Gaussian 16 GINC-GARGANTA DAVIDVAR Optimization Atrazine/ CONF4 octanol EM64L-G16RevC.01 5-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 57 57 400 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(C8H14ClN5)] C1[X(C8H14ClN5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 201.57209999999992 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;1;2;3;4;5;6;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nCl0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3161,-1.6477,-.1681;-1.5281,-1.5037,.126;.7853,2.4645,.318;-.4415,.5235,.185;.743,-1.5227,-.0088;1.9287,.5109,.0939;-2.8758,-.965,.1936;-3.6988,-1.7939,1.1681;-3.5146,-.9236,-1.189;-.3963,-.8027,.101;-.3518,3.355,.385;.7364,1.139,.1954;-.6521,4.0291,-.9433;1.8193,-.7851,-.008;-2.7957,.0521,.5763;-1.4291,-2.503,.0191;-4.7133,-1.4012,1.2388;-3.7701,-2.8344,.8425;-3.2642,-1.7805,2.1682;-4.5202,-.504,-1.1351;-3.5942,-1.9261,-1.6148;-2.9336,-.3082,-1.8768;-1.2152,2.7899,.7291;-.1418,4.1085,1.1455;1.7058,2.8754,.2851;-1.4939,4.7143,-.8367;.2033,4.6074,-1.2961;-.9085,3.2987,-1.7113; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/davidvar/opt-b3lyp-pople.com-4871687/Gau-40615.inp" -scrdir="/temporal/davidvar/opt-b3lyp-pople.com-4871687/" chk=/home/davidvar/Almacen/Triazines/Atrazine/gaussian/octanol/CONF4/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 Atrazine/ CONF4 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 14 7 10 16 11 12 25 10 12 10 14 12 14 8 9 15 17 18 19 20 21 22 13 23 24 26 27 28 1.7349 1.4529 1.3315 1.0099 1.4459 1.3321 1.0085 1.3296 1.329 1.3522 1.3047 1.3515 1.3047 1.5212 1.5237 1.0897 1.0902 1.0926 1.0905 1.091 1.0921 1.0906 1.5195 1.0877 1.091 1.0907 1.0911 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 7 7 10 11 11 12 10 10 12 2 2 2 8 8 9 7 7 7 17 17 18 7 7 7 20 20 21 2 2 4 3 3 3 13 13 23 3 3 4 11 11 11 26 26 27 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 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 10 16 16 12 25 25 12 14 14 8 9 15 9 15 15 17 18 19 18 19 19 20 21 22 21 22 22 4 5 5 13 23 24 23 24 24 4 6 6 26 27 28 27 28 28 5 6 6 126.4507 117.562 115.8255 126.027 117.9341 115.8437 115.6129 113.2036 113.1724 109.2477 110.9032 107.1102 111.6702 108.8708 108.9105 110.4114 111.3052 111.4184 107.5516 107.8788 108.1211 110.6166 111.0625 111.3625 107.7688 107.7743 108.1102 119.6706 115.9376 124.3917 112.8367 108.6035 107.8295 110.498 109.9402 106.9226 119.6128 115.9076 124.479 110.2264 111.278 111.4075 107.6805 107.9457 108.1599 115.5048 115.3844 129.1107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 10 10 10 16 16 16 7 7 16 16 12 12 12 25 25 25 11 11 25 25 12 12 10 10 14 14 10 10 14 14 12 12 2 2 2 9 9 9 15 15 15 2 2 2 8 8 8 15 15 15 3 3 3 23 23 23 24 24 24 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 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 12 12 12 12 10 10 12 12 10 10 14 14 12 12 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 8 9 15 8 9 15 4 5 4 5 13 23 24 13 23 24 4 6 4 6 2 5 3 6 2 4 1 6 3 4 1 5 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 26 27 28 26 27 28 26 27 28 -137.8434 98.6495 -20.0725 46.9951 -76.512 164.766 2.2723 -177.8655 177.5072 -2.6306 -99.6905 23.1741 138.6979 75.0033 -162.1322 -46.6083 -3.0509 177.2146 -177.8422 2.4233 177.9309 -1.9189 -177.985 1.7253 -179.0267 0.8282 -179.1976 0.6677 179.2515 -0.4684 179.0305 -0.835 179.6038 -61.0231 59.7464 -57.3444 62.0286 -177.2018 62.9447 -177.6823 -56.9127 -179.113 61.2643 -59.287 58.7821 -60.8406 178.6081 -61.4838 178.8936 58.3423 -178.1131 -58.7175 62.0754 60.0852 179.4809 -59.7262 -57.7027 61.693 -177.5142 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 414 A 400 A 633 414 1008.2949694105 28 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= 400 RedAO= T EigKep= 1.65D-05 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Berny optimization. local minimum Step number 16 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00180 0.00342 0.00452 0.00487 0.00510 0.00928 0.01646 0.02465 0.02501 0.02530 0.02694 0.02843 0.02924 0.03658 0.04236 0.04365 0.04677 0.04861 0.05412 0.05595 0.05629 0.05653 0.05708 0.05739 0.05761 0.06174 0.09690 0.12983 0.15365 0.15710 0.15912 0.15961 0.15995 0.15999 0.16010 0.16016 0.16031 0.16066 0.16191 0.16953 0.17757 0.18823 0.21923 0.21981 0.22700 0.24994 0.25076 0.25238 0.26220 0.27024 0.28758 0.30210 0.30398 0.31627 0.34541 0.34597 0.34681 0.34705 0.34719 0.34738 0.34745 0.34775 0.34801 0.34857 0.35066 0.35277 0.38007 0.39013 0.46082 0.46292 0.51002 0.52576 0.55985 0.58951 0.59102 0.60805 0.64590 0.65545 -3.99847080e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 3.35353 2.77711 2.53278 1.91171 2.76263 2.53498 1.90955 2.53260 2.53157 2.58432 2.47991 2.58288 2.48080 2.88574 2.89387 2.06379 2.06468 2.07033 2.06627 2.06738 2.06875 2.06424 2.88708 2.06212 2.06325 2.06793 2.06722 2.06476 2.18951 2.06355 2.02454 2.18013 2.07158 2.02442 2.01599 1.97135 1.97033 1.89443 1.94054 1.86516 1.95636 1.90506 1.89983 1.92003 1.93451 1.94013 1.88325 1.89132 1.89306 1.92327 1.92932 1.93508 1.89105 1.88904 1.89491 2.08172 2.02904 2.17242 1.97626 1.89232 1.86145 1.92659 1.92663 1.87683 2.07947 2.02948 2.17423 1.91905 1.93556 1.93510 1.88953 1.88922 1.89410 2.01070 2.01054 2.26194 -2.72605 1.39746 -0.67356 0.53383 -1.62584 2.58632 0.05495 -3.08876 3.08061 -0.06310 -1.41303 0.73120 2.74770 1.59574 -2.54321 -0.52672 -0.06349 3.08188 -3.07548 0.06988 3.12393 -0.01536 -3.12199 0.01549 -3.13200 0.00735 -3.13850 0.00188 3.13002 -0.00757 3.13860 -0.00178 3.11878 -1.08305 1.02379 -1.01423 1.06712 -3.10922 1.09190 -3.10994 -1.00309 -3.10373 1.08963 -1.01271 1.05549 -1.03434 -3.13668 -1.05366 3.13970 1.03735 -3.12043 -1.03124 1.07424 1.03761 3.12680 -1.05090 -1.03497 1.05421 -3.12349 0.00003 -0.00001 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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-0.00001 0.00001 0.00002 0.00000 -0.00003 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00003 -0.00005 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00004 0.00002 -0.00000 -0.00000 -0.00002 -0.00004 0.00000 -0.00000 0.00000 -0.00003 0.00002 0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00003 0.00002 0.00008 0.00005 0.00009 -0.00026 -0.00028 -0.00025 -0.00029 -0.00021 0.00004 0.00012 0.00007 0.00010 0.00007 0.00071 0.00074 0.00071 0.00029 0.00018 -0.00033 -0.00044 0.00007 -0.00002 -0.00010 0.00002 -0.00011 -0.00002 -0.00006 0.00007 0.00014 0.00002 0.00006 -0.00007 0.00004 0.00005 0.00004 0.00004 0.00006 0.00004 0.00002 0.00003 0.00002 -0.00009 -0.00012 -0.00012 -0.00011 -0.00014 -0.00014 -0.00010 -0.00013 -0.00013 0.00005 0.00003 0.00006 0.00000 -0.00002 0.00001 0.00006 0.00004 0.00007 0.00002 -0.00003 0.00001 0.00001 -0.00004 0.00002 -0.00000 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00006 -0.00004 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00003 0.00000 -0.00003 0.00001 0.00003 0.00001 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00004 -0.00000 -0.00000 -0.00003 0.00005 -0.00004 -0.00001 -0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00003 0.00003 -0.00000 0.00022 0.00022 0.00022 0.00019 0.00020 0.00020 0.00002 -0.00019 0.00005 -0.00017 0.00020 0.00021 0.00020 0.00014 0.00015 0.00014 -0.00008 -0.00016 -0.00002 -0.00010 -0.00025 -0.00002 0.00005 0.00013 0.00024 0.00001 0.00039 -0.00013 -0.00013 -0.00022 -0.00029 0.00022 0.00007 0.00006 0.00004 0.00006 0.00005 0.00003 0.00011 0.00010 0.00008 0.00002 0.00003 0.00005 0.00006 0.00006 0.00008 -0.00000 0.00001 0.00002 -0.00004 -0.00005 -0.00007 -0.00006 -0.00007 -0.00009 -0.00004 -0.00005 -0.00007 0.00015 -0.00001 0.00002 0.00001 -0.00003 0.00002 0.00000 0.00003 0.00001 0.00004 0.00001 0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 -0.00000 0.00003 0.00002 0.00002 0.00002 0.00001 0.00008 -0.00002 -0.00002 0.00005 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00003 0.00003 -0.00002 0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 0.00004 -0.00004 -0.00000 0.00003 0.00004 0.00000 -0.00001 -0.00002 -0.00005 0.00001 -0.00003 0.00001 -0.00003 -0.00000 0.00005 -0.00000 0.00001 -0.00002 -0.00003 0.00001 0.00002 0.00030 0.00028 0.00031 -0.00007 -0.00009 -0.00005 -0.00027 -0.00040 0.00009 -0.00004 0.00027 0.00031 0.00027 0.00085 0.00089 0.00085 0.00022 0.00003 -0.00035 -0.00054 -0.00018 -0.00004 -0.00006 0.00015 0.00013 -0.00001 0.00033 -0.00006 0.00001 -0.00020 -0.00023 0.00015 0.00011 0.00012 0.00008 0.00010 0.00011 0.00007 0.00013 0.00013 0.00010 -0.00007 -0.00009 -0.00007 -0.00005 -0.00008 -0.00005 -0.00011 -0.00013 -0.00010 0.00001 -0.00002 -0.00001 -0.00006 -0.00009 -0.00008 0.00002 -0.00001 0.00000 3.35368 2.77710 2.53280 1.91172 2.76260 2.53500 1.90955 2.53263 2.53158 2.58437 2.47993 2.58292 2.48081 2.88576 2.89389 2.06379 2.06469 2.07035 2.06629 2.06739 2.06876 2.06426 2.88708 2.06215 2.06327 2.06795 2.06723 2.06477 2.18959 2.06353 2.02452 2.18017 2.07160 2.02441 2.01599 1.97134 1.97032 1.89441 1.94053 1.86514 1.95639 1.90509 1.89982 1.92005 1.93449 1.94014 1.88325 1.89133 1.89304 1.92330 1.92934 1.93508 1.89104 1.88904 1.89489 2.08177 2.02900 2.17241 