0.01 0.08 -0.12 -0.01 0.02 0.01 -0.05 -0.00 0.02 -0.01 -0.00 0.01 0.03 -0.01 -0.09 -0.04 0.05 -0.02 -0.18 -0.03 -0.05 0.15 -0.00 0.00 -0.00 -0.05 0.03 -0.01 0.01 0.02 0.00 -0.01 -0.02 -0.00 0.04 -0.03 0.01 0.01 0.02 0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 0.03 0.00 0.01 -0.03 -0.00 -0.00 0.01 -0.06 0.02 -0.00 -0.02 -0.00 -0.04 0.02 -0.01 0.60 0.04 -0.26 -0.53 -0.03 0.27 0.19 -0.01 -0.10 -0.17 0.01 0.08 0.10 0.14 -0.01 -0.08 0.08 -0.00 0.05 0.02 -0.17 -0.01 0.09 -0.03 -0.03 0.05 0.15 0.00 0.03 0.01 -0.01 0.01 0.05 0.02 0.02 -0.05 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.01 -0.01 0.00 -0.08 0.00 -0.01 0.02 -0.00 0.01 0.02 0.00 0.08 -0.00 -0.04 -0.08 -0.00 0.04 0.00 0.08 0.00 -0.00 0.08 -0.00 -0.01 -0.01 -0.05 0.01 -0.01 0.05 -0.00 -0.06 -0.00 -0.33 0.02 0.19 -0.40 -0.04 0.20 0.40 -0.04 -0.20 0.33 0.02 -0.20 -0.14 -0.10 -0.01 0.14 -0.10 0.01 -0.03 -0.08 0.14 -0.05 0.02 0.19 -0.05 0.11 0.12 0.05 0.02 -0.20 0.03 -0.08 -0.14 0.05 0.11 -0.12 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 0.03 -0.03 0.01 0.03 0.03 0.01 -0.07 0.01 0.04 -0.07 -0.01 0.04 -0.05 -0.04 -0.01 -0.05 0.04 -0.01 0.00 0.01 0.05 0.00 -0.01 0.05 -0.01 0.00 -0.00 0.25 -0.03 -0.17 0.44 0.05 -0.22 0.44 -0.05 -0.22 0.25 0.03 -0.17 0.16 0.11 0.02 0.16 -0.11 0.02 0.04 0.08 -0.13 0.05 -0.03 -0.21 0.07 -0.11 -0.13 0.05 0.03 -0.21 0.04 -0.08 -0.13 0.07 0.11 -0.13 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.00 -0.00 0.01 -0.00 0.00 0.01 0.00 0.03 -0.00 -0.02 -0.03 -0.00 0.02 0.00 0.03 0.00 -0.00 0.03 -0.00 -0.06 0.01 0.08 0.06 0.01 -0.08 -0.00 -0.03 -0.00 -0.11 0.02 0.07 -0.12 -0.03 0.07 0.12 -0.03 -0.07 0.11 0.02 -0.07 -0.07 -0.05 -0.01 0.07 -0.05 0.01 0.27 0.10 -0.25 0.03 -0.07 -0.38 0.27 -0.12 -0.23 -0.03 -0.07 0.38 -0.27 0.11 0.25 -0.28 -0.12 0.23 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 0.03 -0.02 0.00 0.03 0.02 0.00 -0.03 0.01 0.03 -0.03 -0.01 0.03 -0.03 -0.01 -0.00 -0.03 0.01 -0.00 0.06 -0.01 -0.08 0.06 0.01 -0.08 -0.01 0.00 -0.00 0.09 -0.03 -0.08 0.16 0.03 -0.09 0.16 -0.03 -0.09 0.09 0.03 -0.07 0.08 0.06 0.01 0.08 -0.06 0.01 -0.27 -0.10 0.25 -0.03 0.07 0.38 -0.28 0.11 0.22 -0.03 -0.07 0.37 -0.27 0.10 0.25 -0.27 -0.11 0.22 0.01 0.00 0.00 0.03 0.03 -0.00 0.03 -0.03 -0.00 -0.04 -0.00 -0.01 -0.11 0.07 -0.02 -0.11 -0.07 -0.02 -0.06 -0.03 0.04 -0.06 0.03 0.04 0.11 0.04 0.02 0.11 -0.04 0.02 0.03 0.00 0.00 0.03 -0.00 0.00 0.06 -0.00 0.01 0.42 -0.04 -0.22 0.02 0.04 -0.15 0.02 -0.04 -0.15 0.41 0.03 -0.21 -0.36 -0.24 -0.07 -0.35 0.24 -0.07 -0.06 0.03 -0.04 0.03 -0.03 0.03 -0.12 -0.06 0.01 0.03 0.03 0.03 -0.06 -0.03 -0.04 -0.12 0.06 0.01 0.00 -0.00 0.00 -0.02 0.01 0.01 0.02 0.01 -0.01 -0.00 0.07 -0.00 0.01 -0.06 0.00 -0.01 -0.06 -0.00 0.05 0.02 -0.04 -0.05 0.02 0.04 -0.02 -0.11 -0.00 0.02 -0.11 0.00 -0.02 -0.00 -0.01 0.02 -0.00 0.01 0.00 0.16 0.00 -0.32 0.06 0.20 -0.09 -0.06 0.18 0.09 -0.06 -0.18 0.33 0.06 -0.20 0.40 0.29 0.08 -0.40 0.30 -0.08 0.05 -0.03 0.04 -0.03 0.03 -0.01 0.09 0.06 0.00 0.03 0.03 0.01 -0.05 -0.03 -0.04 -0.09 0.06 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.01 -0.01 -0.00 -0.00 -0.02 -0.00 0.01 -0.01 0.00 -0.01 -0.01 -0.00 0.01 0.01 0.03 -0.01 0.01 -0.04 0.01 0.02 0.00 -0.01 0.02 -0.00 -0.01 -0.01 -0.00 0.01 -0.02 0.00 0.00 0.02 0.00 -0.12 -0.28 -0.22 -0.13 0.18 -0.31 0.13 0.18 0.31 0.12 -0.29 0.22 0.07 0.05 0.01 -0.07 0.05 -0.01 0.02 -0.10 0.18 -0.00 0.16 -0.18 0.23 0.19 0.10 0.00 0.16 0.18 -0.02 -0.10 -0.18 -0.23 0.19 -0.10 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.03 -0.01 0.00 -0.03 -0.00 -0.03 0.00 -0.00 0.03 0.00 0.02 0.02 0.01 0.01 -0.02 0.01 0.01 -0.00 0.00 0.11 0.28 0.22 0.15 -0.17 0.30 0.15 0.17 0.30 0.10 -0.27 0.21 0.00 0.01 -0.00 0.00 -0.01 -0.00 -0.01 0.10 -0.19 0.01 -0.18 0.18 -0.25 -0.20 -0.10 0.01 0.17 0.18 -0.01 -0.10 -0.19 -0.25 0.20 -0.10 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 0.01 0.00 -0.01 -0.02 -0.01 0.01 -0.02 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.03 0.01 -0.01 -0.03 -0.01 -0.00 -0.02 -0.00 0.07 0.14 0.12 0.10 -0.09 0.10 -0.10 -0.09 -0.10 -0.07 0.14 -0.13 -0.05 -0.03 -0.00 0.05 -0.03 0.00 -0.34 0.02 0.03 -0.06 0.45 -0.05 0.30 0.03 -0.08 0.06 0.46 0.05 0.34 0.02 -0.03 -0.30 0.04 0.09 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.02 -0.02 -0.01 0.02 -0.02 0.01 -0.01 0.00 0.01 0.01 0.00 0.01 -0.03 0.01 0.01 0.03 0.01 0.01 -0.00 0.00 0.08 0.16 0.14 0.11 -0.10 0.12 0.11 0.10 0.12 0.08 -0.16 0.14 -0.02 -0.01 -0.00 -0.02 0.01 -0.00 -0.34 0.02 0.03 -0.06 0.45 -0.05 0.30 0.03 -0.08 -0.05 -0.44 -0.05 -0.33 -0.02 0.03 0.29 -0.03 -0.08 -0.00 0.00 -0.00 0.01 0.01 -0.00 -0.01 0.01 0.00 0.00 0.02 0.00 -0.01 0.01 -0.00 0.01 0.01 0.00 -0.03 -0.01 -0.02 0.04 -0.01 0.02 -0.00 -0.02 -0.00 0.00 -0.02 0.00 -0.02 -0.00 -0.02 0.02 -0.00 0.02 -0.00 -0.03 -0.00 0.14 0.17 0.08 0.12 -0.11 0.14 -0.13 -0.11 -0.14 -0.14 0.17 -0.09 -0.07 -0.05 -0.01 0.07 -0.05 0.01 0.26 -0.18 0.28 0.03 -0.10 -0.21 0.11 0.28 0.23 -0.03 -0.10 0.21 -0.27 -0.18 -0.28 -0.11 0.29 -0.24 0.00 0.00 0.00 0.01 0.01 -0.00 0.01 -0.01 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.04 -0.01 -0.02 -0.04 0.01 -0.02 0.01 -0.02 0.00 0.01 0.02 0.00 -0.02 0.00 -0.02 -0.02 -0.00 -0.02 0.01 -0.00 0.00 0.14 0.18 0.09 0.16 -0.11 0.15 0.16 0.11 0.14 0.14 -0.18 0.09 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.27 -0.17 0.28 0.03 -0.12 -0.20 0.09 0.28 0.24 0.03 0.11 -0.20 0.27 0.17 0.28 0.09 -0.28 0.24 0.00 0.00 0.00 -0.06 0.03 -0.01 -0.06 -0.03 -0.01 -0.12 -0.00 -0.02 -0.08 -0.00 -0.01 -0.08 0.00 -0.01 0.02 0.01 0.00 0.02 -0.01 0.00 0.17 -0.19 0.03 0.17 0.19 0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.04 -0.00 0.01 -0.10 -0.09 -0.04 -0.11 0.06 -0.06 -0.11 -0.06 -0.06 -0.10 0.09 -0.04 0.46 0.40 0.07 0.46 -0.40 0.07 -0.02 0.00 -0.01 -0.01 0.01 0.04 -0.01 -0.01 -0.00 -0.01 -0.01 0.04 -0.02 -0.00 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.11 -0.13 -0.01 0.11 -0.13 0.01 0.00 -0.12 0.00 0.03 -0.04 0.00 -0.03 -0.04 -0.00 -0.02 0.03 -0.01 0.02 0.03 0.01 0.08 0.19 0.01 -0.08 0.19 -0.01 0.01 0.01 0.00 -0.01 0.01 -0.00 -0.00 0.07 -0.00 0.02 0.15 0.08 0.41 -0.09 0.09 -0.41 -0.09 -0.09 -0.02 0.15 -0.08 0.38 0.20 0.04 -0.38 0.20 -0.04 0.04 -0.01 0.04 0.02 -0.06 -0.06 -0.03 0.03 0.04 -0.02 -0.06 0.06 -0.04 -0.01 -0.04 0.03 0.03 -0.04 0.00 -0.00 0.00 0.11 0.06 0.02 -0.11 0.06 -0.02 0.00 -0.18 0.00 0.06 -0.18 0.01 -0.06 -0.18 -0.01 -0.04 -0.02 -0.00 0.04 -0.02 0.00 -0.15 0.10 -0.02 0.15 0.10 0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.39 -0.00 0.13 0.05 -0.01 -0.03 -0.03 0.01 0.03 -0.03 -0.01 -0.13 0.05 0.01 -0.44 -0.31 -0.07 0.44 -0.31 0.07 0.01 -0.00 0.01 0.01 0.00 -0.05 0.02 0.01 0.01 -0.01 0.00 0.05 -0.01 -0.00 -0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 -0.15 -0.18 -0.02 -0.15 0.18 -0.02 -0.02 -0.00 -0.00 -0.01 0.03 -0.00 -0.01 -0.03 -0.00 0.00 0.03 -0.01 0.00 -0.03 -0.01 0.16 0.27 0.02 0.16 -0.27 0.02 0.01 0.00 0.00 0.01 -0.00 0.00 -0.07 -0.00 -0.01 -0.03 0.08 0.05 0.33 -0.05 0.06 0.33 0.05 0.06 -0.03 -0.08 0.05 0.41 0.20 0.05 0.41 -0.20 0.05 0.02 0.00 0.01 0.02 -0.04 -0.02 -0.03 0.00 0.02 0.02 0.04 -0.02 0.02 -0.00 0.01 -0.03 -0.00 0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.00 0.03 -0.02 0.00 0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.05 -0.32 -0.14 0.40 0.06 0.07 -0.14 0.29 -0.26 0.43 -0.06 0.08 -0.05 0.34 -0.15 -0.15 -0.31 -0.28 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.00 0.03 0.02 -0.00 -0.03 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.05 -0.33 -0.15 0.43 0.06 0.08 -0.15 0.31 -0.28 -0.41 0.06 -0.07 0.05 -0.31 0.14 0.14 0.29 0.26 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.05 0.02 -0.01 0.04 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.00 0.17 -0.35 0.32 0.08 0.50 0.22 -0.06 0.42 -0.19 -0.14 -0.30 -0.27 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.07 -0.03 -0.12 -0.02 -0.02 -0.02 0.05 -0.05 0.10 -0.02 0.02 0.01 -0.06 0.02 0.02 0.04 0.04 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.04 0.02 -0.01 0.05 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.01 0.00 -0.01 -0.00 0.00 0.00 -0.14 0.30 -0.27 -0.06 -0.42 -0.19 -0.08 0.50 -0.22 -0.16 -0.35 -0.31 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.06 0.03 0.11 0.02 0.02 0.02 -0.04 0.04 0.12 -0.02 0.02 0.01 -0.07 0.03 0.02 0.05 0.04 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.02 0.00 0.00 0.03 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.03 -0.03 0.02 -0.04 -0.05 -0.03 0.00 -0.00 0.00 0.04 -0.08 0.08 -0.03 -0.18 -0.08 0.04 -0.28 0.13 -0.06 -0.13 -0.12 -0.00 0.00 -0.00 0.00 0.00 0.00 0.03 0.14 0.07 -0.26 -0.04 -0.04 -0.12 0.27 -0.24 0.39 -0.07 0.06 -0.04 0.22 -0.11 0.19 0.41 0.38 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.03 0.00 -0.00 -0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.04 -0.05 0.03 0.03 0.03 0.02 -0.00 -0.00 -0.00 0.07 -0.13 0.13 -0.05 -0.28 -0.13 -0.03 0.18 -0.08 0.04 0.09 0.08 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.04 0.23 0.11 -0.38 -0.07 -0.06 -0.19 0.41 -0.38 -0.24 0.04 -0.04 0.03 -0.15 0.08 -0.12 -0.27 -0.24 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.02 -0.01 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.04 -0.04 -0.02 -0.04 0.04 -0.02 0.00 -0.00 -0.00 0.09 -0.19 0.18 -0.01 -0.06 -0.03 -0.01 0.06 -0.03 0.09 0.20 0.18 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.05 0.42 0.19 0.42 0.06 0.07 0.01 -0.04 0.03 0.44 -0.06 0.07 0.05 -0.43 0.19 0.01 0.05 0.03 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.02 -0.01 0.01 0.02 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.04 -0.04 -0.02 0.04 -0.04 0.02 0.00 0.00 -0.00 0.10 -0.20 0.19 -0.01 -0.08 -0.04 0.01 -0.08 0.04 -0.09 -0.20 -0.18 -0.00 0.00 -0.00 0.00 0.00 0.00 0.05 0.43 0.19 0.42 0.06 0.07 0.01 -0.04 0.03 -0.41 0.05 -0.06 -0.05 0.42 -0.19 -0.01 -0.04 -0.03 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.06 0.01 -0.01 -0.05 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.04 0.00 0.00 -0.04 -0.00 0.00 -0.00 0.00 -0.14 0.29 -0.28 0.06 0.37 0.17 -0.05 0.35 -0.16 0.13 0.28 0.26 0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.04 0.30 0.14 0.04 -0.00 0.01 -0.08 0.17 -0.16 -0.04 -0.00 -0.01 -0.04 0.28 -0.13 0.07 0.16 0.15 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.05 -0.01 -0.01 -0.06 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.04 -0.00 -0.00 -0.04 -0.00 -0.00 -0.00 -0.00 0.13 -0.28 0.26 -0.05 -0.35 -0.16 -0.06 0.37 -0.17 0.14 0.30 0.28 -0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.04 -0.27 -0.13 -0.03 0.00 -0.01 0.08 -0.16 0.15 -0.04 -0.00 -0.01 -0.04 0.29 -0.13 0.08 0.17 0.16 -0.00 -0.00 -0.00 0.03 -0.04 0.01 -0.03 -0.04 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.01 0.01 0.00 -0.38 0.56 -0.09 0.40 0.59 0.10 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.03 -0.04 0.01 0.03 0.04 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.40 0.59 -0.10 -0.38 -0.56 -0.09 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 17 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 298.150 1.00000 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 17 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 34.96885 14.00307 14.00307 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 201.07812 2266.24446 3576.42886 5514.87912 0.99994 -2.0E-5 -0.01127 2.0E-5 1.0 1.0E-5 0.01127 -1.0E-5 0.99994 asymmetric 1 0.03822 0.02422 0.01571 0.79636 0.50462 0.32725 529996.4 46.14 61.64 91.40 93.97 211.74 249.39 254.40 269.00 271.64 334.22 358.69 446.31 504.11 618.50 620.49 714.82 722.67 757.92 771.16 911.01 963.19 966.18 1065.68 1155.38 1162.96 1173.79 1229.50 1315.86 1351.25 1419.50 1476.60 1561.18 1575.96 1606.70 1655.96 1659.60 1713.17 1811.17 1827.06 1919.50 1919.57 1980.48 1988.30 2021.31 2022.87 2040.58 2045.62 2114.73 2117.50 2127.04 2128.66 2143.67 2148.07 2220.47 2238.09 2305.01 2333.81 4352.12 4352.59 4406.33 4406.50 4442.36 4442.43 4454.45 4454.99 4481.44 4481.63 5198.12 5199.72 0.201865 0.215443 0.216387 0.159885 -1007.995871 -1007.982293 -1007.981349 -1008.037851 135.193 48.790 118.919 0.000 0.000 0.000 0.889 2.981 41.800 0.889 2.981 32.169 133.415 42.828 44.950 1 0.594 1.983 5.697 2 0.595 1.980 5.123 3 0.597 1.972 4.345 4 0.597 1.971 4.290 5 0.617 1.906 2.709 6 0.627 1.875 2.399 7 0.628 1.871 2.362 8 0.632 1.858 2.258 9 0.633 1.855 2.240 10 0.653 1.792 1.861 11 0.662 1.764 1.735 12 0.699 1.654 1.361 13 0.727 1.574 1.165 14 0.791 1.405 0.859 15 0.792 1.402 0.855 16 0.852 1.257 0.666 17 0.858 1.245 0.652 18 0.882 1.191 0.594 19 0.891 1.170 0.574 0.287168e-73 -73.541864 -169.336400 0.203938e+20 19.309499 44.461763 0.107064e-87 -87.970357 -202.559233 1 0.645555e+01 0.809933 1.864940 2 0.482832e+01 0.683796 1.574498 3 0.324947e+01 0.511812 1.178492 4 0.315961e+01 0.499633 1.150448 5 0.137896e+01 0.139552 0.321331 6 0.116138e+01 0.064974 0.149609 7 0.113717e+01 0.055824 0.128540 8 0.107166e+01 0.030058 0.069212 9 0.106054e+01 0.025527 0.058778 10 0.847029e+00 -0.072102 -0.166020 11 0.783121e+00 -0.106171 -0.244468 12 0.609512e+00 -0.215018 -0.495097 13 0.526448e+00 -0.278645 -0.641603 14 0.405360e+00 -0.392159 -0.902980 15 0.403618e+00 -0.394030 -0.907287 16 0.331735e+00 -0.479209 -1.103420 17 0.326551e+00 -0.486048 -1.119168 18 0.304506e+00 -0.516403 -1.189063 19 0.296716e+00 -0.527659 -1.214979 0.760336e+05 4.881006 11.238931 1 0.697488e+01 0.843537 1.942315 2 0.535414e+01 0.728690 1.677870 3 0.378771e+01 0.578377 1.331762 4 0.369892e+01 0.568075 1.308042 5 0.196681e+01 0.293763 0.676414 6 0.176444e+01 0.246606 0.567832 7 0.174224e+01 0.241107 0.555169 8 0.168257e+01 0.225972 0.520320 9 0.167250e+01 0.223365 0.514317 10 0.148359e+01 0.171315 0.394468 11 0.142913e+01 0.155071 0.357064 12 0.128836e+01 0.110036 0.253367 13 0.122605e+01 0.088508 0.203797 14 0.114367e+01 0.058302 0.134246 15 0.114258e+01 0.057886 0.133288 16 0.110004e+01 0.041408 0.095346 17 0.109719e+01 0.040282 0.092752 18 0.108543e+01 0.035600 0.081973 19 0.108141e+01 0.033991 0.078268 0.100000e+01 0.000000 0.000000 0.112073e+09 8.049501 18.534661 0.239327e+07 6.378992 14.688171 anol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.9089 -0.0012 -0.6023 6.9351 -92.5601 -66.0565 -86.5306 -0.0030 0.6715 0.0016 -10.8443 15.6592 -4.8149 -0.0030 0.6715 0.0016 -45.4403 -0.0279 -1.1808 -34.6160 0.0041 -6.4321 0.9311 -0.0013 -7.4331 0.0018 -2539.8173 -1396.7134 -241.9151 -0.0038 23.0134 -0.0106 0.0052 9.5446 -0.0049 -685.4313 -468.3084 -324.7651 0.0018 15.6695 0.0007 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1008.197736 4.774E-9 1.01E-5 0.201865 0.215443 -1007.982293 -1007.9813488 -1008.0378511 -8.0379699,11.6375167,-3.5995467,-0.0332923,-0.5991603,0.2656557 C01 [X(C7H12Cl1N5)] -2.7227509 -0.0089749 0.1762547 -1.3744875 -0.0052799 0.1442125 -0.0056526 -0.1108148 0.0011443 0.1652326 0.0011897 -0.1586272 -1.0647252 0.7027926 -0.0679641 0.8297586 -1.7396631 -0.0919781 0.0801722 -0.2907472 -0.6050184 -1.0578103 -0.697131 -0.0926953 -0.8288987 -1.7582755 0.051747 0.0505782 0.2520498 -0.5931841 -0.8935266 0.0026289 0.0623092 0.0030819 -2.5625352 -0.0372412 0.0351142 -0.0372586 -0.4052863 -2.1146613 -0.8615355 0.1651287 -0.4826157 -1.7205877 0.0320291 0.2278669 0.0861984 -0.3456488 -2.1205341 0.8534485 0.1951062 0.4726605 -1.7089896 -0.0786465 0.2448918 -0.1324969 -0.3513755 0.8977022 -0.3551915 0.0896756 -0.0827163 0.2919871 -0.0022514 -0.0214746 0.1549351 0.3757852 0.8955622 0.3547734 0.1022485 0.0860845 0.2990559 -0.0000435 -0.0178091 -0.1580088 0.3704173 2.0183248 -0.6330464 -0.1776263 -0.7397043 2.9918623 0.0855834 -0.2203987 0.1494501 0.4134907 2.0122179 0.6345294 -0.1555465 0.7424722 3.0031567 0.0033393 -0.1944258 -0.0609912 0.408376 -0.0422363 0.1091583 -0.0463051 0.0119837 0.1058234 -0.0275874 -0.0685071 -0.0901811 -0.0381588 -0.0416846 -0.1082943 -0.0501699 -0.0103135 0.1012182 0.0320943 -0.0692983 0.0945761 -0.034067 2.8421808 0.0065301 -0.3225334 0.0071435 2.4215953 0.0373702 -0.3587925 0.0372452 0.2261514 -0.0298069 0.0392107 0.0023631 -0.0715448 0.0174154 0.1253468 0.0292939 0.0777353 -0.0349741 -0.0081961 0.0507988 -0.0258242 0.0679176 -0.1155953 -0.1236819 -0.0046339 -0.1046462 0.0251902 -0.0077131 -0.049502 -0.028119 -0.0673198 -0.123666 0.1184999 -0.0073999 0.0995858 0.0327073 -0.0297707 -0.0393413 0.0015141 0.0703479 0.0244467 -0.1232445 0.0319618 -0.0755763 -0.0416343 0.1404427 0.1007725 0.0311109 0.0198236 0.3486465 0.0126819 0.037082 0.041474 0.3612886 0.1409917 -0.1027343 0.0276599 -0.0219975 0.3499652 -0.0129806 0.0364816 -0.0420195 0.3594035 0.0857756 0.0396476 0.0117662 0.0184841 -0.1027548 -0.1129115 -0.0089025 -0.076621 0.0091157 -0.2179808 0.0882645 0.0067543 0.0365419 0.1018337 -0.0029551 0.0129232 0.0340341 0.058095 0.0510543 -0.0951414 0.0547856 -0.0583218 -0.0577844 0.1295364 0.0078836 0.1033966 -0.0483603 -0.2174282 -0.0898708 0.0035671 -0.0383793 0.1022666 0.0044711 0.0116479 -0.0325472 0.0570778 0.0859722 -0.0392473 0.0099633 -0.017402 -0.1093722 0.1089688 -0.0098638 0.0725512 0.0154046 0.0503374 0.0937602 0.0586186 0.0585664 -0.0492344 -0.129291 0.0103762 -0.1033273 -0.0561685 216.7487305|0.1208357|213.3647825|-6.3925797|1.5934047|120.7496078 0.000021520 0.000000116 -0.000002570 -0.000013882 -0.000005911 0.000006342 -0.000011985 0.000005626 0.000001738 0.000019871 0.000000605 -0.000010152 0.000010931 0.000008387 -0.000004970 0.000011381 -0.000008095 -0.000006876 0.000025137 -0.000002994 -0.000025054 0.000023791 0.000004663 -0.000024457 -0.000018874 -0.000002390 0.000014618 -0.000018351 0.000000252 0.000010787 0.000007141 0.000002119 0.000021282 0.000007459 -0.000001059 0.000020399 -0.000028016 0.000000035 0.000004420 -0.000006014 0.000001050 0.000005976 -0.000004565 0.000001711 0.000005709 -0.000003984 -0.000002322 0.000003966 -0.000006387 -0.000001647 0.000007695 -0.000000777 0.000003157 -0.000002314 -0.000000476 -0.000003001 0.000002365 -0.000001681 -0.000001858 -0.000005947 -0.000004088 -0.000000568 -0.000003164 -0.000001006 0.000001644 -0.000006065 -0.000004008 0.000000501 -0.000002727 -0.000002089 0.000001487 -0.000005294 -0.000001048 -0.000001505 -0.000005707 189.56139999999994 AuxInfo=1/0/N:7;8;9;10;11;12;13;1;2;3;4;5;6;14;15;16;17;18;19;20;21;22;23;24;25/rA:25nCl0N0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6237,.0119,-.2123;-.6831,2.3028,.4051;-.6729,-2.3181,.3251;-.7544,-.0075,.3504;1.3134,-1.186,.0741;1.3081,1.1889,.1153;-2.1313,2.4619,.5269;-2.1204,-2.4878,.4407;-.0464,1.1282,.2884;-.0414,-1.1373,.2492;-2.861,2.3829,-.8131;-2.8499,-2.3668,-.8962;1.8651,.0039,.0219;-2.5064,1.6976,1.2096;-2.3003,3.4335,.9955;-2.2852,-3.4754,.8762;-2.4992,-1.7486,1.1486;-.1125,3.1289,.292;-.0987,-3.1372,.1831;-2.7131,1.4059,-1.2795;-3.9346,2.5321,-.663;-2.5003,3.1541,-1.4999;-3.9229,-2.5258,-.7518;-2.7063,-1.374,-1.3293;-2.4855,-3.1128,-1.6084; Gaussian 16 12-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(C7H12ClN5)] 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 0 189.56139999999994 AuxInfo=1/0/N:7;8;9;10;11;12;13;1;2;3;4;5;6;14;15;16;17;18;19;20;21;22;23;24;25/rA:25nCl0N0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6237,.0119,-.2123;-.6831,2.3028,.4051;-.6729,-2.3181,.3251;-.7544,-.0075,.3504;1.3134,-1.186,.0741;1.3081,1.1889,.1153;-2.1313,2.4619,.5269;-2.1204,-2.4878,.4407;-.0464,1.1282,.2884;-.0414,-1.1373,.2492;-2.861,2.3829,-.8131;-2.8499,-2.3668,-.8962;1.8651,.0039,.0219;-2.5064,1.6976,1.2096;-2.3003,3.4335,.9955;-2.2852,-3.4754,.8762;-2.4992,-1.7486,1.1486;-.1125,3.1289,.292;-.0987,-3.1372,.1831;-2.7131,1.4059,-1.2795;-3.9346,2.5321,-.663;-2.5002,3.1541,-1.4999;-3.9229,-2.5258,-.7518;-2.7063,-1.374,-1.3293;-2.4855,-3.1128,-1.6084; oldchk=/home/davidvar/Almacen/Triazines/Simazine/gaussian/octanol/CONF3/opt-b3l #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 Simazine/ CONF3 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 35 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 3 2 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 379 A 366 A 366 581 379 53 53 898.7381073505 25 25 25 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 -0.0199850380 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.917155 0.000000 4.917150 4.621609 0.000000 4.414127 2.312101 2.312124 0.000000 2.618124 4.033245 2.299981 2.395930 0.000000 2.618124 2.299986 4.033261 2.395935 2.375192 0.000000 6.298385 