1.97629 1.89236 1.86145 1.92659 1.92661 1.87678 2.07948 2.02946 2.17424 1.91902 1.93556 1.93516 1.88952 1.88922 1.89408 2.01067 2.01055 2.26196 -2.72575 1.39774 -0.67325 0.53377 -1.62592 2.58627 0.05469 -3.08916 3.08070 -0.06315 -1.41276 0.73151 2.74797 1.59659 -2.54232 -0.52587 -0.06327 3.08190 -3.07583 0.06934 3.12374 -0.01540 -3.12205 0.01564 -3.13187 0.00734 -3.13818 0.00182 3.13003 -0.00776 3.13836 -0.00163 3.11890 -1.08294 1.02387 -1.01412 1.06723 -3.10915 1.09203 -3.10980 -1.00300 -3.10380 1.08954 -1.01278 1.05543 -1.03441 -3.13673 -1.05377 3.13957 1.03725 -3.12042 -1.03126 1.07423 1.03755 3.12671 -1.05098 -1.03495 1.05420 -3.12348 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000007 0.001227 0.000275 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.989115e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 14 7 10 16 11 12 25 10 12 10 14 12 14 8 9 15 17 18 19 20 21 22 13 23 24 26 27 28 1.7746 1.4696 1.3403 1.0116 1.4619 1.3415 1.0105 1.3402 1.3396 1.3676 1.3123 1.3668 1.3128 1.5271 1.5314 1.0921 1.0926 1.0956 1.0934 1.094 1.0947 1.0924 1.5278 1.0912 1.0918 1.0943 1.0939 1.0926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 7 7 10 11 11 12 10 10 12 2 2 2 8 8 9 7 7 7 17 17 18 7 7 7 20 20 21 2 2 4 3 3 3 13 13 23 3 3 4 11 11 11 26 26 27 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 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 10 16 16 12 25 25 12 14 14 8 9 15 9 15 15 17 18 19 18 19 19 20 21 22 21 22 22 4 5 5 13 23 24 23 24 24 4 6 6 26 27 28 27 28 28 5 6 6 125.4497 118.2329 115.9973 124.9121 118.6926 115.9907 115.5079 112.9498 112.8919 108.5428 111.1847 106.8657 112.0912 109.1519 108.8524 110.0096 110.8395 111.1613 107.9021 108.3649 108.4644 110.1953 110.5421 110.872 108.3489 108.2343 108.5706 119.274 116.2556 124.4703 113.2312 108.4221 106.6534 110.3858 110.3875 107.5342 119.1446 116.2808 124.5742 109.9535 110.8993 110.8733 108.2619 108.2442 108.524 115.2044 115.1957 129.5999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 10 10 10 16 16 16 7 7 16 16 12 12 12 25 25 25 11 11 25 25 12 12 10 10 14 14 10 10 14 14 12 12 2 2 2 9 9 9 15 15 15 2 2 2 8 8 8 15 15 15 3 3 3 23 23 23 24 24 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 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 12 12 12 12 10 10 12 12 10 10 14 14 12 12 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 8 9 15 8 9 15 4 5 4 5 13 23 24 13 23 24 4 6 4 6 2 5 3 6 2 4 1 6 3 4 1 5 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 26 27 28 26 27 28 26 27 -156.1911 80.0688 -38.5921 30.5864 -93.1536 148.1855 3.1486 -176.9728 176.5058 -3.6156 -80.9608 41.8949 157.4313 91.4293 -145.715 -30.1786 -3.6377 176.5785 -176.2122 4.004 178.9878 -0.8802 -178.877 0.8876 -179.4506 0.421 -179.8228 0.1077 179.3372 -0.4335 179.8283 -0.1022 178.6931 -62.0544 58.6587 -58.1108 61.1416 -178.1453 62.5614 -178.1862 -57.4731 -177.8304 62.4314 -58.024 60.475 -59.2631 -179.7185 -60.3705 179.8914 59.436 -178.7875 -59.0858 61.5496 59.4507 179.1523 -60.2122 -59.2997 60.4019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0225128042 PCM SMD-Coulomb. 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8.061170 7.371914 6.039658 7.007915 5.327279 2.496452 2.474737 3.857228 0.000000 7.077254 6.508840 2.745144 4.391753 6.286969 4.657301 6.538457 7.891420 6.665267 5.619617 2.168535 3.812912 1.091089 5.774950 5.766267 7.412930 8.167098 8.702946 8.051698 6.961572 7.563649 5.860071 3.068634 2.515799 2.785254 1.761530 0.000000 6.685400 5.179017 2.771810 3.393491 5.373204 4.368113 5.067353 6.481580 4.989195 4.513072 2.169660 3.317414 1.090450 5.198032 4.397125 6.076546 6.728188 7.233610 6.811618 5.276061 5.875412 4.139818 2.511648 3.066759 3.316539 1.763987 1.766691 0.000000 C8H14ClN5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201.57209999999992 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23.98421 23.99248 25.82589 26.17746 26.66719 35.51244 35.63709 35.69802 35.74909 35.77510 215.78896 1-A. 5.3686 3.9467 -0.4978 6.6818 -91.5746 -81.6043 -92.5767 -12.2283 0.7043 -1.8511 -2.9894 6.9809 -3.9915 -12.2283 0.7043 -1.8511 49.1716 49.8575 -1.9124 2.9682 6.2506 -2.5073 -2.4365 0.4114 -8.0756 0.1530 -2855.6691 -2074.4933 -325.6525 -31.3815 -7.8772 -79.6055 -41.9856 -4.5402 -5.9937 -799.2380 -543.2593 -428.8923 -11.7327 12.5408 2.0784 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201.57209999999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;1;2;3;4;5;6;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nCl0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3981,-1.6904,-.1227;-1.4996,-1.4885,.2596;.8465,2.4938,.2849;-.3916,.5416,.256;.7924,-1.5339,.0792;1.9986,.5123,.0909;-2.846,-.903,.3242;-3.7881,-1.921,.963;-3.3261,-.4649,-1.0624;-.3533,-.7968,.1977;-.3215,3.3711,.3428;.7983,1.1553,.2088;-.9448,3.6358,-1.0267;1.8751,-.7935,.0358;-2.7786,-.0237,.9685;-1.4184,-2.4915,.1561;-4.7933,-1.5007,1.0441;-3.8511,-2.8295,.354;-3.4489,-2.1985,1.9648;-4.3124,.0029,-.9902;-3.4018,-1.3271,-1.7328;-2.636,.2585,-1.5025;-1.0559,2.9238,1.0146;.0121,4.3067,.7961;1.7617,2.9103,.1851;-1.7982,4.313,-.924;-.2196,4.0983,-1.7027;-1.2981,2.7065,-1.4798; 0.000000 4.916830 0.000000 4.917761 4.622060 0.000000 4.414427 2.312828 2.311831 0.000000 2.618183 2.299629 4.033313 2.396040 0.000000 2.618431 4.033501 2.300279 2.396022 2.375258 0.000000 6.309454 1.469585 5.017404 2.848847 3.700879 5.052487 0.000000 7.271473 2.432893 6.436602 4.254525 4.681086 6.337782 1.527070 0.000000 6.899273 2.476149 5.289560 3.370857 4.405489 5.535062 1.531372 2.536925 0.000000 3.869717 1.340288 3.503545 1.340193 1.367565 2.693781 2.498162 3.694260 3.245778 0.000000 6.298503 5.001091 1.461920 2.831711 5.036844 3.690399 4.964070 6.356824 5.071231 4.170537 0.000000 3.868774 3.503281 1.341454 1.339648 2.692403 1.366800 4.187022 5.573870 4.609950 2.266515 2.486253 0.000000 6.931570 5.312383 2.496653 3.394953 5.564837 4.434950 5.103053 6.551533 4.742173 4.636468 1.527776 3.273769 0.000000 1.774610 3.452798 3.453455 2.639835 1.312314 1.312783 4.731161 5.848319 5.325963 2.234274 4.718397 2.233269 5.357182 0.000000 6.490022 2.069702 4.466115 2.554411 3.977906 4.886589 1.092110 2.149168 2.149100 2.659626 4.237204 3.842042 4.553688 4.808227 0.000000 4.890697 1.011632 5.477203 3.203809 2.410584 4.550066 2.142345 2.567496 3.038252 2.002102 5.967321 4.268064 6.258441 3.707413 2.932578 0.000000 8.276338 3.385854 6.952665 4.916052 5.668611 7.147778 2.160438 1.092583 2.768221 4.574460 6.650100 6.246472 6.744168 6.781190 2.499255 3.627728 0.000000 7.353701 2.708653 7.099997 4.831436 4.828767 6.742112 2.173147 1.095570 2.805907 4.048610 7.134894 6.125149 7.221795 6.085729 3.066010 2.464035 1.769154 0.000000 7.176158 2.685346 6.579468 4.446921 4.688894 6.366670 2.175559 1.093426 3.490563 3.830137 6.590313 5.689464 7.018490 5.834331 2.484270 2.734932 1.772601 1.776134 0.000000 7.941785 3.420215 5.868925 4.149223 5.437352 6.423111 2.167643 2.791320 1.094008 4.210056 5.389719 5.374447 4.953831 6.322296 2.487871 3.988880 2.575000 3.168947 3.784670 0.000000 6.997410 2.759360 6.059528 4.063105 4.573620 5.989412 2.172571 2.787377 1.094735 3.647060 5.989094 5.250995 5.582637 5.590876 3.063281 2.976190 3.110925 2.610355 3.799160 1.774640 0.000000 6.489481 2.729212 4.507711 2.865366 4.179618 4.907441 2.174926 3.486630 1.092350 3.035614 4.295445 3.940513 3.807004 4.880894 2.491123 3.434566 3.772820 3.802496 4.326632 1.771425 1.775770 0.000000 6.513238 4.498348 2.082367 2.586789 4.915525 3.999777 4.280851 5.562381 4.577227 3.873430 1.091227 2.685984 2.164796 4.833926 3.414345 5.494922 5.791835 6.430438 5.732989 4.812027 5.578630 3.992072 0.000000 6.947980 6.013106 2.060133 3.824984 5.935966 4.340614 5.960932 7.297544 6.112760 5.151407 1.091824 3.300596 2.165266 5.482779 5.154637 6.976530 7.541839 8.126857 7.460682 6.357259 7.056147 5.355781 1.760895 0.000000 4.892775 5.476445 1.010489 3.201930 4.549940 2.411548 5.982635 7.399158 6.231679 4.268015 2.139343 2.002158 3.052811 3.708576 5.462278 6.268496 7.947529 8.029834 7.511150 6.835837 6.949475 5.405570 2.937164 2.320399 0.000000 7.980289 5.928558 3.430095 4.194600 6.473387 5.467276 5.464723 6.810589 5.018199 5.427313 2.161634 4.242162 1.094304 6.363236 4.832184 6.900207 6.829609 7.540812 7.312307 4.990252 5.919126 4.180415 2.497846 2.497219 3.983773 0.000000 7.006678 6.058197 2.767982 4.064029 5.993464 4.582227 6.001661 7.488187 5.557285 5.252716 2.173279 3.653905 1.093924 5.598200 5.538473 6.951146 7.733879 8.087832 7.970475 5.833605 6.289830 4.541311 3.076117 2.518157 2.983365 1.773248 0.000000 6.574880 4.545814 2.785476 2.919210 4.978176 4.260250 4.321975 5.794990 3.787474 3.997429 2.171972 3.106838 1.092623 4.961459 3.954765 5.450719 6.023918 6.366206 6.367915 4.078621 4.556218 2.789868 2.515571 3.075259 3.489372 1.771996 1.774812 0.000000 C8H14ClN5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201.57209999999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;1;2;3;4;5;6;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nCl0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5765,-1.5852,.2545;1.3283,-1.6063,-.0885;-.8584,2.4472,-.4776;.3013,.4581,-.2694;-.9651,-1.5475,.0694;-2.0894,.5354,-.1293;2.6972,-1.081,-.1873;3.6034,-2.1853,-.7269;3.1832,-.5453,1.1625;.2098,-.868,-.0982;.3437,3.2705,-.5965;-.8637,1.1192,-.2878;.9661,3.6266,.7525;-2.018,-.7647,.0377;2.6697,-.2578,-.9045;1.2067,-2.593,.0988;4.625,-1.8126,-.832;3.6257,-3.0404,-.0423;3.2614,-2.5338,-1.7053;4.1878,-.1238,1.062;3.2195,-1.3495,1.9044;2.5188,.2391,1.5319;1.0652,2.7396,-1.2197;.051,4.1763,-1.1313;-1.7572,2.9058,-.4238;1.8464,4.259,.6024;.2545,4.1727,1.3787;1.2789,2.7262,1.2867; 0.6294494 0.4394726 0.2758817 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= 411 411 411 411 411 MxSgAt= 28 MxSgA2= 28. 