1.462007 5.001623 2.832918 5.037653 3.690521 0.000000 6.298374 5.001676 1.462001 2.832980 3.690507 5.037694 4.950449 0.000000 3.868646 1.341181 3.502978 1.339783 2.692617 1.366860 2.486508 4.171346 0.000000 3.868650 3.502958 1.341191 1.339780 1.366861 2.692624 4.171283 2.486519 2.265878 0.000000 6.930624 2.496689 5.308675 3.391976 5.563153 4.434966 1.527797 5.083637 3.272541 4.633601 0.000000 6.930591 5.309753 2.496662 3.392835 4.434922 5.563710 5.085068 1.527799 4.634449 3.272816 4.750372 0.000000 1.774155 3.453278 3.453282 2.640003 1.312633 1.312632 4.718917 4.718926 2.233549 2.233555 5.356517 5.356714 0.000000 6.514729 2.082724 4.502214 2.591403 4.918824 4.000851 1.091267 4.272895 2.687831 3.877574 2.164804 4.590395 4.836226 0.000000 6.946952 2.059678 6.014880 3.827127 5.936913 4.339795 1.091862 5.949939 3.300684 5.152886 2.165492 6.125703 5.482729 1.761141 0.000000 6.946979 6.014646 2.059712 3.826971 4.339826 5.936819 5.949551 1.091867 5.152733 3.300639 6.124059 2.165508 5.482709 5.188449 6.909938 0.000000 6.514658 4.501665 2.082679 2.590905 4.000778 4.918525 4.272072 1.091256 3.877139 2.687608 4.587842 2.164805 4.836065 3.446811 5.188228 1.761134 0.000000 4.891823 1.010378 5.475885 3.202017 4.549624 2.411097 2.139085 5.966674 2.001835 4.267079 3.054816 6.253646 3.708052 2.936189 2.318180 6.977013 5.497319 0.000000 4.891771 5.475851 1.010383 3.202008 2.411055 4.549594 5.966598 2.139046 4.267059 2.001818 6.252511 3.054115 3.708013 5.497863 6.977229 2.318493 2.936414 6.267138 0.000000 6.575525 2.786267 4.539286 2.913934 4.976191 4.261809 2.171795 4.297762 3.105980 3.992867 1.092647 3.794530 4.961779 2.514596 3.075297 5.353193 3.986503 3.493101 5.441889 0.000000 7.980137 3.430078 5.927830 4.194103 6.473661 5.467735 2.161573 5.450528 4.241980 5.427138 1.094300 5.022939 6.363737 2.498474 2.496820 6.417103 4.864851 3.984531 6.897184 1.772141 0.000000 7.002469 2.766877 6.051041 4.058059 5.988127 4.579832 2.173232 5.978397 3.650207 5.246144 1.093915 5.564820 5.594282 3.076101 2.518912 7.045741 5.572387 2.985414 6.941272 1.774923 1.773334 0.000000 7.980100 5.928757 3.430066 4.194772 5.467694 6.474119 5.451801 2.161588 5.427835 4.242181 5.022584 1.094300 6.363890 4.867317 6.418687 2.496847 2.498502 6.898167 3.984018 4.147293 5.058686 5.902993 0.000000 6.575449 4.540913 2.786220 2.915199 4.261719 4.976965 4.299990 2.171805 3.994112 3.106327 3.795261 1.092652 4.962021 3.990037 5.355504 3.075317 2.514602 5.443550 3.492261 2.780277 4.148498 4.535991 1.772144 0.000000 7.002466 6.052427 2.766871 4.059126 4.579819 5.988905 5.980198 2.173242 5.247249 3.650607 5.565610 1.093916 5.594593 5.575123 7.047657 2.518944 3.076103 6.942777 2.984430 4.536363 5.904151 6.267924 1.773330 1.774916 0.000000 C7H12ClN5 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 0 189.56139999999994 AuxInfo=1/0/N:7;8;9;10;11;12;13;1;2;3;4;5;6;14;15;16;17;18;19;20;21;22;23;24;25/rA:25nCl0N0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7309,.0004,.3122;-.5567,-2.311,-.3607;-.5572,2.3106,-.3614;-.6336,-.0002,-.3481;1.4251,1.1877,-.0465;1.4255,-1.1875,-.0462;-2.0015,-2.4756,-.5119;-2.0021,2.4748,-.5121;.075,-1.1331,-.2505;.0747,1.1328,-.2508;-2.761,-2.3749,.8099;-2.761,2.3755,.8102;1.9779,.0001,.0388;-2.3627,-1.7242,-1.216;-2.158,-3.4556,-.9671;-2.1591,3.4543,-.9684;-2.3636,1.7226,-1.2152;.0129,-3.1337,-.2205;.0121,3.1334,-.221;-2.6255,-1.3896,1.2623;-3.8307,-2.5292,.6385;-2.4142,-3.1332,1.5179;-3.8308,2.5294,.6391;-2.6251,1.3907,1.2636;-2.414,3.1347,1.5172; 0.7963577 0.5046210 0.3272495 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= 366 RedAO= T EigKep= 2.19D-05 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 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= 377 377 377 377 377 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -1008.19773596578 -1008.19773597 1 1.004751242969e+03 -4.167136220708e+03 1.255476796533e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324326197 LenY= 11324182115 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. PT102S 2023-03-12T22:37:08.000 -101.55765 -14.34358 -14.34358 -14.31666 -14.31664 -14.30859 -10.30612 -10.29218 -10.29218 -10.20493 -10.20492 -10.15684 -10.15683 -9.47267 -7.23700 -7.22788 -7.22698 -1.04634 -0.97696 -0.95476 -0.89514 -0.88281 -0.84045 -0.75970 -0.75832 -0.67752 -0.66688 -0.62907 -0.60910 -0.57080 -0.56990 -0.49740 -0.49268 -0.47781 -0.46963 -0.44482 -0.43615 -0.43180 -0.42279 -0.41222 -0.39160 -0.37575 -0.37563 -0.37045 -0.35761 -0.35129 -0.34735 -0.32951 -0.30695 -0.28739 -0.27890 -0.25358 -0.24677 -0.02999 -0.01501 0.00202 0.00923 0.01679 0.01902 0.02403 0.03750 0.04149 0.04447 0.04689 0.05557 0.06717 0.07019 0.07885 0.08056 0.08325 0.08671 0.08781 0.09614 0.09995 0.11070 0.11226 0.11795 0.12762 0.12829 0.13301 0.13493 0.13646 0.14518 0.15834 0.16335 0.16525 0.17203 0.17339 0.18085 0.18708 0.18772 0.19376 0.19485 0.20184 0.20952 0.21021 0.21717 0.22375 0.22813 0.23113 0.23412 0.23448 0.23696 0.24344 0.24717 0.25315 0.25383 0.26260 0.27114 0.27443 0.28165 0.28294 0.29237 0.29618 0.30219 0.30773 0.31135 0.31934 0.32128 0.33406 0.34215 0.34534 0.35006 0.36315 0.36323 0.36538 0.38728 0.38758 0.40995 0.41163 0.41739 0.42844 0.44578 0.45416 0.45709 0.46834 0.47713 0.48770 0.50396 0.52216 0.52219 0.54888 0.56539 0.57143 0.58031 0.58827 0.60397 0.61153 0.61924 0.63076 0.64389 0.64874 0.66061 0.66378 0.67840 0.68821 0.68956 0.69534 0.70954 0.71235 0.72666 0.73043 0.73583 0.75719 0.76755 0.77845 0.79304 0.81200 0.81991 0.83864 0.83900 0.85039 0.86481 0.86850 0.87480 0.88605 0.89700 0.90392 0.91073 0.91733 0.92422 0.93725 0.94615 0.95213 0.96419 0.97177 0.97352 0.99279 1.00662 1.02026 1.03085 1.04193 1.07101 1.11382 1.11700 1.12242 1.14307 1.16788 1.19137 1.22204 1.23594 1.24321 1.24486 1.29287 1.30554 1.33238 1.33526 1.37441 1.37742 1.38604 1.40771 1.40784 1.42268 1.42925 1.47084 1.47256 1.52410 1.54446 1.54799 1.56053 1.56241 1.58224 1.58361 1.58793 1.60635 1.61363 1.62433 1.65695 1.66153 1.67149 1.67592 1.68863 1.71189 1.71657 1.72612 1.74933 1.76084 1.77657 1.77995 1.79265 1.79754 1.80186 1.84450 1.88700 1.91538 1.92945 1.93583 1.95483 1.95916 1.99675 2.04199 2.04647 2.07030 2.11142 2.11513 2.15496 2.16253 2.17427 2.17766 2.18938 2.19781 2.22484 2.27768 2.31350 2.31382 2.32377 2.33182 2.34836 2.35321 2.36858 2.43499 2.43869 2.45860 2.46663 2.48175 2.48778 2.50118 2.51394 2.51609 2.53362 2.55101 2.56700 2.58080 2.59906 2.60928 2.61169 2.62854 2.63344 2.64429 2.66721 2.67579 2.69662 2.70399 2.71835 2.73450 2.74272 2.76759 2.79201 2.80025 2.81533 2.83070 2.84985 2.85693 2.87703 2.88643 2.88908 2.89786 2.92841 2.93239 2.93783 2.97197 2.97491 3.06557 3.21225 3.22977 3.24873 3.29469 3.31778 3.44996 3.52310 3.57768 3.60725 3.63032 3.63812 3.69414 3.74009 