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= 400 RedAO= T EigKep= 1.61D-05 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 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= 412 412 412 412 412 MxSgAt= 28 MxSgA2= 28. 1 2.11216755e+00 1.55275205e+00 -1.95857094e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 17 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014589096 -0.008606792 -0.001365405 -0.002575397 -0.006101034 0.000250491 0.004040733 0.006154862 0.001558721 -0.009512287 0.005543463 0.000515709 0.001589356 -0.012184002 -0.001035743 0.011255899 0.004948758 -0.000127420 -0.005304886 0.003364924 0.001374818 -0.002573202 -0.001774929 0.003174080 -0.001579507 0.001129426 -0.004027137 -0.003412753 -0.000226428 -0.000151431 -0.005562274 0.004154315 0.002837353 -0.001461329 0.002581030 0.000248848 -0.001193572 0.001676139 -0.003180601 -0.001749827 0.000868852 0.000248661 0.000768298 0.000365035 0.000048046 0.000345586 -0.001795371 -0.000258131 -0.001879358 0.001035421 -0.000288605 0.000318283 -0.001864890 -0.001179584 0.001540132 0.000133673 0.001561509 -0.001908795 0.000872813 0.000696688 0.000312266 -0.002180334 -0.000254309 0.001678360 0.001034834 -0.000779816 -0.000521048 -0.001296852 0.000157984 0.000946384 0.001378529 0.001252894 0.002080900 0.000534377 -0.000335452 -0.002062567 0.001466230 0.000605900 0.002099368 0.000820006 -0.000409248 -0.000267856 -0.002032054 -0.001138820 0.014589096 0.003538612 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1047.52863997588 -1047.52864225420 -0.000002278320 -1047.52864226083 -0.000000006627 -1047.52864227937 -0.000000018536 -1047.52864228021 -0.000000000841 -1047.52864228031 -0.000000000102 -1047.52864228031 0.000000000000 -1047.52864228 7 1.043871092667e+03 -4.476891323099e+03 1.377333068670e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324269987 LenY= 11324098150 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) PT15441S Sun Mar 5 21:26:16 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl N N N N N C C C C C C C C H H H H H H H H H H H H H H 0.381868 -0.194460 -0.288379 -0.337610 -0.091507 -0.117483 -0.016236 -0.509272 -0.480849 0.034575 -0.097878 0.090381 -0.482063 -0.463161 0.181619 0.339458 0.155584 0.152644 0.153216 0.153608 0.153769 0.152432 0.173306 0.160399 0.339867 0.154038 0.151632 0.150502 -0.00000 -101.55735 -14.34328 -14.34147 -14.31627 -14.31625 -14.30808 -10.30573 -10.29184 -10.29179 -10.21246 -10.20475 -10.15921 -10.15677 -10.15491 -9.47237 -7.23669 -7.22758 -7.22668 -1.04584 -0.97679 -0.95464 -0.89561 -0.88328 -0.84006 -0.78153 -0.75882 -0.69025 -0.67333 -0.66211 -0.62583 -0.59811 -0.57153 -0.56145 -0.50130 -0.48811 -0.47739 -0.46530 -0.45035 -0.44390 -0.43399 -0.42065 -0.41410 -0.39251 -0.38774 -0.38026 -0.37458 -0.37412 -0.36440 -0.34989 -0.34616 -0.34161 -0.32915 -0.30645 -0.28696 -0.27805 -0.25299 -0.24613 -0.02944 -0.01454 0.00173 0.00951 0.01633 0.01877 0.02383 0.03501 0.03959 0.04385 0.04672 0.05499 0.05927 0.06752 0.07060 0.07509 0.07856 0.08312 0.08466 0.08789 0.09630 0.10048 0.10767 0.10923 0.11204 0.11815 0.12288 0.12711 0.12888 0.13642 0.14180 0.14471 0.15086 0.15742 0.16455 0.16913 0.17155 0.17458 0.18150 0.18360 0.19009 0.19263 0.19494 0.19994 0.20957 0.21338 0.21560 0.21835 0.22388 0.22957 0.23036 0.23524 0.24086 0.24380 0.24658 0.24832 0.25162 0.25930 0.26111 0.26598 0.26970 0.27403 0.27606 0.28610 0.29093 0.29530 0.30213 0.30728 0.30862 0.31361 0.32126 0.32805 0.33572 0.34212 0.34622 0.35253 0.35815 0.36412 0.37196 0.37779 0.39335 0.40284 0.40508 0.41366 0.42480 0.43582 0.44351 0.45411 0.46385 0.46889 0.48529 0.49253 0.49833 0.51358 0.52415 0.53028 0.54235 0.56659 0.56990 0.57568 0.57862 0.58668 0.60427 0.61580 0.62037 0.63410 0.63853 0.64353 0.65460 0.65570 0.66817 0.67980 0.68859 0.69129 0.70181 0.71060 0.71595 0.72647 0.73126 0.74062 0.75766 0.76099 0.76367 0.77732 0.78216 0.79701 0.82483 0.83563 0.84064 0.85205 0.85474 0.86457 0.87018 0.87734 0.88374 0.89674 0.90491 0.91515 0.91855 0.93235 0.94192 0.94841 0.95253 0.96487 0.97876 0.99065 0.99881 1.00074 1.01831 1.02863 1.03654 1.06118 1.09670 1.11300 1.11831 1.13032 1.14690 1.17951 1.18583 1.21581 1.22519 1.24292 1.24596 1.28075 1.29855 1.32491 1.33817 1.35300 1.37767 1.38578 1.40099 1.40900 1.42251 1.42515 1.46072 1.46813 1.47052 1.47373 1.48283 1.53153 1.54786 1.55214 1.56211 1.57318 1.58141 1.58551 1.59144 1.59540 1.61108 1.61964 1.63529 1.64999 1.66247 1.67118 1.67598 1.68813 1.69388 1.72165 1.72569 1.75325 1.75619 1.77436 1.77783 1.79005 1.79440 1.81283 1.81986 1.84637 1.87326 1.89704 1.91590 1.93065 1.93595 1.95762 1.98050 1.99024 2.03455 2.05533 2.06344 2.09334 2.12149 2.13353 2.14083 2.15493 2.16514 2.17986 2.18986 2.19759 2.22667 2.25037 2.28709 2.31518 2.32079 2.32710 2.34712 2.35285 2.36996 2.37277 2.40436 2.43960 2.45489 2.46684 2.47192 2.47867 2.48527 2.50265 2.52017 2.52330 2.53233 2.54250 2.55079 2.56150 2.57613 2.57999 2.60034 2.61875 2.62226 2.62991 2.63840 2.65105 2.67286 2.69690 2.70562 2.71401 2.71890 2.73104 2.73896 2.75602 2.76742 2.79145 2.81262 2.82422 2.83692 2.85507 2.86747 2.88240 2.88505 2.89497 2.91753 2.92148 2.93743 2.93998 2.96553 2.99102 2.99968 3.06620 3.16718 3.22255 3.25171 3.28157 3.31229 3.36091 3.46492 3.53702 3.59154 3.61046 3.63764 3.65147 3.70688 3.76619 3.79272 3.79963 3.81034 3.82350 3.84204 3.85224 3.86171 3.91408 3.92491 3.94144 3.94987 3.96648 4.11552 4.23130 4.30726 4.32559 4.45015 4.46483 4.78049 4.80172 4.86108 4.88231 5.13772 5.25404 5.31777 9.78118 23.79650 23.82723 23.86040 23.88136 23.89714 23.97067 23.97574 23.98734 25.82364 26.15011 26.62615 35.49990 35.61586 35.67511 35.72213 35.75061 215.77382 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl N N N N N C C C C C C C C H H H H H H H H H H H H H H 0.378071 -0.229392 -0.314130 -0.284639 -0.072545 -0.111647 -0.091516 -0.527471 -0.431654 0.029016 -0.130046 0.071747 -0.440756 -0.439843 0.174786 0.343554 0.161829 0.157051 0.156781 0.153644 0.155609 0.155243 0.168045 0.165887 0.343254 0.154855 0.151756 0.152510 -0.00000 2.46807870e+00 1.27994749e+00 -1.98315167e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.2732 3.2533 -0.5041 7.0846 -95.9055 -77.9815 -92.9494 -10.8728 0.1737 -1.6629 -6.9600 10.9640 -4.0040 -10.8728 0.1737 -1.6629 57.3137 51.3709 -2.0670 9.9502 1.4083 -4.2231 -1.4484 -0.2009 -7.7756 -1.2013 -2929.9820 -1907.8630 -297.0916 -23.5240 -16.3623 -77.1290 -44.1452 -8.2911 -4.2143 -808.0873 -544.7759 -403.9042 -6.3631 5.6567 -0.9962 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1047.5286423 4.864E-9 8.659E-6 -4.5254844,7.6226908,-3.0972063,8.5734666,-0.5344458,0.2317106 C01 [X(C8H14Cl1N5)] -2.4143302 1.3886406 0.1081385 0.000019915 -0.000015939 -0.000008797 -0.000019314 0.000003312 0.000004336 -0.000015643 0.000029692 -0.000001401 -0.000011479 0.000015508 -0.000009794 -0.000003146 -0.000017443 -0.000000734 0.000014973 0.000015546 -0.000016968 0.000000485 -0.000010136 0.000004566 -0.000001093 0.000004357 0.000004717 -0.000000784 -0.000000296 0.000004842 0.000003252 0.000000426 -0.000004909 0.000017392 -0.000010661 -0.000011789 -0.000003835 -0.000015591 0.000015263 -0.000003646 -0.000006419 0.000007694 -0.000001148 0.000005694 0.000020772 0.000004290 0.000002276 -0.000002499 -0.000000127 -0.000005123 -0.000006274 -0.000003279 -0.000000858 -0.000001106 0.000003046 -0.000006654 -0.000004512 0.000001798 -0.000003876 0.000003611 -0.000003587 0.000001795 -0.000001759 0.000001324 -0.000001489 -0.000004906 0.000002640 0.000002318 -0.000004654 -0.000004315 0.000002695 0.000008001 -0.000000842 0.000006885 0.000003106 0.000004407 -0.000000848 0.000009182 -0.000004593 0.000003926 0.000002913 0.000003634 0.000002067 -0.000003401 -0.000000325 -0.000001162 -0.000005498 201.57209999999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;1;2;3;4;5;6;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nCl0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3981,-1.6904,-.1227;-1.4996,-1.4885,.2596;.8465,2.4938,.2849;-.3916,.5416,.256;.7924,-1.5339,.0792;1.9986,.5123,.0909;-2.846,-.903,.3242;-3.7881,-1.921,.963;-3.3261,-.4649,-1.0624;-.3533,-.7968,.1977;-.3215,3.3711,.3428;.7983,1.1553,.2088;-.9448,3.6358,-1.0267;1.8751,-.7935,.0358;-2.7786,-.0237,.9684;-1.4184,-2.4915,.1561;-4.7933,-1.5007,1.0441;-3.8511,-2.8295,.354;-3.4489,-2.1985,1.9648;-4.3124,.0029,-.9902;-3.4018,-1.3271,-1.7328;-2.636,.2585,-1.5025;-1.0559,2.9238,1.0146;.0121,4.3067,.7961;1.7617,2.9103,.1851;-1.7982,4.313,-.924;-.2196,4.0983,-1.7027;-1.2981,2.7065,-1.4798; Gaussian 