3.80550 3.81192 3.81970 3.83223 3.84925 3.86745 3.90925 3.92377 3.93959 3.94452 3.96400 4.22393 4.23788 4.30832 4.43970 4.45570 4.77720 4.79565 4.85929 4.87861 5.13208 5.25088 5.30888 9.77889 23.80042 23.85611 23.87028 23.88616 23.89571 23.97239 23.98522 25.82329 26.14304 26.61404 35.49594 35.61199 35.67256 35.71875 35.74817 215.77118 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 Cl N N N N N C C C C C C C H H H H H H H H H H H H 0.383239 -0.311092 -0.310786 -0.282390 -0.109904 -0.109860 -0.153739 -0.153758 0.040199 0.040156 -0.434313 -0.434328 -0.444267 0.171641 0.165884 0.165883 0.171654 0.342831 0.342717 0.153349 0.155093 0.151672 0.155096 0.153343 0.151680 -0.00000 -6.9089 -0.0012 -0.6023 6.9351 -92.5601 -66.0565 -86.5306 -0.0030 0.6715 0.0016 -10.8443 15.6592 -4.8149 -0.0030 0.6715 0.0016 -45.4401 -0.0279 -1.1808 -34.6160 0.0041 -6.4321 0.9311 -0.0013 -7.4331 0.0018 -2539.8169 -1396.7135 -241.9151 -0.0038 23.0135 -0.0106 0.0052 9.5446 -0.0049 -685.4314 -468.3084 -324.7652 0.0018 15.6695 0.0007 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA DAVIDVAR 2023-03-12T00:00:00.000 0 Wavefunction Simazine/ CONF3 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1008.197736 RMSD=6.698e-09 Dipole=-2.7227517,-0.008978,0.1762547 Quadrupole=-8.0379644,11.637516,-3.5995517,-0.0333016,-0.5991625,0.2656554 PG=C01 [X(C7H12Cl1N5)] 0 3.6237038421 0.0118510946 -0.2123260414 0 -0.6831126902 2.3028209034 0.4050896639 0 -0.672909585 -2.3180853392 0.3251391726 0 -0.7543633149 -0.0075348176 0.3504070743 0 1.3133519822 -1.1859716157 0.0741461663 0 1.3081287604 1.1888578524 0.1152998495 0 -2.1313246149 2.4619314779 0.5268695636 0 -2.1204229337 -2.4877560791 0.4407360963 0 -0.0463640599 1.1282098127 0.2884399064 0 -0.0413782539 -1.1373235819 0.2492164663 0 -2.860967734 2.3828537904 -0.8131043128 0 -2.8498990103 -2.3667782249 -0.8961997963 0 1.8650989024 0.0039245099 0.0219202434 0 -2.5063907179 1.6976449249 1.2095524926 0 -2.3002643656 3.43353336 0.9954975866 0 -2.2851792891 -3.4753591826 0.8762457895 0 -2.4991522107 -1.7486196258 1.1486071785 0 -0.1125116021 3.1289480248 0.2919901156 0 -0.0987050449 -3.1372288357 0.1831312881 0 -2.7131266497 1.4058653598 -1.2794875032 0 -3.9345955396 2.5320938184 -0.6629583307 0 -2.5002501914 3.1541409292 -1.4998712653 0 -3.9229064858 -2.5257989659 -0.7517683528 0 -2.7062611288 -1.3739574308 -1.3292869678 0 -2.4854589209 -3.1128254782 -1.6084142384 Gaussian 16 12-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(C7H12ClN5)] 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 0 189.56139999999994 AuxInfo=1/0/N:7;8;9;10;11;12;13;1;2;3;4;5;6;14;15;16;17;18;19;20;21;22;23;24;25/rA:25nCl0N0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6237,.0119,-.2123;-.6831,2.3028,.4051;-.6729,-2.3181,.3251;-.7544,-.0075,.3504;1.3134,-1.186,.0741;1.3081,1.1889,.1153;-2.1313,2.4619,.5269;-2.1204,-2.4878,.4407;-.0464,1.1282,.2884;-.0414,-1.1373,.2492;-2.861,2.3829,-.8131;-2.8499,-2.3668,-.8962;1.8651,.0039,.0219;-2.5064,1.6976,1.2096;-2.3003,3.4335,.9955;-2.2852,-3.4754,.8762;-2.4992,-1.7486,1.1486;-.1125,3.1289,.292;-.0987,-3.1372,.1831;-2.7131,1.4059,-1.2795;-3.9346,2.5321,-.663;-2.5002,3.1541,-1.4999;-3.9229,-2.5258,-.7518;-2.7063,-1.374,-1.3293;-2.4855,-3.1128,-1.6084; oldchk=/home/davidvar/Almacen/Triazines/Simazine/gaussian/octanol/CONF3/opt-b3l #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 Simazine/ CONF3 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 35 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 3 2 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 379 A 366 A 366 581 379 53 53 898.7381073505 25 25 25 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 -0.0199850380 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.917155 0.000000 4.917150 4.621609 0.000000 4.414127 2.312101 2.312124 0.000000 2.618124 4.033245 2.299981 2.395930 0.000000 2.618124 2.299986 4.033261 2.395935 2.375192 0.000000 6.298385 1.462007 5.001623 2.832918 5.037653 3.690521 0.000000 6.298374 5.001676 1.462001 2.832980 3.690507 5.037694 4.950449 0.000000 3.868646 1.341181 3.502978 1.339783 2.692617 1.366860 2.486508 4.171346 0.000000 3.868650 3.502958 1.341191 1.339780 1.366861 2.692624 4.171283 2.486519 2.265878 0.000000 6.930624 2.496689 5.308675 3.391976 5.563153 4.434966 1.527797 5.083637 3.272541 4.633601 0.000000 6.930591 5.309753 2.496662 3.392835 4.434922 5.563710 5.085068 1.527799 4.634449 3.272816 4.750372 0.000000 1.774155 3.453278 3.453282 2.640003 1.312633 1.312632 4.718917 4.718926 2.233549 2.233555 5.356517 5.356714 0.000000 6.514729 2.082724 4.502214 2.591403 4.918824 4.000851 1.091267 4.272895 2.687831 3.877574 2.164804 4.590395 4.836226 0.000000 6.946952 2.059678 6.014880 3.827127 5.936913 4.339795 1.091862 5.949939 3.300684 5.152886 2.165492 6.125703 5.482729 1.761141 0.000000 6.946979 6.014646 2.059712 3.826971 4.339826 5.936819 5.949551 1.091867 5.152733 3.300639 6.124059 2.165508 5.482709 5.188449 6.909938 0.000000 6.514658 4.501665 2.082679 2.590905 4.000778 4.918525 4.272072 1.091256 3.877139 2.687608 4.587842 2.164805 4.836065 3.446811 5.188228 1.761134 0.000000 4.891823 1.010378 5.475885 3.202017 4.549624 2.411097 2.139085 5.966674 2.001835 4.267079 3.054816 6.253646 3.708052 2.936189 2.318180 6.977013 5.497319 0.000000 4.891771 5.475851 1.010383 3.202008 2.411055 4.549594 5.966598 2.139046 4.267059 2.001818 6.252511 3.054115 3.708013 5.497863 6.977229 2.318493 2.936414 6.267138 0.000000 6.575525 2.786267 4.539286 2.913934 4.976191 4.261809 2.171795 4.297762 3.105980 3.992867 1.092647 3.794530 4.961779 2.514596 3.075297 5.353193 3.986503 3.493101 5.441889 0.000000 7.980137 3.430078 5.927830 4.194103 6.473661 5.467735 2.161573 5.450528 4.241980 5.427138 1.094300 5.022939 6.363737 2.498474 2.496820 6.417103 4.864851 3.984531 6.897184 1.772141 0.000000 7.002469 2.766877 6.051041 4.058059 5.988127 4.579832 2.173232 5.978397 3.650207 5.246144 1.093915 5.564820 5.594282 3.076101 2.518912 7.045741 5.572387 2.985414 6.941272 1.774923 1.773334 0.000000 7.980100 5.928757 3.430066 4.194772 5.467694 6.474119 5.451801 2.161588 5.427835 4.242181 5.022584 1.094300 6.363890 4.867317 6.418687 2.496847 2.498502 6.898167 3.984018 4.147293 5.058686 5.902993 0.000000 6.575449 4.540913 2.786220 2.915199 4.261719 4.976965 4.299990 2.171805 3.994112 3.106327 3.795261 1.092652 4.962021 3.990037 5.355504 3.075317 2.514602 5.443550 3.492261 2.780277 4.148498 4.535991 1.772144 0.000000 7.002466 6.052427 2.766871 4.059126 4.579819 5.988905 5.980198 2.173242 5.247249 3.650607 5.565610 1.093916 5.594593 5.575123 7.047657 2.518944 3.076103 6.942777 2.984430 4.536363 5.904151 6.267924 1.773330 1.774916 0.000000 C7H12ClN5 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 0 189.56139999999994 AuxInfo=1/0/N:7;8;9;10;11;12;13;1;2;3;4;5;6;14;15;16;17;18;19;20;21;22;23;24;25/rA:25nCl0N0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7309,.0004,.3122;-.5567,-2.311,-.3607;-.5572,2.3106,-.3614;-.6336,-.0002,-.3481;1.4251,1.1877,-.0465;1.4255,-1.1875,-.0462;-2.0015,-2.4756,-.5119;-2.0021,2.4748,-.5121;.075,-1.1331,-.2505;.0747,1.1328,-.2508;-2.761,-2.3749,.8099;-2.761,2.3755,.8102;1.9779,.0001,.0388;-2.3627,-1.7242,-1.216;-2.158,-3.4556,-.9671;-2.1591,3.4543,-.9684;-2.3636,1.7226,-1.2152;.0129,-3.1337,-.2205;.0121,3.1334,-.221;-2.6255,-1.3896,1.2623;-3.8307,-2.5292,.6385;-2.4142,-3.1332,1.5179;-3.8308,2.5294,.6391;-2.6251,1.3907,1.2636;-2.414,3.1347,1.5172; 0.7963577 0.5046210 0.3272495 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= 366 RedAO= T EigKep= 2.19D-05 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 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= 377 377 377 377 377 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -1008.19773596578 -1008.19773597 1 1.004751242969e+03 -4.167136220708e+03 1.255476796533e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324326197 LenY= 11324182115 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0369 246.15 0.0577 0.000 52 55 -0.24847 53 54 0.65363 -1008.01263321 2 Singlet-A 5.3489 231.79 0.0010 0.000 51 54 0.26270 52 54 0.62625 53 55 -0.18583 3 Singlet-A 5.5010 225.38 0.0090 0.000 51 54 0.64950 52 54 -0.22724 53 55 0.14517 4 Singlet-A 5.6017 221.33 0.0005 0.000 50 54 0.68313 51 55 0.16090 5 Singlet-A 5.7658 215.03 0.3519 0.000 52 54 0.21990 53 55 0.65170 6 Singlet-A 5.7744 214.71 0.2208 0.000 50 54 -0.13220 51 55 0.52302 52 55 0.41572 53 54 0.14503 7 Singlet-A 5.8913 210.45 0.3675 0.000 51 55 -0.41667 52 55 0.43816 53 54 0.16936 53 56 0.29114 8 Singlet-A 5.9893 207.01 0.1100 0.000 51 55 0.13924 52 55 -0.22934 52 58 -0.10407 53 56 0.60464 53 57 0.10381 53 59 -0.14675 9 Singlet-A 6.0782 203.98 0.0001 0.000 53 56 -0.13147 53 57 0.66473 53 59 -0.13763 10 Singlet-A 6.1455 201.75 0.0019 0.000 52 56 0.63644 52 57 0.11816 53 58 -0.24496 PT3128.300S 2023-03-12T22:43:40.000 -101.55765 -14.34358 -14.34358 -14.31666 -14.31664 -14.30859 -10.30612 -10.29218 -10.29218 -10.20493 -10.20492 -10.15684 -10.15683 -9.47267 -7.23700 -7.22788 -7.22698 -1.04634 -0.97696 -0.95476 -0.89514 -0.88281 -0.84045 -0.75970 -0.75832 -0.67752 -0.66688 -0.62907 -0.60910 -0.57080 -0.56990 -0.49740 -0.49268 -0.47781 -0.46963 -0.44482 -0.43615 -0.43180 -0.42279 -0.41222 -0.39160 -0.37575 -0.37563 -0.37045 -0.35761 -0.35129 -0.34735 -0.32951 -0.30695 -0.28739 -0.27890 -0.25358 -0.24677 -0.02999 -0.01501 0.00202 0.00923 0.01679 0.01902 0.02403 0.03750 0.04149 0.04447 0.04689 0.05557 0.06717 0.07019 0.07885 0.08056 0.08325 0.08671 0.08781 0.09614 0.09995 0.11070 0.11226 0.11795 0.12762 0.12829 0.13301 0.13493 0.13646 0.14518 0.15834 0.16335 0.16525 0.17203 0.17339 0.18085 0.18708 0.18772 0.19376 0.19485 0.20184 0.20952 0.21021 0.21717 0.22375 0.22813 0.23113 0.23412 0.23448 0.23696 0.24344 0.24717 0.25315 0.25383 0.26260 0.27114 0.27443 0.28165 0.28294 0.29237 0.29618 0.30219 0.30773 0.31135 0.31934 0.32128 0.33406 0.34215 0.34534 0.35006 0.36315 0.36323 0.36538 0.38728 0.38758 0.40995 0.41163 0.41739 0.42844 0.44578 0.45416 0.45709 0.46834 0.47713 0.48770 0.50396 0.52216 0.52219 0.54888 0.56539 0.57143 0.58031 0.58827 0.60397 0.61153 0.61924 0.63076 0.64389 0.64874 0.66061 0.66378 0.67840 0.68821 0.68956 0.69534 0.70954 0.71235 0.72666 0.73043 0.73583 0.75719 0.76755 0.77845 0.79304 0.81200 0.81991 0.83864 0.83900 0.85039 0.86481 0.86850 0.87480 0.88605 0.89700 0.90392 0.91073 0.91733 0.92422 0.93725 0.94615 0.95213 0.96419 0.97177 0.97352 0.99279 1.00662 1.02026 1.03085 1.04193 1.07101 1.11382 1.11700 1.12242 1.14307 1.16788 1.19137 1.22204 1.23594 1.24321 1.24486 1.29287 1.30554 1.33238 1.33526 1.37441 1.37742 1.38604 1.40771 1.40784 1.42268 1.42925 1.47084 1.47256 1.52410 1.54446 1.54799 1.56053 1.56241 1.58224 1.58361 1.58793 1.60635 1.61363 1.62433 1.65695 1.66153 1.67149 1.67592 1.68863 1.71189 1.71657 1.72612 1.74933 1.76084 1.77657 1.77995 1.79265 1.79754 1.80186 1.84450 1.88700 1.91538 1.92945 1.93583 1.95483 1.95916 1.99675 2.04199 2.04647 2.07030 2.11142 2.11513 2.15496 2.16253 2.17427 2.17766 2.18938 2.19781 2.22484 2.27768 2.31350 2.31382 2.32377 2.33182 2.34836 2.35321 2.36858 2.43499 2.43869 2.45860 2.46663 2.48175 2.48778 2.50118 2.51394 2.51609 2.53362 2.55101 2.56700 2.58080 2.59906 2.60928 2.61169 2.62854 2.63344 2.64429 2.66721 2.67579 2.69662 2.70399 2.71835 2.73450 2.74272 2.76759 2.79201 2.80025 2.81533 2.83070 2.84985 2.85693 2.87703 2.88643 2.88908 2.89786 2.92841 2.93239 2.93783 2.97197 2.97491 3.06557 3.21225 3.22977 3.24873 3.29469 3.31778 3.44996 3.52310 3.57768 3.60725 3.63032 3.63812 3.69414 3.74009 3.80550 3.81192 3.81970 3.83223 3.84925 3.86745 3.90925 3.92377 3.93959 3.94452 3.96400 4.22393 4.23788 4.30832 4.43970 4.45570 4.77720 4.79565 4.85929 4.87861 5.13208 5.25088 5.30888 9.77889 23.80042 23.85611 23.87028 23.88616 23.89571 23.97239 23.98522 25.82329 26.14304 26.61404 35.49594 35.61199 35.67256 35.71875 35.74817 215.77118 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 Cl N N N N N C C C C C C C H H H H H H H H H H H H 0.383239 -0.311092 -0.310786 -0.282390 -0.109904 -0.109860 -0.153739 -0.153758 0.040199 0.040156 -0.434313 -0.434328 -0.444267 0.171641 0.165884 0.165883 0.171654 0.342831 0.342717 0.153349 0.155093 0.151672 0.155096 0.153343 0.151680 -0.00000 -6.9089 -0.0012 -0.6023 6.9351 -92.5601 -66.0565 -86.5306 -0.0030 0.6715 0.0016 -10.8443 15.6592 -4.8149 -0.0030 0.6715 0.0016 -45.4401 -0.0279 -1.1808 -34.6160 0.0041 -6.4321 0.9311 -0.0013 -7.4331 0.0018 -2539.8169 -1396.7135 -241.9151 -0.0038 23.0135 -0.0106 0.0052 9.5446 -0.0049 -685.4314 -468.3084 -324.7652 0.0018 15.6695 0.0007 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA DAVIDVAR 2023-03-12T00:00:00.000 0 Electronic spectrum Simazine/ CONF3 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1008.197736 RMSD=6.698e-09 PG=C01 [X(C7H12Cl1N5)] 0 3.6237038421 0.0118510946 -0.2123260414 0 -0.6831126902 2.3028209034 0.4050896639 0 -0.672909585 -2.3180853392 0.3251391726 0 -0.7543633149 -0.0075348176 0.3504070743 0 1.3133519822 -1.1859716157 0.0741461663 0 1.3081287604 1.1888578524 0.1152998495 0 -2.1313246149 2.4619314779 0.5268695636 0 -2.1204229337 -2.4877560791 0.4407360963 0 -0.0463640599 1.1282098127 0.2884399064 0 -0.0413782539 -1.1373235819 0.2492164663 0 -2.860967734 2.3828537904 -0.8131043128 0 -2.8498990103 -2.3667782249 -0.8961997963 0 1.8650989024 0.0039245099 0.0219202434 0 -2.5063907179 1.6976449249 1.2095524926 0 -2.3002643656 3.43353336 0.9954975866 0 -2.2851792891 -3.4753591826 0.8762457895 