16 GINC-GARGANTA DAVIDVAR Optimization Atrazine/ CONF4 octanol EM64L-G16RevC.01 78 C1[X(C8H14ClN5)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201.57209999999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;1;2;3;4;5;6;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nCl0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3981,-1.6904,-.1227;-1.4996,-1.4885,.2596;.8465,2.4938,.2849;-.3916,.5416,.256;.7924,-1.5339,.0792;1.9986,.5123,.0909;-2.846,-.903,.3242;-3.7881,-1.921,.963;-3.3261,-.4649,-1.0624;-.3533,-.7968,.1977;-.3215,3.3711,.3428;.7983,1.1553,.2088;-.9448,3.6358,-1.0267;1.8751,-.7935,.0358;-2.7786,-.0237,.9685;-1.4184,-2.4915,.1561;-4.7933,-1.5007,1.0441;-3.8511,-2.8295,.354;-3.4489,-2.1985,1.9648;-4.3124,.0029,-.9902;-3.4018,-1.3271,-1.7328;-2.636,.2585,-1.5025;-1.0559,2.9238,1.0146;.0121,4.3067,.7961;1.7617,2.9103,.1851;-1.7982,4.313,-.924;-.2196,4.0983,-1.7027;-1.2981,2.7065,-1.4798; Optimization Atrazine/ CONF4 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/davidvar/Almacen/Triazines/Atrazine/gaussian/octanol/CONF4/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 14 7 10 16 11 12 25 10 12 10 14 12 14 8 9 15 17 18 19 20 21 22 13 23 24 26 27 28 1.7746 1.4696 1.3403 1.0116 1.4619 1.3415 1.0105 1.3402 1.3396 1.3676 1.3123 1.3668 1.3128 1.5271 1.5314 1.0921 1.0926 1.0956 1.0934 1.094 1.0947 1.0924 1.5278 1.0912 1.0918 1.0943 1.0939 1.0926 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 7 7 10 11 11 12 10 10 12 2 2 2 8 8 9 7 7 7 17 17 18 7 7 7 20 20 21 2 2 4 3 3 3 13 13 23 3 3 4 11 11 11 26 26 27 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 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 10 16 16 12 25 25 12 14 14 8 9 15 9 15 15 17 18 19 18 19 19 20 21 22 21 22 22 4 5 5 13 23 24 23 24 24 4 6 6 26 27 28 27 28 28 5 6 6 125.4497 118.2329 115.9973 124.9121 118.6926 115.9907 115.5079 112.9498 112.8919 108.5428 111.1847 106.8657 112.0912 109.1519 108.8524 110.0096 110.8395 111.1613 107.9021 108.3649 108.4644 110.1953 110.5421 110.872 108.3489 108.2343 108.5706 119.274 116.2556 124.4703 113.2312 108.4221 106.6534 110.3858 110.3875 107.5342 119.1446 116.2808 124.5742 109.9535 110.8993 110.8733 108.2619 108.2442 108.524 115.2044 115.1957 129.5999 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 10 10 10 16 16 16 7 7 16 16 12 12 12 25 25 25 11 11 25 25 12 12 10 10 14 14 10 10 14 14 12 12 2 2 2 9 9 9 15 15 15 2 2 2 8 8 8 15 15 15 3 3 3 23 23 23 24 24 24 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 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 12 12 12 12 10 10 12 12 10 10 14 14 12 12 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 8 9 15 8 9 15 4 5 4 5 13 23 24 13 23 24 4 6 4 6 2 5 3 6 2 4 1 6 3 4 1 5 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 26 27 28 26 27 28 26 27 28 -156.1911 80.0688 -38.5921 30.5864 -93.1536 148.1855 3.1486 -176.9728 176.5058 -3.6156 -80.9608 41.8949 157.4313 91.4293 -145.715 -30.1786 -3.6377 176.5785 -176.2122 4.004 178.9878 -0.8802 -178.877 0.8876 -179.4506 0.421 -179.8228 0.1077 179.3372 -0.4335 179.8283 -0.1022 178.6931 -62.0544 58.6587 -58.1108 61.1416 -178.1453 62.5614 -178.1862 -57.4731 -177.8304 62.4314 -58.024 60.475 -59.2631 -179.7185 -60.3705 179.8914 59.436 -178.7875 -59.0858 61.5496 59.4507 179.1523 -60.2122 -59.2997 60.4019 -178.9626 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00152 0.00177 0.00257 0.00257 0.00338 0.00353 0.00415 0.01363 0.01456 0.01770 0.01823 0.02268 0.04008 0.04293 0.04361 0.04410 0.04435 0.04469 0.04504 0.04617 0.04787 0.04908 0.04970 0.05348 0.05513 0.07273 0.08376 0.11424 0.12044 0.12130 0.12165 0.12424 0.12826 0.12838 0.13289 0.13494 0.14523 0.14808 0.15062 0.16066 0.17297 0.18334 0.19007 0.19440 0.20462 0.21946 0.22706 0.24416 0.25592 0.25732 0.28025 0.28106 0.28615 0.29282 0.32227 0.32896 0.32999 0.33159 0.33199 0.33363 0.33415 0.33544 0.33569 0.34042 0.34124 0.34132 0.34899 0.35582 0.36177 0.39736 0.41742 0.46206 0.46527 0.47865 0.52604 0.56181 0.59092 0.62304 Angle between quadratic step and forces= 78.47 degrees. 1 2 0.00090628 0.00000041 0.00000024 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 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 3.35353 2.77711 2.53278 1.91171 2.76263 2.53498 1.90955 2.53260 2.53157 2.58432 2.47991 2.58288 2.48080 2.88574 2.89387 2.06379 2.06468 2.07033 2.06627 2.06738 2.06875 2.06424 2.88708 2.06212 2.06325 2.06793 2.06722 2.06476 2.18951 2.06355 2.02454 2.18013 2.07158 2.02442 2.01599 1.97135 1.97033 1.89443 1.94054 1.86516 1.95636 1.90506 1.89983 1.92003 1.93451 1.94013 1.88325 1.89132 1.89306 1.92327 1.92932 1.93508 1.89105 1.88904 1.89491 2.08172 2.02904 2.17242 1.97626 1.89232 1.86145 1.92659 1.92663 1.87683 2.07947 2.02948 2.17423 1.91905 1.93556 1.93510 1.88953 1.88922 1.89410 2.01070 2.01054 2.26194 -2.72605 1.39746 -0.67356 0.53383 -1.62584 2.58632 0.05495 -3.08876 3.08061 -0.06310 -1.41303 0.73120 2.74770 1.59574 -2.54321 -0.52672 -0.06349 3.08188 -3.07548 0.06988 3.12393 -0.01536 -3.12199 0.01549 -3.13200 0.00735 -3.13850 0.00188 3.13002 -0.00757 3.13860 -0.00178 3.11878 -1.08305 1.02379 -1.01423 1.06712 -3.10922 1.09190 -3.10994 -1.00309 -3.10373 1.08963 -1.01271 1.05549 -1.03434 -3.13668 -1.05366 3.13970 1.03735 -3.12043 -1.03124 1.07424 1.03761 3.12680 -1.05090 -1.03497 1.05421 -3.12349 0.00003 -0.00001 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -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 0.00001 0.00000 -0.00000 -0.00000 -0.00001 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 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 -0.00004 0.00003 0.00002 -0.00005 0.00003 0.00000 0.00004 0.00002 0.00003 0.00002 0.00005 0.00002 0.00002 0.00002 -0.00001 0.00001 0.00003 0.00001 0.00001 0.00001 0.00002 0.00000 0.00004 0.00002 0.00002 0.00002 0.00000 0.00011 -0.00007 -0.00006 0.00004 0.00006 -0.00002 -0.00003 0.00001 -0.00003 -0.00000 -0.00003 -0.00005 0.00003 0.00006 -0.00001 0.00004 -0.00005 0.00000 0.00000 0.00003 -0.00003 0.00004 0.00002 0.00001 -0.00001 -0.00000 -0.00006 0.00006 -0.00006 -0.00000 0.00006 0.00007 -0.00002 -0.00000 -0.00005 -0.00006 0.00000 -0.00003 0.00003 -0.00004 -0.00001 0.00006 0.00000 0.00001 -0.00003 -0.00004 0.00003 0.00001 0.00110 0.00108 0.00114 0.00126 0.00125 0.00130 -0.00014 -0.00019 -0.00030 -0.00036 0.00063 0.00072 0.00067 0.00138 0.00147 0.00142 0.00017 0.00003 -0.00056 -0.00070 -0.00026 -0.00020 0.00017 0.00032 0.00008 0.00002 0.00026 0.00007 -0.00010 -0.00025 -0.00015 0.00004 0.00023 0.00023 0.00017 0.00022 0.00021 0.00015 0.00026 0.00026 0.00020 -0.00003 -0.00005 -0.00000 -0.00003 -0.00005 0.00000 -0.00011 -0.00014 -0.00009 -0.00008 -0.00011 -0.00011 -0.00021 -0.00024 -0.00024 -0.00009 -0.00012 -0.00012 0.00013 -0.00004 0.00003 0.00002 -0.00005 0.00003 0.00000 0.00004 0.00002 0.00003 0.00002 0.00005 0.00002 0.00002 0.00002 -0.00001 0.00001 0.00003 0.00001 0.00001 0.00001 0.00002 0.00000 0.00004 0.00002 0.00002 0.00002 0.00000 0.00011 -0.00007 -0.00006 0.00004 0.00006 -0.00002 -0.00003 0.00001 -0.00003 -0.00000 -0.00003 -0.00005 0.00003 0.00006 -0.00001 0.00004 -0.00005 0.00000 0.00000 0.00003 -0.00003 0.00004 0.00002 0.00001 -0.00001 -0.00000 -0.00006 0.00006 -0.00006 -0.00000 0.00006 0.00007 -0.00002 -0.00000 -0.00005 -0.00006 0.00000 -0.00003 0.00003 -0.00004 -0.00001 0.00006 0.00000 0.00001 -0.00003 -0.00004 0.00003 0.00001 0.00110 0.00108 0.00114 0.00126 0.00125 0.00130 -0.00014 -0.00019 -0.00030 -0.00036 0.00063 0.00072 0.00067 0.00138 0.00147 0.00142 0.00017 0.00003 -0.00056 -0.00070 -0.00026 -0.00020 0.00017 0.00032 0.00008 0.00002 0.00026 0.00007 -0.00010 -0.00025 -0.00015 0.00004 0.00023 0.00023 0.00017 0.00022 0.00021 0.00015 0.00026 0.00026 0.00020 -0.00003 -0.00005 -0.00000 -0.00003 -0.00005 0.00000 -0.00011 -0.00014 -0.00009 -0.00008 -0.00011 -0.00011 -0.00021 -0.00024 -0.00024 -0.00009 -0.00012 -0.00012 3.35366 2.77707 2.53280 1.91173 2.76258 2.53501 1.90955 2.53264 2.53159 2.58436 2.47993 2.58293 2.48082 2.88577 2.89389 2.06378 2.06469 2.07035 2.06629 2.06739 2.06876 2.06427 2.88708 2.06216 2.06326 2.06795 2.06724 2.06476 2.18962 2.06348 2.02448 2.18017 2.07164 2.02440 2.01597 1.97135 1.97031 1.89443 1.94051 1.86511 1.95639 1.90512 1.89982 1.92007 1.93447 1.94013 1.88325 1.89136 1.89303 1.92331 1.92934 1.93509 1.89104 1.88904 1.89486 2.08178 2.02898 2.17242 1.97632 1.89239 1.86143 1.92659 1.92658 1.87676 2.07947 2.02945 2.17426 1.91901 1.93554 1.93517 1.88953 1.88923 1.89408 2.01066 2.01057 2.26195 -2.72495 1.39854 -0.67242 0.53510 -1.62459 2.58763 0.05481 -3.08895 3.08031 -0.06346 -1.41240 0.73192 2.74836 1.59712 -2.54174 -0.52530 -0.06332 3.08191 -3.07605 0.06918 3.12367 -0.01556 -3.12182 0.01581 -3.13193 0.00736 -3.13824 0.00195 3.12992 -0.00781 3.13845 -0.00175 3.11902 -1.08282 1.02395 -1.01401 1.06734 -3.10907 1.09216 -3.10968 -1.00290 -3.10376 1.08958 -1.01271 1.05546 -1.03439 -3.13668 -1.05378 3.13956 1.03727 -3.12051 -1.03135 1.07414 1.03740 3.12656 -1.05114 -1.03507 1.05409 -3.12361 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000007 0.003198 0.000906 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.280650e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 414 A 400 A 400 633 414 57 57 1008.1900598108 28 28 28 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 -0.0237117811 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 4.916830 0.000000 4.917761 4.622060 0.000000 4.414427 2.312828 2.311831 0.000000 2.618183 2.299629 4.033313 2.396040 0.000000 2.618431 4.033501 2.300279 2.396022 2.375258 0.000000 6.309454 1.469585 5.017404 2.848847 3.700879 5.052487 0.000000 7.271473 2.432893 6.436602 4.254525 4.681086 6.337782 1.527070 0.000000 6.899273 2.476149 5.289560 3.370857 4.405489 5.535062 1.531372 2.536925 0.000000 3.869717 1.340288 3.503545 1.340193 1.367565 2.693781 2.498162 3.694260 3.245778 0.000000 6.298503 5.001091 1.461920 2.831711 5.036844 3.690399 4.964070 6.356824 5.071231 4.170537 0.000000 3.868774 3.503281 1.341454 1.339648 2.692403 1.366800 4.187022 5.573870 4.609950 2.266515 2.486253 0.000000 6.931570 5.312383 2.496653 3.394953 5.564837 4.434950 5.103053 6.551533 4.742173 4.636468 1.527776 3.273769 0.000000 1.774610 3.452798 3.453455 2.639835 1.312314 1.312783 4.731161 5.848319 5.325963 2.234274 4.718397 2.233269 5.357182 0.000000 6.490022 2.069702 4.466115 2.554411 3.977906 4.886589 1.092110 2.149168 2.149100 2.659626 4.237204 3.842042 4.553688 4.808227 0.000000 4.890697 1.011632 5.477203 3.203809 2.410584 4.550066 2.142345 2.567496 3.038252 2.002102 5.967321 4.268064 6.258441 3.707413 2.932578 0.000000 8.276338 3.385854 6.952665 4.916052 5.668611 7.147778 2.160438 1.092583 2.768221 4.574460 6.650100 6.246472 6.744168 6.781190 2.499255 3.627728 0.000000 7.353701 2.708653 7.099997 4.831436 4.828767 6.742112 2.173147 1.095570 2.805907 4.048610 7.134894 6.125149 7.221795 6.085729 3.066010 2.464035 1.769154 0.000000 7.176158 2.685346 6.579468 4.446921 4.688894 6.366670 2.175559 1.093426 3.490563 3.830137 6.590313 5.689464 7.018490 5.834331 2.484270 2.734932 1.772601 1.776134 0.000000 7.941785 3.420215 5.868925 4.149223 5.437352 6.423111 2.167643 2.791320 1.094008 4.210056 5.389719 5.374447 4.953831 6.322296 2.487871 3.988880 2.575000 3.168947 3.784670 0.000000 6.997410 2.759360 6.059528 4.063105 4.573620 5.989412 2.172571 2.787377 1.094735 3.647060 5.989094 5.250995 5.582637 5.590876 3.063281 2.976190 3.110925 2.610355 3.799160 1.774640 0.000000 6.489481 2.729212 4.507711 2.865366 4.179618 4.907441 2.174926 3.486630 1.092350 3.035614 4.295445 3.940513 3.807004 4.880894 2.491123 3.434566 3.772820 3.802496 4.326632 1.771425 1.775770 0.000000 6.513238 4.498348 2.082367 2.586789 4.915525 3.999777 4.280851 5.562381 4.577227 3.873430 1.091227 2.685984 2.164796 4.833926 3.414345 5.494922 5.791835 6.430438 5.732989 4.812027 5.578630 3.992072 0.000000 6.947980 6.013106 2.060133 3.824984 5.935966 4.340614 5.960932 7.297544 6.112760 5.151407 1.091824 3.300596 2.165266 5.482779 5.154637 6.976530 7.541839 8.126857 7.460682 6.357259 7.056147 5.355781 1.760895 0.000000 4.892775 5.476445 1.010489 3.201930 4.549940 2.411548 5.982635 7.399158 6.231679 4.268015 2.139343 2.002158 3.052811 3.708576 5.462278 6.268496 7.947529 8.029834 7.511150 6.835837 6.949475 5.405570 2.937164 2.320399 0.000000 7.980289 5.928558 3.430095 4.194600 6.473387 5.467276 5.464723 6.810589 5.018199 5.427313 2.161634 4.242162 1.094304 6.363236 4.832184 6.900207 6.829609 7.540812 7.312307 4.990252 5.919126 4.180415 2.497846 2.497219 3.983773 0.000000 7.006678 6.058197 2.767982 4.064029 5.993464 4.582227 6.001661 7.488187 5.557285 5.252716 2.173279 3.653905 1.093924 5.598200 5.538473 6.951146 7.733879 8.087832 7.970475 5.833605 6.289830 4.541311 3.076117 2.518157 2.983365 1.773248 0.000000 6.574880 4.545814 2.785476 2.919210 4.978176 4.260250 4.321975 5.794990 3.787474 3.997429 2.171972 3.106838 1.092623 4.961459 3.954765 5.450719 6.023918 6.366206 6.367915 4.078621 4.556218 2.789868 2.515571 3.075259 3.489372 1.771996 1.774812 0.000000 C8H14ClN5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201.57209999999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;1;2;3;4;5;6;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nCl0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5765,-1.5852,.2545;1.3283,-1.6063,-.0885;-.8584,2.4472,-.4776;.3013,.4581,-.2694;-.9651,-1.5475,.0694;-2.0894,.5354,-.1293;2.6972,-1.081,-.1873;3.6034,-2.1853,-.7269;3.1832,-.5453,1.1625;.2098,-.868,-.0982;.3437,3.2705,-.5965;-.8637,1.1192,-.2878;.9661,3.6266,.7525;-2.018,-.7647,.0377;2.6697,-.2578,-.9045;1.2067,-2.593,.0988;4.625,-1.8126,-.832;3.6257,-3.0404,-.0423;3.2614,-2.5338,-1.7053;4.1878,-.1238,1.062;3.2195,-1.3495,1.9044;2.5188,.2391,1.5319;1.0652,2.7396,-1.2197;.051,4.1763,-1.1313;-1.7572,2.9058,-.4238;1.8464,4.259,.6024;.2545,4.1727,1.3787;1.2789,2.7262,1.2867; 0.6294494 0.4394726 0.2758817 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= 400 RedAO= T EigKep= 1.61D-05 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 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= 412 412 412 412 412 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1047.52864228030 -1047.52864228 1 1.043871092116e+03 -4.476891312153e+03 1.377333058276e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324269987 LenY= 11324098150 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8667 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=3251811942. 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= 80200 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.25D-14 1.15D-09 XBig12= 1.67D+02 6.30D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.25D-14 1.15D-09 XBig12= 2.86D+01 8.15D-01. 84 vectors produced by pass 2 Test12= 2.25D-14 1.15D-09 XBig12= 2.73D-01 6.39D-02. 84 vectors produced by pass 3 Test12= 2.25D-14 1.15D-09 XBig12= 1.33D-03 5.97D-03. 84 vectors produced by pass 4 Test12= 2.25D-14 1.15D-09 XBig12= 4.60D-06 3.63D-04. 64 vectors produced by pass 5 Test12= 2.25D-14 1.15D-09 XBig12= 8.25D-09 1.07D-05. 25 vectors produced by pass 6 Test12= 2.25D-14 1.15D-09 XBig12= 9.95D-12 3.17D-07. 3 vectors produced by pass 7 Test12= 2.25D-14 1.15D-09 XBig12= 1.38D-14 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 512 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.659 -1.831 230.779 -2.354 -7.819 136.743 243.910 -6.518 250.362 -4.156 -12.076 150.450 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8228.900S Sun Mar 5 21:45:01 2023 -101.55735 -14.34328 -14.34147 -14.31627 -14.31625 -14.30808 -10.30573 -10.29184 -10.29179 -10.21246 -10.20475 -10.15921 -10.15677 -10.15491 -9.47237 -7.23669 -7.22758 -7.22668 -1.04584 -0.97679 -0.95464 -0.89561 -0.88328 -0.84006 -0.78153 -0.75882 -0.69025 -0.67333 -0.66211 -0.62583 -0.59811 -0.57153 -0.56145 -0.50130 -0.48811 -0.47739 -0.46530 -0.45035 -0.44390 -0.43399 -0.42065 -0.41410 -0.39251 -0.38774 -0.38026 -0.37458 -0.37412 -0.36440 -0.34989 -0.34616 -0.34161 -0.32915 -0.30645 -0.28696 -0.27805 -0.25299 -0.24613 -0.02944 -0.01454 0.00173 0.00951 0.01633 0.01877 0.02383 0.03501 0.03959 0.04385 0.04672 0.05499 0.05927 0.06752 0.07060 0.07509 0.07856 0.08312 0.08466 0.08789 0.09630 0.10048 0.10767 0.10923 0.11204 0.11815 0.12288 0.12711 0.12888 0.13642 0.14180 0.14471 0.15086 0.15742 0.16455 0.16913 0.17155 0.17458 0.18150 0.18360 0.19009 0.19263 0.19494 0.19994 0.20957 0.21338 0.21560 0.21835 0.22388 0.22957 0.23036 0.23524 0.24086 0.24380 0.24658 0.24832 0.25162 0.25930 0.26111 0.26598 0.26970 0.27403 0.27606 0.28610 0.29093 0.29530 0.30213 0.30728 0.30862 0.31361 0.32126 0.32805 0.33572 0.34212 0.34622 0.35253 0.35815 0.36412 0.37196 0.37779 0.39335 0.40284 0.40508 0.41366 0.42480 0.43582 0.44351 0.45411 0.46385 0.46889 0.48529 0.49253 0.49833 0.51358 0.52415 0.53028 0.54235 0.56659 0.56990 0.57568 0.57862 0.58668 0.60427 0.61580 0.62037 0.63410 0.63853 0.64353 0.65460 0.65570 0.66817 0.67980 0.68859 0.69129 0.70181 0.71060 0.71595 0.72647 0.73126 0.74062 0.75766 0.76099 0.76367 0.77732 0.78216 0.79701 0.82484 0.83563 0.84064 0.85205 0.85474 0.86457 0.87018 0.87734 0.88374 0.89674 0.90491 0.91515 0.91855 0.93235 0.94192 0.94841 0.95253 0.96487 0.97876 0.99065 0.99881 1.00074 1.01831 1.02863 1.03654 1.06118 1.09670 1.11300 1.11831 1.13032 1.14690 1.17951 1.18583 1.21581 1.22519 1.24292 1.24596 1.28075 1.29855 1.32491 1.33817 1.35300 1.37767 1.38578 1.40099 1.40900 1.42251 1.42515 1.46072 1.46813 1.47052 1.47373 1.48283 1.53153 1.54786 1.55214 1.56211 1.57318 1.58141 1.58551 1.59144 1.59540 1.61108 1.61964 1.63529 1.64999 1.66247 1.67118 1.67598 1.68813 1.69388 1.72165 1.72569 1.75325 1.75619 1.77436 1.77783 1.79005 1.79440 1.81283 1.81986 1.84637 1.87326 1.89704 1.91590 1.93065 1.93595 1.95762 1.98050 1.99024 2.03455 2.05533 2.06344 2.09334 2.12149 2.13353 2.14083 2.15493 2.16514 2.17986 2.18986 2.19759 2.22667 2.25037 2.28709 2.31518 2.32079 2.32710 2.34712 2.35285 2.36996 2.37277 2.40436 2.43960 2.45489 2.46684 2.47192 2.47867 2.48527 2.50265 2.52017 2.52330 2.53233 2.54250 2.55079 2.56150 2.57613 2.57999 2.60034 2.61875 2.62226 2.62991 2.63840 2.65105 2.67286 2.69690 2.70562 2.71401 2.71890 2.73104 2.73896 2.75602 2.76742 2.79145 2.81262 2.82422 