0 -2.4991522107 -1.7486196258 1.1486071785 0 -0.1125116021 3.1289480248 0.2919901156 0 -0.0987050449 -3.1372288357 0.1831312881 0 -2.7131266497 1.4058653598 -1.2794875032 0 -3.9345955396 2.5320938184 -0.6629583307 0 -2.5002501914 3.1541409292 -1.4998712653 0 -3.9229064858 -2.5257989659 -0.7517683528 0 -2.7062611288 -1.3739574308 -1.3292869678 0 -2.4854589209 -3.1128254782 -1.6084142384 Gaussian 16 12-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(C7H12ClN5)] 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 0 189.56139999999994 AuxInfo=1/0/N:7;8;9;10;11;12;13;1;2;3;4;5;6;14;15;16;17;18;19;20;21;22;23;24;25/rA:25nCl0N0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6237,.0119,-.2123;-.6831,2.3028,.4051;-.6729,-2.3181,.3251;-.7544,-.0075,.3504;1.3134,-1.186,.0741;1.3081,1.1889,.1153;-2.1313,2.4619,.5269;-2.1204,-2.4878,.4407;-.0464,1.1282,.2884;-.0414,-1.1373,.2492;-2.861,2.3829,-.8131;-2.8499,-2.3668,-.8962;1.8651,.0039,.0219;-2.5064,1.6976,1.2096;-2.3003,3.4335,.9955;-2.2852,-3.4754,.8762;-2.4992,-1.7486,1.1486;-.1125,3.1289,.292;-.0987,-3.1372,.1831;-2.7131,1.4059,-1.2795;-3.9346,2.5321,-.663;-2.5002,3.1541,-1.4999;-3.9229,-2.5258,-.7518;-2.7063,-1.374,-1.3293;-2.4855,-3.1128,-1.6084; oldchk=/home/davidvar/Almacen/Triazines/Simazine/gaussian/octanol/CONF3/opt-b3l #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 Simazine/ CONF3 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 35 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 3 2 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 701 A 623 A 623 903 701 53 53 898.7381073505 25 25 25 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 -0.0199850380 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.917155 0.000000 4.917150 4.621609 0.000000 4.414127 2.312101 2.312124 0.000000 2.618124 4.033245 2.299981 2.395930 0.000000 2.618124 2.299986 4.033261 2.395935 2.375192 0.000000 6.298385 1.462007 5.001623 2.832918 5.037653 3.690521 0.000000 6.298374 5.001676 1.462001 2.832980 3.690507 5.037694 4.950449 0.000000 3.868646 1.341181 3.502978 1.339783 2.692617 1.366860 2.486508 4.171346 0.000000 3.868650 3.502958 1.341191 1.339780 1.366861 2.692624 4.171283 2.486519 2.265878 0.000000 6.930624 2.496689 5.308675 3.391976 5.563153 4.434966 1.527797 5.083637 3.272541 4.633601 0.000000 6.930591 5.309753 2.496662 3.392835 4.434922 5.563710 5.085068 1.527799 4.634449 3.272816 4.750372 0.000000 1.774155 3.453278 3.453282 2.640003 1.312633 1.312632 4.718917 4.718926 2.233549 2.233555 5.356517 5.356714 0.000000 6.514729 2.082724 4.502214 2.591403 4.918824 4.000851 1.091267 4.272895 2.687831 3.877574 2.164804 4.590395 4.836226 0.000000 6.946952 2.059678 6.014880 3.827127 5.936913 4.339795 1.091862 5.949939 3.300684 5.152886 2.165492 6.125703 5.482729 1.761141 0.000000 6.946979 6.014646 2.059712 3.826971 4.339826 5.936819 5.949551 1.091867 5.152733 3.300639 6.124059 2.165508 5.482709 5.188449 6.909938 0.000000 6.514658 4.501665 2.082679 2.590905 4.000778 4.918525 4.272072 1.091256 3.877139 2.687608 4.587842 2.164805 4.836065 3.446811 5.188228 1.761134 0.000000 4.891823 1.010378 5.475885 3.202017 4.549624 2.411097 2.139085 5.966674 2.001835 4.267079 3.054816 6.253646 3.708052 2.936189 2.318180 6.977013 5.497319 0.000000 4.891771 5.475851 1.010383 3.202008 2.411055 4.549594 5.966598 2.139046 4.267059 2.001818 6.252511 3.054115 3.708013 5.497863 6.977229 2.318493 2.936414 6.267138 0.000000 6.575525 2.786267 4.539286 2.913934 4.976191 4.261809 2.171795 4.297762 3.105980 3.992867 1.092647 3.794530 4.961779 2.514596 3.075297 5.353193 3.986503 3.493101 5.441889 0.000000 7.980137 3.430078 5.927830 4.194103 6.473661 5.467735 2.161573 5.450528 4.241980 5.427138 1.094300 5.022939 6.363737 2.498474 2.496820 6.417103 4.864851 3.984531 6.897184 1.772141 0.000000 7.002469 2.766877 6.051041 4.058059 5.988127 4.579832 2.173232 5.978397 3.650207 5.246144 1.093915 5.564820 5.594282 3.076101 2.518912 7.045741 5.572387 2.985414 6.941272 1.774923 1.773334 0.000000 7.980100 5.928757 3.430066 4.194772 5.467694 6.474119 5.451801 2.161588 5.427835 4.242181 5.022584 1.094300 6.363890 4.867317 6.418687 2.496847 2.498502 6.898167 3.984018 4.147293 5.058686 5.902993 0.000000 6.575449 4.540913 2.786220 2.915199 4.261719 4.976965 4.299990 2.171805 3.994112 3.106327 3.795261 1.092652 4.962021 3.990037 5.355504 3.075317 2.514602 5.443550 3.492261 2.780277 4.148498 4.535991 1.772144 0.000000 7.002466 6.052427 2.766871 4.059126 4.579819 5.988905 5.980198 2.173242 5.247249 3.650607 5.565610 1.093916 5.594593 5.575123 7.047657 2.518944 3.076103 6.942777 2.984430 4.536363 5.904151 6.267924 1.773330 1.774916 0.000000 C7H12ClN5 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 0 189.56139999999994 AuxInfo=1/0/N:7;8;9;10;11;12;13;1;2;3;4;5;6;14;15;16;17;18;19;20;21;22;23;24;25/rA:25nCl0N0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7309,.0004,.3122;-.5567,-2.311,-.3607;-.5572,2.3106,-.3614;-.6336,-.0002,-.3481;1.4251,1.1877,-.0465;1.4255,-1.1875,-.0462;-2.0015,-2.4756,-.5119;-2.0021,2.4748,-.5121;.075,-1.1331,-.2505;.0747,1.1328,-.2508;-2.761,-2.3749,.8099;-2.761,2.3755,.8102;1.9779,.0001,.0388;-2.3627,-1.7242,-1.216;-2.158,-3.4556,-.9671;-2.1591,3.4543,-.9684;-2.3636,1.7226,-1.2152;.0129,-3.1337,-.2205;.0121,3.1334,-.221;-2.6255,-1.3896,1.2623;-3.8307,-2.5292,.6385;-2.4142,-3.1332,1.5179;-3.8308,2.5294,.6391;-2.6251,1.3907,1.2636;-2.414,3.1347,1.5172; 0.7963577 0.5046210 0.3272495 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= 623 RedAO= T EigKep= 1.25D-05 NBF= 623 NBsUse= 623 1.00D-06 EigRej= -1.00D+00 NBFU= 623 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= 692 692 692 692 692 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -1008.20121517488 -1008.24010708243 -0.038891907550 -1008.23999070731 0.000116375117 -1008.24040186843 -0.000411161121 -1008.24041125156 -0.000009383125 -1008.24041378971 -0.000002538153 -1008.24041397823 -0.000000188515 -1008.24041398902 -0.000000010795 -1008.24041399112 -0.000000002095 -1008.24041399121 -0.000000000096 -1008.24041399 10 1.004582103447e+03 -4.167264939714e+03 1.255731977034e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323625861 LenY= 11323133759 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. PT2649.800S 2023-03-12T22:49:13.000 -101.55614 -14.34195 -14.34194 -14.31412 -14.31411 -14.30624 -10.30285 -10.28883 -10.28882 -10.20336 -10.20335 -10.15561 -10.15561 -9.47123 -7.23479 -7.22679 -7.22597 -1.04165 -0.97393 -0.95118 -0.89177 -0.87914 -0.83757 -0.75831 -0.75680 -0.67501 -0.66478 -0.62723 -0.60706 -0.56784 -0.56765 -0.49469 -0.49115 -0.47616 -0.46811 -0.44328 -0.43471 -0.43092 -0.42197 -0.41119 -0.39015 -0.37517 -0.37495 -0.36979 -0.35652 -0.35095 -0.34700 -0.32896 -0.30611 -0.28593 -0.27723 -0.25309 -0.24601 -0.02990 -0.01371 0.00096 0.00756 0.01529 0.01762 0.02308 0.03516 0.04020 0.04351 0.04506 0.05499 0.06537 0.06801 0.07706 0.07928 0.08134 0.08484 0.08629 0.09359 0.09725 0.10923 0.11030 0.11602 0.12386 0.12751 0.12964 0.13245 0.13381 0.14098 0.15448 0.15604 0.16245 0.16680 0.16727 0.17582 0.17983 0.18312 0.18750 0.19051 0.19604 0.19910 0.20561 0.20777 0.21277 0.21940 0.22104 0.22599 0.22651 0.22881 0.23288 0.23893 0.24101 0.24396 0.25191 0.26035 0.26255 0.27203 0.27263 0.27760 0.28530 0.28908 0.29065 0.29853 0.30493 0.30818 0.31585 0.31936 0.32039 0.32919 0.33005 0.33518 0.33906 0.34308 0.34450 0.35645 0.35765 0.36878 0.37136 0.37398 0.37636 0.38224 0.38827 0.39618 0.39631 0.40907 0.41121 0.42016 0.43365 0.44177 0.44347 0.45867 0.46304 0.47420 0.48650 0.49139 0.50454 0.51821 0.52320 0.52362 0.53526 0.54358 0.54664 0.55468 0.56480 0.57062 0.57227 0.57820 0.58710 0.59918 0.60231 0.60256 0.60723 0.61113 0.61811 0.62373 0.63293 0.63500 0.64339 0.65298 0.65647 0.65832 0.66604 0.66822 0.67293 0.67338 0.67685 0.68540 0.69424 0.69876 0.70124 0.71147 0.71447 0.71542 0.71871 0.73155 0.75111 0.75117 0.75457 0.75914 0.76598 0.76844 0.78039 0.79359 0.79814 0.81029 0.81561 0.82127 0.83300 0.84300 0.85071 0.86037 0.87250 0.87962 0.89253 0.90682 0.91126 0.92062 0.92221 0.92987 0.94691 0.95294 0.95733 0.96500 0.97082 0.97552 1.00123 1.00249 1.01884 1.02134 1.02901 1.04476 1.06247 1.06404 1.09246 1.09677 1.09855 1.11288 1.11656 1.13068 1.13111 1.13520 1.13667 1.14818 1.15086 1.15199 1.15275 1.16962 1.17282 1.17451 1.17986 1.18910 1.19565 1.20232 1.20733 1.22477 1.22639 1.22898 1.24163 1.24692 1.24986 1.26248 1.26829 1.28245 1.28668 1.30572 1.31543 1.31905 1.32439 1.32471 1.33292 1.35896 1.37853 1.38341 1.39655 1.40270 1.40740 1.41231 1.43171 1.43733 1.44940 1.45652 1.45994 1.46748 1.47434 1.49439 1.49737 1.50230 1.50831 1.52281 1.52638 1.54168 1.55550 1.57139 1.59552 1.60074 1.60863 1.61394 1.62916 1.63510 1.68884 1.69168 1.71048 1.72096 1.73108 1.74553 1.75043 1.76374 1.77828 1.78508 1.80698 1.80721 1.81982 1.83390 1.86210 1.89077 1.89381 1.91129 1.91427 1.94215 1.95031 1.95398 1.96978 1.99887 2.00689 2.01966 2.04365 2.05114 2.06550 2.07292 2.08779 2.10281 2.12890 2.13604 2.13976 2.15179 2.15426 2.15792 2.17864 2.20115 2.20323 2.20550 2.21029 2.24423 2.25364 2.26798 2.27430 2.28466 2.30026 2.32496 2.34926 2.35365 2.38610 2.42442 2.43369 2.46401 2.46982 2.47152 2.49797 2.54042 2.54913 2.55846 2.58323 2.60425 2.60461 2.64785 2.68563 2.68667 2.70823 2.71078 2.71508 2.72342 2.74927 2.76397 2.77321 2.77365 2.81146 2.82050 2.83133 2.83232 2.86585 2.87746 2.89177 2.90138 2.90850 2.93085 2.94643 2.96073 2.97677 2.97762 2.98237 2.98844 3.03350 3.04627 3.05400 3.05518 3.06609 3.07525 3.13552 3.13858 3.15868 3.15922 3.18459 3.19002 3.20591 3.20807 3.20966 3.24520 3.25571 3.25858 3.26214 3.28389 3.29078 3.29228 3.30674 3.31767 3.32068 3.34114 3.34362 3.38269 3.38815 3.39890 3.41444 3.43996 3.46295 3.47307 3.50128 3.51667 3.53127 3.54253 3.57117 3.57275 3.61179 3.62536 3.64545 3.65833 3.66053 3.68564 3.68732 3.70910 3.71879 3.74052 3.75654 3.80059 3.80742 3.83423 3.85875 3.86102 3.91614 3.91620 3.94959 3.97522 4.00904 4.01597 4.02903 4.04463 4.06377 4.08835 4.09062 4.10611 4.11603 4.11664 4.15036 4.16233 4.18030 4.18058 4.19532 4.21534 4.22689 4.23675 4.24850 4.25396 4.26094 4.28345 4.30739 4.31300 4.31492 4.32507 4.33717 4.33766 4.35151 4.36297 4.37049 4.40751 4.41642 4.44091 4.45151 4.45541 4.48423 4.48565 4.50603 4.51205 4.53182 4.54402 4.56624 4.56837 4.58210 4.59763 4.60133 4.62181 4.64061 4.67470 4.67647 4.68281 4.70835 4.72933 4.73509 4.73763 4.80147 4.80585 4.83258 4.84486 4.89966 4.93336 4.94473 4.97585 4.98058 5.06086 5.14043 5.14639 5.16390 5.16764 5.18444 5.21690 5.25569 5.25966 5.27151 5.28902 5.32935 5.39039 5.49048 5.49710 5.52468 5.53225 5.58611 5.67862 5.75140 5.76229 5.79095 5.79098 5.80004 5.84008 5.86371 5.96022 6.01539 6.04152 6.11655 6.25155 6.29431 6.29606 6.57197 6.60104 7.12006 7.15919 7.21532 7.21546 7.21861 7.23074 7.30319 7.32549 7.34702 7.35956 7.38930 7.40265 7.41069 7.44893 7.50941 7.51275 7.58297 7.62971 7.69140 7.69277 7.85122 7.86985 7.88547 7.90092 7.94845 7.95690 8.04646 8.09021 8.20673 8.25734 8.26517 8.27374 8.27862 8.28524 8.39281 8.39349 10.03652 10.36105 10.36293 10.37999 10.41695 10.44569 10.49406 10.55940 10.58504 10.59366 10.60779 10.71766 10.71871 10.77198 10.82784 10.83434 10.87612 11.02636 11.09073 11.19081 11.29147 11.34295 11.37882 11.48641 11.55046 11.77788 24.29773 24.29968 24.48918 24.49279 25.03838 25.19657 25.23679 25.94302 26.73365 28.12271 36.16890 36.18413 36.29339 36.30437 36.42507 216.07200 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 Cl N N N N N C C C C C C C H H H H H H H H H H H H -0.577596 -0.840732 -0.840697 -0.999348 -0.918178 -0.918186 0.094390 0.094389 1.485969 1.485906 -0.457540 -0.457449 0.700032 0.172414 0.144309 0.144312 0.172422 0.268080 0.268031 0.180338 0.154827 0.154603 0.154824 0.180257 0.154622 -0.00000 -6.8147 -0.0011 -0.6138 6.8423 -92.0660 -65.8194 -86.2194 -0.0029 0.7204 0.0015 -10.6978 15.5489 -4.8511 -0.0029 0.7204 0.0015 -42.5479 -0.0277 -1.3523 -33.8358 0.0042 -6.2838 1.1291 -0.0011 -7.5958 0.0019 -2532.1164 -1396.0883 -240.8989 -0.0034 23.3204 -0.0098 0.0044 10.0260 -0.0052 -684.7030 -467.0595 -323.5369 0.0016 15.7245 0.0005 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA DAVIDVAR 2023-03-12T00:00:00.000 0 Single Point Simazine/ CONF3 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1008.240414 RMSD=6.266e-09 Dipole=-2.6858175,-0.0089894,0.1816274 Quadrupole=-7.9274374,11.55551,-3.6280726,-0.03232,-0.6324272,0.2645437 PG=C01 [X(C7H12Cl1N5)] 0 3.6237038421 0.0118510946 -0.2123260414 0 -0.6831126902 2.3028209034 0.4050896639 0 -0.672909585 -2.3180853392 0.3251391726 0 -0.7543633149 -0.0075348176 0.3504070743 0 1.3133519822 -1.1859716157 0.0741461663 0 1.3081287604 1.1888578524 0.1152998495 0 -2.1313246149 2.4619314779 0.5268695636 0 -2.1204229337 -2.4877560791 0.4407360963 0 -0.0463640599 1.1282098127 0.2884399064 0 -0.0413782539 -1.1373235819 0.2492164663 0 -2.860967734 2.3828537904 -0.8131043128 0 -2.8498990103 -2.3667782249 -0.8961997963 0 1.8650989024 0.0039245099 0.0219202434 0 -2.5063907179 1.6976449249 1.2095524926 0 -2.3002643656 3.43353336 0.9954975866 0 -2.2851792891 -3.4753591826 0.8762457895 0 -2.4991522107 -1.7486196258 1.1486071785 0 -0.1125116021 3.1289480248 0.2919901156 0 -0.0987050449 -3.1372288357 0.1831312881 0 -2.7131266497 1.4058653598 -1.2794875032 0 -3.9345955396 2.5320938184 -0.6629583307 0 -2.5002501914 3.1541409292 -1.4998712653 0 -3.9229064858 -2.5257989659 -0.7517683528 0 -2.7062611288 -1.3739574308 -1.3292869678 0 -2.4854589209 -3.1128254782 -1.6084142384