2.83692 2.85507 2.86747 2.88240 2.88505 2.89497 2.91753 2.92148 2.93743 2.93998 2.96553 2.99102 2.99968 3.06620 3.16718 3.22255 3.25171 3.28157 3.31229 3.36091 3.46492 3.53702 3.59154 3.61046 3.63764 3.65147 3.70688 3.76619 3.79272 3.79963 3.81034 3.82350 3.84204 3.85224 3.86171 3.91408 3.92491 3.94144 3.94987 3.96648 4.11552 4.23130 4.30726 4.32559 4.45015 4.46483 4.78049 4.80172 4.86108 4.88231 5.13772 5.25404 5.31777 9.78119 23.79650 23.82723 23.86040 23.88136 23.89714 23.97067 23.97574 23.98734 25.82364 26.15011 26.62615 35.49990 35.61586 35.67511 35.72213 35.75061 215.77382 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl N N N N N C C C C C C C C H H H H H H H H H H H H H H 0.378071 -0.229392 -0.314130 -0.284639 -0.072546 -0.111647 -0.091516 -0.527471 -0.431654 0.029016 -0.130046 0.071748 -0.440756 -0.439842 0.174786 0.343554 0.161829 0.157051 0.156781 0.153644 0.155609 0.155243 0.168046 0.165887 0.343254 0.154855 0.151756 0.152510 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl N N N N N C C C C C C C C 0.378071 0.114163 0.029124 -0.284639 -0.072546 -0.111647 0.083270 -0.051810 0.032842 0.029016 0.203887 0.071748 0.018364 -0.439842 0.00000 2.46807762e+00 1.27994810e+00 -1.98315140e-01 2.34658599e+02 -1.83088749e+00 2.30779363e+02 -2.35442976e+00 -7.81901744e+00 1.36743288e+02 -8.2707 -6.5057 0.0020 0.0028 0.0029 9.6429 33.2976 43.2443 58.6963 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.2392 43.2298 58.6742 67.3194 104.5880 172.0513 172.6591 176.3522 187.7962 225.1316 234.8819 261.9197 277.9003 323.4405 363.8247 409.0552 431.0138 465.0485 490.7376 508.2333 515.6093 545.0227 655.5066 672.0034 694.6938 740.6763 807.4248 815.5647 843.2573 879.9673 927.5118 944.4483 962.9560 974.0467 995.9225 1067.5743 1097.8357 1140.1649 1149.0675 1162.1168 1185.5254 1193.4376 1259.5011 1273.5784 1335.2314 1341.0996 1366.9645 1379.3313 1399.8470 1405.0245 1418.7313 1421.0630 1428.7358 1471.1484 1475.5344 1477.6088 1478.7392 1487.7955 1491.6227 1496.2095 1543.0047 1550.2385 1603.0100 1618.8056 3020.1863 3024.0397 3024.9836 3062.2949 3064.2486 3085.0520 3087.2280 3094.7149 3096.3924 3101.8649 3104.5373 3114.8310 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1047.5286423 3.322E-9 8.656E-6 0.229625 0.2445387 -1047.2841036 -1047.2831594 -1047.3423799 -4.5254816,7.6226853,-3.0972037,8.5734703,-0.5344457,0.2317105 C01 [X(C8H14Cl1N5)] -2.4143291 1.3886412 0.1081385 -1.0665101 0.5526985 0.082322 0.5609967 -0.4382814 -0.0464437 0.0977837 -0.0543551 -0.1507673 -2.0159653 -0.6937387 -0.0130615 -0.7979044 -0.899794 0.1078913 0.1944648 0.1976705 -0.5988661 -0.5696339 0.008778 -0.1045133 0.1223909 -2.247397 0.0164583 -0.0864515 -0.2437562 -0.6004357 -1.3469673 -0.746556 0.0378755 -0.76453 -2.1471568 -0.0185019 0.0147241 -0.0149899 -0.3974866 -2.6473633 -0.368733 0.1192631 0.0414578 -1.2339933 -0.0270839 0.1692361 -0.0261646 -0.3307622 -1.446074 0.6943787 0.0797609 0.3063342 -2.41351 -0.0878669 0.1010716 -0.1515452 -0.3355492 1.0650842 0.0661366 0.0514441 -0.2830807 0.2242945 -0.0973228 -0.0976486 -0.1577883 0.437191 -0.0448923 -0.0265819 0.0243309 0.0000237 0.1031075 0.0847799 0.0244005 0.0723822 0.0705254 -0.0877953 -0.0618144 -0.0025363 0.0609285 0.1114704 0.0853582 0.0048611 0.1410827 -0.0687333 2.9246959 0.7418963 -0.101838 0.8599177 2.1721784 0.0315471 -0.1594802 0.0183127 0.3904083 0.5387762 -0.5075159 0.1014051 -0.2283923 0.6422391 -0.0629153 0.0732409 0.1225246 0.3785112 1.6950075 0.1537644 -0.0852316 0.0576971 3.3631645 0.065311 -0.0805425 0.150391 0.3976311 0.0550541 0.1425564 -0.0544551 0.0386719 0.0144824 -0.0006287 -0.1010522 -0.0387469 -0.0426299 2.7707185 -0.182272 -0.1823861 -0.1834668 2.5417389 0.1109134 -0.206726 0.1327971 0.2014261 -0.021621 -0.0517793 -0.0404059 0.048625 -0.0450696 -0.0740882 -0.0064372 -0.0685772 -0.0393515 0.1576952 0.0006904 0.0001116 0.1044392 0.3296788 -0.0204608 -0.0080671 -0.0453131 0.3539097 -0.165087 0.0407771 0.0330953 0.0806493 0.0232578 0.000299 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-0.0735401 -0.0849594 -0.1024285 -0.0443934 -0.0607496 0.0103814 234.7358624|1.4906379|231.3012611|-3.2901624|-0.1553593|136.1441259 0.000019865 -0.000015948 -0.000008791 -0.000019319 0.000003310 0.000004331 -0.000015653 0.000029663 -0.000001406 -0.000011468 0.000015535 -0.000009796 -0.000003140 -0.000017457 -0.000000732 0.000014869 0.000015495 -0.000016964 0.000000474 -0.000010161 0.000004590 -0.000001089 0.000004360 0.000004713 -0.000000784 -0.000000301 0.000004835 0.000003211 0.000000448 -0.000004908 0.000017396 -0.000010654 -0.000011778 -0.000003735 -0.000015660 0.000015256 -0.000003648 -0.000006418 0.000007682 -0.000001049 0.000005806 0.000020764 0.000004290 0.000002283 -0.000002498 -0.000000126 -0.000005128 -0.000006273 -0.000003278 -0.000000858 -0.000001106 0.000003046 -0.000006651 -0.000004511 0.000001798 -0.000003874 0.000003607 -0.000003594 0.000001798 -0.000001759 0.000001324 -0.000001490 -0.000004907 0.000002646 0.000002325 -0.000004658 -0.000004325 0.000002690 0.000008008 -0.000000841 0.000006893 0.000003108 0.000004415 -0.000000836 0.000009183 -0.000004599 0.000003930 0.000002915 0.000003640 0.000002069 -0.000003404 -0.000000328 -0.000001169 -0.000005500 201.57209999999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;1;2;3;4;5;6;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nCl0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3981,-1.6904,-.1227;-1.4996,-1.4885,.2596;.8465,2.4938,.2849;-.3916,.5416,.256;.7924,-1.5339,.0792;1.9986,.5123,.0909;-2.846,-.903,.3242;-3.7881,-1.921,.963;-3.3261,-.4649,-1.0624;-.3533,-.7968,.1977;-.3215,3.3711,.3428;.7983,1.1553,.2088;-.9448,3.6358,-1.0267;1.8751,-.7935,.0358;-2.7786,-.0237,.9684;-1.4184,-2.4915,.1561;-4.7933,-1.5007,1.0441;-3.8511,-2.8295,.354;-3.4489,-2.1985,1.9648;-4.3124,.0029,-.9902;-3.4018,-1.3271,-1.7328;-2.636,.2585,-1.5025;-1.0559,2.9238,1.0146;.0121,4.3067,.7961;1.7617,2.9103,.1851;-1.7982,4.313,-.924;-.2196,4.0983,-1.7027;-1.2981,2.7065,-1.4798; Gaussian 16 5-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C8H14ClN5)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201.57209999999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;1;2;3;4;5;6;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nCl0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3981,-1.6904,-.1227;-1.4996,-1.4885,.2596;.8465,2.4938,.2849;-.3916,.5416,.256;.7924,-1.5339,.0792;1.9986,.5123,.0909;-2.846,-.903,.3242;-3.7881,-1.921,.963;-3.3261,-.4649,-1.0624;-.3533,-.7968,.1977;-.3215,3.3711,.3428;.7983,1.1553,.2088;-.9448,3.6358,-1.0267;1.8751,-.7935,.0358;-2.7786,-.0237,.9685;-1.4184,-2.4915,.1561;-4.7933,-1.5007,1.0441;-3.8511,-2.8295,.354;-3.4489,-2.1985,1.9648;-4.3124,.0029,-.9902;-3.4018,-1.3271,-1.7328;-2.636,.2585,-1.5025;-1.0559,2.9238,1.0146;.0121,4.3067,.7961;1.7617,2.9103,.1851;-1.7982,4.313,-.924;-.2196,4.0983,-1.7027;-1.2981,2.7065,-1.4798; oldchk=/home/davidvar/Almacen/Triazines/Atrazine/gaussian/octanol/CONF4/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 Atrazine/ CONF4 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 414 A 400 A 400 633 414 57 57 1008.1900598108 28 28 28 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 -0.0237117811 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.916830 0.000000 4.917761 4.622060 0.000000 4.414427 2.312828 2.311831 0.000000 2.618183 2.299629 4.033313 2.396040 0.000000 2.618431 4.033501 2.300279 2.396022 2.375258 0.000000 6.309454 1.469585 5.017404 2.848847 3.700879 5.052487 0.000000 7.271473 2.432893 6.436602 4.254525 4.681086 6.337782 1.527070 0.000000 6.899273 2.476149 5.289560 3.370857 4.405489 5.535062 1.531372 2.536925 0.000000 3.869717 1.340288 3.503545 1.340193 1.367565 2.693781 2.498162 3.694260 3.245778 0.000000 6.298503 5.001091 1.461920 2.831711 5.036844 3.690399 4.964070 6.356824 5.071231 4.170537 0.000000 3.868774 3.503281 1.341454 1.339648 2.692403 1.366800 4.187022 5.573870 4.609950 2.266515 2.486253 0.000000 6.931570 5.312383 2.496653 3.394953 5.564837 4.434950 5.103053 6.551533 4.742173 4.636468 1.527776 3.273769 0.000000 1.774610 3.452798 3.453455 2.639835 1.312314 1.312783 4.731161 5.848319 5.325963 2.234274 4.718397 2.233269 5.357182 0.000000 6.490022 2.069702 4.466115 2.554411 3.977906 4.886589 1.092110 2.149168 2.149100 2.659626 4.237204 3.842042 4.553688 4.808227 0.000000 4.890697 1.011632 5.477203 3.203809 2.410584 4.550066 2.142345 2.567496 3.038252 2.002102 5.967321 4.268064 6.258441 3.707413 2.932578 0.000000 8.276338 3.385854 6.952665 4.916052 5.668611 7.147778 2.160438 1.092583 2.768221 4.574460 6.650100 6.246472 6.744168 6.781190 2.499255 3.627728 0.000000 7.353701 2.708653 7.099997 4.831436 4.828767 6.742112 2.173147 1.095570 2.805907 4.048610 7.134894 6.125149 7.221795 6.085729 3.066010 2.464035 1.769154 0.000000 7.176158 2.685346 6.579468 4.446921 4.688894 6.366670 2.175559 1.093426 3.490563 3.830137 6.590313 5.689464 7.018490 5.834331 2.484270 2.734932 1.772601 1.776134 0.000000 7.941785 3.420215 5.868925 4.149223 5.437352 6.423111 2.167643 2.791320 1.094008 4.210056 5.389719 5.374447 4.953831 6.322296 2.487871 3.988880 2.575000 3.168947 3.784670 0.000000 6.997410 2.759360 6.059528 4.063105 4.573620 5.989412 2.172571 2.787377 1.094735 3.647060 5.989094 5.250995 5.582637 5.590876 3.063281 2.976190 3.110925 2.610355 3.799160 1.774640 0.000000 6.489481 2.729212 4.507711 2.865366 4.179618 4.907441 2.174926 3.486630 1.092350 3.035614 4.295445 3.940513 3.807004 4.880894 2.491123 3.434566 3.772820 3.802496 4.326632 1.771425 1.775770 0.000000 6.513238 4.498348 2.082367 2.586789 4.915525 3.999777 4.280851 5.562381 4.577227 3.873430 1.091227 2.685984 2.164796 4.833926 3.414345 5.494922 5.791835 6.430438 5.732989 4.812027 5.578630 3.992072 0.000000 6.947980 6.013106 2.060133 3.824984 5.935966 4.340614 5.960932 7.297544 6.112760 5.151407 1.091824 3.300596 2.165266 5.482779 5.154637 6.976530 7.541839 8.126857 7.460682 6.357259 7.056147 5.355781 1.760895 0.000000 4.892775 5.476445 1.010489 3.201930 4.549940 2.411548 5.982635 7.399158 6.231679 4.268015 2.139343 2.002158 3.052811 3.708576 5.462278 6.268496 7.947529 8.029834 7.511150 6.835837 6.949475 5.405570 2.937164 2.320399 0.000000 7.980289 5.928558 3.430095 4.194600 6.473387 5.467276 5.464723 6.810589 5.018199 5.427313 2.161634 4.242162 1.094304 6.363236 4.832184 6.900207 6.829609 7.540812 7.312307 4.990252 5.919126 4.180415 2.497846 2.497219 3.983773 0.000000 7.006678 6.058197 2.767982 4.064029 5.993464 4.582227 6.001661 7.488187 5.557285 5.252716 2.173279 3.653905 1.093924 5.598200 5.538473 6.951146 7.733879 8.087832 7.970475 5.833605 6.289830 4.541311 3.076117 2.518157 2.983365 1.773248 0.000000 6.574880 4.545814 2.785476 2.919210 4.978176 4.260250 4.321975 5.794990 3.787474 3.997429 2.171972 3.106838 1.092623 4.961459 3.954765 5.450719 6.023918 6.366206 6.367915 4.078621 4.556218 2.789868 2.515571 3.075259 3.489372 1.771996 1.774812 0.000000 C8H14ClN5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201.57209999999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;1;2;3;4;5;6;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nCl0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5765,-1.5852,.2545;1.3283,-1.6063,-.0885;-.8584,2.4472,-.4776;.3013,.4581,-.2694;-.9651,-1.5475,.0694;-2.0894,.5354,-.1293;2.6972,-1.081,-.1873;3.6034,-2.1853,-.7269;3.1832,-.5453,1.1625;.2098,-.868,-.0982;.3437,3.2705,-.5965;-.8637,1.1192,-.2878;.9661,3.6266,.7525;-2.018,-.7647,.0377;2.6697,-.2578,-.9045;1.2067,-2.593,.0988;4.625,-1.8126,-.832;3.6257,-3.0404,-.0423;3.2614,-2.5338,-1.7053;4.1878,-.1238,1.062;3.2195,-1.3495,1.9044;2.5188,.2391,1.5319;1.0652,2.7396,-1.2197;.051,4.1763,-1.1313;-1.7572,2.9058,-.4238;1.8464,4.259,.6024;.2545,4.1727,1.3787;1.2789,2.7262,1.2867; 0.6294494 0.4394726 0.2758817 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= 400 RedAO= T EigKep= 1.61D-05 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 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= 412 412 412 412 412 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1047.52864228034 -1047.52864228 1 1.043871091795e+03 -4.476891310366e+03 1.377333056809e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324269987 LenY= 11324098150 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. PT127.600S Sun Mar 5 21:45:19 2023 -101.55735 -14.34328 -14.34147 -14.31627 -14.31625 -14.30808 -10.30574 -10.29184 -10.29179 -10.21246 -10.20475 -10.15921 -10.15677 -10.15491 -9.47237 -7.23669 -7.22758 -7.22668 -1.04584 -0.97679 -0.95464 -0.89561 -0.88328 -0.84006 -0.78153 -0.75882 -0.69025 -0.67333 -0.66211 -0.62583 -0.59811 -0.57153 -0.56145 -0.50130 -0.48811 -0.47739 -0.46530 -0.45035 -0.44390 -0.43399 -0.42065 -0.41410 -0.39251 -0.38774 -0.38026 -0.37458 -0.37412 -0.36440 -0.34989 -0.34616 -0.34161 -0.32915 -0.30645 -0.28696 -0.27805 -0.25299 -0.24613 -0.02944 -0.01454 0.00173 0.00951 0.01633 0.01877 0.02383 0.03501 0.03959 0.04385 0.04672 0.05499 0.05927 0.06752 0.07060 0.07509 0.07856 0.08312 0.08466 0.08789 0.09630 0.10048 0.10767 0.10923 0.11204 0.11815 0.12288 0.12711 0.12888 0.13642 0.14180 0.14471 0.15086 0.15742 0.16455 0.16913 0.17155 0.17458 0.18150 0.18360 0.19009 0.19263 0.19494 0.19994 0.20957 0.21338 0.21560 0.21835 0.22388 0.22957 0.23036 0.23524 0.24086 0.24380 0.24658 0.24832 0.25162 0.25930 0.26111 0.26598 0.26970 0.27403 0.27606 0.28610 0.29093 0.29530 0.30213 0.30728 0.30862 0.31361 0.32126 0.32805 0.33572 0.34212 0.34622 0.35253 0.35815 0.36412 0.37196 0.37779 0.39335 0.40284 0.40508 0.41366 0.42480 0.43582 0.44351 0.45411 0.46385 0.46889 0.48529 0.49253 0.49833 0.51358 0.52415 0.53028 0.54235 0.56659 0.56990 0.57568 0.57862 0.58668 0.60427 0.61580 0.62037 0.63410 0.63853 0.64353 0.65460 0.65570 0.66817 0.67980 0.68859 0.69129 0.70181 0.71060 0.71595 0.72647 0.73126 0.74062 0.75766 0.76099 0.76367 0.77732 0.78216 0.79701 0.82483 0.83563 0.84064 0.85205 0.85474 0.86457 0.87018 0.87734 0.88374 0.89674 0.90491 0.91515 0.91855 0.93235 0.94192 0.94841 0.95253 0.96487 0.97876 0.99065 0.99881 1.00074 1.01831 1.02863 1.03654 1.06118 1.09670 1.11300 1.11831 1.13032 1.14690 1.17951 1.18583 1.21581 1.22519 1.24292 1.24596 1.28075 1.29855 1.32491 1.33817 1.35300 1.37767 1.38578 1.40099 1.40900 1.42251 1.42515 1.46072 1.46813 1.47052 1.47373 1.48283 1.53153 1.54786 1.55214 1.56211 1.57318 1.58141 1.58551 1.59144 1.59540 1.61108 1.61964 1.63529 1.64999 1.66247 1.67118 1.67598 1.68813 1.69388 1.72165 1.72569 1.75325 1.75619 1.77436 1.77783 1.79005 1.79440 1.81283 1.81986 1.84637 1.87326 1.89704 1.91590 1.93065 1.93595 1.95762 1.98050 1.99024 2.03455 2.05533 2.06344 2.09334 2.12149 2.13353 2.14083 2.15493 2.16514 2.17986 2.18986 2.19759 2.22667 2.25037 2.28709 2.31518 2.32079 2.32710 2.34712 2.35285 2.36996 2.37277 2.40436 2.43960 2.45489 2.46684 2.47192 2.47867 2.48527 2.50265 2.52017 2.52330 2.53233 2.54250 2.55079 2.56150 2.57613 2.57999 2.60034 2.61875 2.62226 2.62991 2.63840 2.65105 2.67286 2.69690 2.70562 2.71401 2.71890 2.73104 2.73896 2.75602 2.76742 2.79145 2.81262 2.82422 2.83692 2.85507 2.86747 2.88240 2.88505 2.89497 2.91753 2.92148 2.93743 2.93998 2.96553 2.99102 2.99968 3.06620 3.16718 3.22255 3.25171 3.28157 3.31229 3.36091 3.46492 3.53702 3.59154 3.61046 3.63764 3.65147 3.70688 3.76619 3.79272 3.79963 3.81034 3.82350 3.84204 3.85224 3.86171 3.91408 3.92491 3.94144 3.94987 3.96648 4.11552 4.23130 4.30726 4.32559 4.45015 4.46483 4.78049 4.80172 4.86108 4.88231 5.13772 5.25404 5.31777 9.78118 23.79650 23.82723 23.86040 23.88136 23.89714 23.97067 23.97574 23.98734 25.82364 26.15011 26.62615 35.49990 35.61586 35.67511 35.72213 35.75061 215.77382 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl N N N N N C C C C C C C C H H H H H H H H H H H H H H 0.378071 -0.229392 -0.314130 -0.284639 -0.072545 -0.111648 -0.091516 -0.527471 -0.431654 0.029016 -0.130046 0.071747 -0.440756 -0.439843 0.174786 0.343554 0.161829 0.157051 0.156781 0.153644 0.155609 0.155243 0.168045 0.165887 0.343254 0.154855 0.151756 0.152510 -0.00000 6.2732 3.2533 -0.5041 7.0846 -95.9055 -77.9815 -92.9494 -10.8728 0.1737 -1.6629 -6.9600 10.9640 -4.0040 -10.8728 0.1737 -1.6629 57.3137 51.3709 -2.0670 9.9502 1.4083 -4.2231 -1.4484 -0.2009 -7.7756 -1.2013 -2929.9820 -1907.8630 -297.0916 -23.5239 -16.3623 -77.1290 -44.1452 -8.2911 -4.2143 -808.0873 -544.7759 -403.9042 -6.3631 5.6567 -0.9962 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2023-03-05T00:00:00.000 0 Wavefunction Atrazine/ CONF4 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1047.5286423 RMSD=4.320e-09 Dipole=-2.4143312,1.3886397,0.1081385 Quadrupole=-4.5254897,7.6226962,-3.0972065,8.5734647,-0.534446,0.2317111 PG=C01 [X(C8H14Cl1N5)] 0 3.3981363469 -1.6903883199 -0.1226944412 0 -1.4996475233 -1.488509487 0.2596386973 0 0.8464659623 2.4937702316 0.2849485436 0 -0.3915805399 0.5416003577 0.2560389785 0 0.792443999 -1.5339306096 0.0792258678 0 1.998563739 0.5122823506 0.0908890563 0 -2.8460242718 -0.9030392372 0.3242423577 0 -3.7881231914 -1.9210498436 0.963027061 0 -3.3260910389 -0.4649346357 -1.0623725831 0 -0.3533350468 -0.7967743971 0.1976580567 0 -0.3214939547 3.3711144635 0.3427978056 0 0.7982710529 1.1553449695 0.2088358085 0 -0.9447714857 3.6358274976 -1.026709698 0 1.8750635925 -0.7935152579 0.035765061 0 -2.7786015275 -0.0237469567 0.9684496164 0 -1.418433186 -2.4915460108 0.1560941556 0 -4.7933391802 -1.500696533 1.0441475069 0 -3.8511413248 -2.8295445659 0.3539796903 0 -3.4488713111 -2.198529119 1.9647719759 0 -4.3123899348 0.0028879898 -0.9901940593 0 -3.4018153017 -1.3270577251 -1.7327866392 0 -2.6360441805 0.2584807112 -1.5025260801 0 -1.0558875779 2.9237732602 1.0146066833 0 0.0120895257 4.3066843277 0.7961301102 0 1.7616724305 2.9103180805 0.1850863171 0 -1.7982183105 4.3130124271 -0.9240000508 0 -0.2196160444 4.0983147356 -1.702671145 0 -1.2981027542 2.706492936 -1.4798313089 Gaussian 16 5-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C8H14ClN5)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201.57209999999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;1;2;3;4;5;6;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nCl0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3981,-1.6904,-.1227;-1.4996,-1.4885,.2596;.8465,2.4938,.2849;-.3916,.5416,.256;.7924,-1.5339,.0792;1.9986,.5123,.0909;-2.846,-.903,.3242;-3.7881,-1.921,.963;-3.3261,-.4649,-1.0624;-.3533,-.7968,.1977;-.3215,3.3711,.3428;.7983,1.1553,.2088;-.9448,3.6358,-1.0267;1.8751,-.7935,.0358;-2.7786,-.0237,.9685;-1.4184,-2.4915,.1561;-4.7933,-1.5007,1.0441;-3.8511,-2.8295,.354;-3.4489,-2.1985,1.9648;-4.3124,.0029,-.9902;-3.4018,-1.3271,-1.7328;-2.636,.2585,-1.5025;-1.0559,2.9238,1.0146;.0121,4.3067,.7961;1.7617,2.9103,.1851;-1.7982,4.313,-.924;-.2196,4.0983,-1.7027;-1.2981,2.7065,-1.4798; oldchk=/home/davidvar/Almacen/Triazines/Atrazine/gaussian/octanol/CONF4/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 Atrazine/ CONF4 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 414 A 400 A 400 633 414 57 57 1008.1900598108 28 28 28 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 -0.0237117811 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.916830 0.000000 4.917761 4.622060 0.000000 4.414427 2.312828 2.311831 0.000000 2.618183 2.299629 4.033313 2.396040 0.000000 2.618431 4.033501 2.300279 2.396022 2.375258 0.000000 6.309454 1.469585 5.017404 2.848847 3.700879 5.052487 0.000000 7.271473 2.432893 6.436602 4.254525 4.681086 6.337782 1.527070 0.000000 6.899273 2.476149 5.289560 3.370857 4.405489 5.535062 1.531372 2.536925 0.000000 3.869717 1.340288 3.503545 1.340193 1.367565 2.693781 2.498162 3.694260 3.245778 0.000000 6.298503 5.001091 1.461920 2.831711 5.036844 3.690399 4.964070 6.356824 5.071231 4.170537 0.000000 3.868774 3.503281 1.341454 1.339648 2.692403 1.366800 4.187022 5.573870 4.609950 2.266515 2.486253 0.000000 6.931570 5.312383 2.496653 3.394953 5.564837 4.434950 5.103053 6.551533 4.742173 4.636468 1.527776 3.273769 0.000000 1.774610 3.452798 3.453455 2.639835 1.312314 1.312783 4.731161 5.848319 5.325963 2.234274 4.718397 2.233269 5.357182 0.000000 6.490022 2.069702 4.466115 2.554411 3.977906 4.886589 1.092110 2.149168 2.149100 2.659626 4.237204 3.842042 4.553688 4.808227 0.000000 4.890697 1.011632 5.477203 3.203809 2.410584 4.550066 2.142345 2.567496 3.038252 2.002102 5.967321 4.268064 6.258441 3.707413 2.932578 0.000000 8.276338 3.385854 6.952665 4.916052 5.668611 7.147778 2.160438 1.092583 2.768221 4.574460 6.650100 6.246472 6.744168 6.781190 2.499255 3.627728 0.000000 7.353701 2.708653 7.099997 4.831436 4.828767 6.742112 2.173147 1.095570 2.805907 4.048610 7.134894 6.125149 7.221795 6.085729 3.066010 2.464035 1.769154 0.000000 7.176158 2.685346 6.579468 4.446921 4.688894 6.366670 2.175559 1.093426 3.490563 3.830137 6.590313 5.689464 7.018490 5.834331 2.484270 2.734932 1.772601 1.776134 0.000000 7.941785 3.420215 5.868925 4.149223 5.437352 6.423111 2.167643 2.791320 1.094008 4.210056 5.389719 5.374447 4.953831 6.322296 2.487871 3.988880 2.575000 3.168947 3.784670 0.000000 6.997410 2.759360 6.059528 4.063105 4.573620 5.989412 2.172571 2.787377 1.094735 3.647060 5.989094 5.250995 5.582637 5.590876 3.063281 2.976190 3.110925 2.610355 3.799160 1.774640 0.000000 6.489481 2.729212 4.507711 2.865366 4.179618 4.907441 2.174926 3.486630 1.092350 3.035614 4.295445 3.940513 3.807004 4.880894 2.491123 3.434566 3.772820 3.802496 4.326632 1.771425 1.775770 0.000000 6.513238 4.498348 2.082367 2.586789 4.915525 3.999777 4.280851 5.562381 4.577227 3.873430 1.091227 2.685984 2.164796 4.833926 3.414345 5.494922 5.791835 6.430438 5.732989 4.812027 5.578630 3.992072 0.000000 6.947980 6.013106 2.060133 3.824984 5.935966 4.340614 5.960932 7.297544 6.112760 5.151407 1.091824 3.300596 2.165266 5.482779 5.154637 6.976530 7.541839 8.126857 7.460682 6.357259 7.056147 5.355781 1.760895 0.000000 4.892775 5.476445 1.010489 3.201930 4.549940 2.411548 5.982635 7.399158 6.231679 4.268015 2.139343 2.002158 3.052811 3.708576 5.462278 6.268496 7.947529 8.029834 7.511150 6.835837 6.949475 5.405570 2.937164 2.320399 0.000000 7.980289 5.928558 3.430095 4.194600 6.473387 5.467276 5.464723 6.810589 5.018199 5.427313 2.161634 4.242162 1.094304 6.363236 4.832184 6.900207 6.829609 7.540812 7.312307 4.990252 5.919126 4.180415 2.497846 2.497219 3.983773 0.000000 7.006678 6.058197 2.767982 4.064029 5.993464 4.582227 6.001661 7.488187 5.557285 5.252716 2.173279 3.653905 1.093924 5.598200 5.538473 6.951146 7.733879 8.087832 7.970475 5.833605 6.289830 4.541311 3.076117 2.518157 2.983365 1.773248 0.000000 6.574880 4.545814 2.785476 2.919210 4.978176 4.260250 4.321975 5.794990 3.787474 3.997429 2.171972 3.106838 1.092623 4.961459 3.954765 5.450719 6.023918 6.366206 6.367915 4.078621 4.556218 2.789868 2.515571 3.075259 3.489372 1.771996 1.774812 0.000000 C8H14ClN5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201.57209999999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;1;2;3;4;5;6;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nCl0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5765,-1.5852,.2545;1.3283,-1.6063,-.0885;-.8584,2.4472,-.4776;.3013,.4581,-.2694;-.9651,-1.5475,.0694;-2.0894,.5354,-.1293;2.6972,-1.081,-.1873;3.6034,-2.1853,-.7269;3.1832,-.5453,1.1625;.2098,-.868,-.0982;.3437,3.2705,-.5965;-.8637,1.1192,-.2878;.9661,3.6266,.7525;-2.018,-.7647,.0377;2.6697,-.2578,-.9045;1.2067,-2.593,.0988;4.625,-1.8126,-.832;3.6257,-3.0404,-.0423;3.2614,-2.5338,-1.7053;4.1878,-.1238,1.062;3.2195,-1.3495,1.9044;2.5188,.2391,1.5319;1.0652,2.7396,-1.2197;.051,4.1763,-1.1313;-1.7572,2.9058,-.4238;1.8464,4.259,.6024;.2545,4.1727,1.3787;1.2789,2.7262,1.2867; 0.6294494 0.4394726 0.2758817 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= 400 RedAO= T EigKep= 1.61D-05 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 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= 412 412 412 412 412 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1047.52864228034 -1047.52864228 1 1.043871091795e+03 -4.476891310366e+03 1.377333056809e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324269987 LenY= 11324098150 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 5.0359 246.20 0.0592 0.000 56 59 -0.24861 57 58 0.65343 -1047.34357709 2 Singlet-A 5.3445 231.98 0.0013 0.000 55 58 -0.27432 56 58 0.62083 57 59 -0.18638 3 Singlet-A 5.4983 225.50 0.0096 0.000 55 58 0.64408 56 58 0.23611 57 59 -0.15427 4 Singlet-A 5.6035 221.26 0.0008 0.000 54 58 0.68105 55 59 0.16928 5 Singlet-A 5.7620 215.18 0.3226 0.000 55 59 -0.24205 56 58 0.20106 56 59 0.14139 57 59 0.59139 6 Singlet-A 5.7653 215.05 0.2408 0.000 54 58 -0.12806 55 59 0.47110 56 58 0.10252 56 59 -0.38458 57 58 -0.12787 57 59 0.26627 7 Singlet-A 5.8945 210.34 0.4014 0.000 55 59 0.39860 56 59 0.44570 57 58 0.17397 57 60 -0.29882 8 Singlet-A 5.9752 207.50 0.1210 0.000 55 59 0.15598 56 59 0.22734 57 60 0.60865 57 63 -0.11591 9 Singlet-A 6.0643 204.45 0.0002 0.000 57 61 0.66500 57 63 0.13669 10 Singlet-A 6.1380 201.99 0.0048 0.000 56 60 0.64617 56 61 -0.11032 57 62 0.19193 PT4499.300S Sun Mar 5 21:54:43 2023 -101.55735 -14.34328 -14.34147 -14.31627 -14.31625 -14.30808 -10.30574 -10.29184 -10.29179 -10.21246 -10.20475 -10.15921 -10.15677 -10.15491 -9.47237 -7.23669 -7.22758 -7.22668 -1.04584 -0.97679 -0.95464 -0.89561 -0.88328 -0.84006 -0.78153 -0.75882 -0.69025 -0.67333 -0.66211 -0.62583 -0.59811 -0.57153 -0.56145 -0.50130 -0.48811 -0.47739 -0.46530 -0.45035 -0.44390 -0.43399 -0.42065 -0.41410 -0.39251 -0.38774 -0.38026 -0.37458 -0.37412 -0.36440 -0.34989 -0.34616 -0.34161 -0.32915 -0.30645 -0.28696 -0.27805 -0.25299 -0.24613 -0.02944 -0.01454 0.00173 0.00951 0.01633 0.01877 0.02383 0.03501 0.03959 0.04385 0.04672 0.05499 0.05927 0.06752 0.07060 0.07509 0.07856 0.08312 0.08466 0.08789 0.09630 0.10048 0.10767 0.10923 0.11204 0.11815 0.12288 0.12711 0.12888 0.13642 0.14180 0.14471 0.15086 0.15742 0.16455 0.16913 0.17155 0.17458 0.18150 0.18360 0.19009 0.19263 0.19494 0.19994 0.20957 0.21338 0.21560 0.21835 0.22388 0.22957 0.23036 0.23524 0.24086 0.24380 0.24658 0.24832 0.25162 0.25930 0.26111 0.26598 0.26970 0.27403 0.27606 0.28610 0.29093 0.29530 0.30213 0.30728 0.30862 0.31361 0.32126 0.32805 0.33572 0.34212 0.34622 0.35253 0.35815 0.36412 0.37196 0.37779 0.39335 0.40284 0.40508 0.41366 0.42480 0.43582 0.44351 0.45411 0.46385 0.46889 0.48529 0.49253 0.49833 0.51358 0.52415 0.53028 0.54235 0.56659 0.56990 0.57568 0.57862 0.58668 0.60427 0.61580 0.62037 0.63410 0.63853 0.64353 0.65460 0.65570 0.66817 0.67980 0.68859 0.69129 0.70181 0.71060 0.71595 0.72647 0.73126 0.74062 0.75766 0.76099 0.76367 0.77732 0.78216 0.79701 0.82483 0.83563 0.84064 0.85205 0.85474 0.86457 0.87018 0.87734 0.88374 0.89674 0.90491 0.91515 0.91855 0.93235 0.94192 0.94841 0.95253 0.96487 0.97876 0.99065 0.99881 1.00074 1.01831 1.02863 1.03654 1.06118 1.09670 1.11300 1.11831 1.13032 1.14690 1.17951 1.18583 1.21581 1.22519 1.24292 1.24596 1.28075 1.29855 1.32491 1.33817 1.35300 1.37767 1.38578 1.40099 1.40900 1.42251 1.42515 1.46072 1.46813 1.47052 1.47373 1.48283 1.53153 1.54786 1.55214 1.56211 1.57318 1.58141 1.58551 1.59144 1.59540 1.61108 1.61964 1.63529 1.64999 1.66247 1.67118 1.67598 1.68813 1.69388 1.72165 1.72569 1.75325 1.75619 1.77436 1.77783 1.79005 1.79440 1.81283 1.81986 1.84637 1.87326 1.89704 1.91590 1.93065 1.93595 1.95762 1.98050 1.99024 2.03455 2.05533 2.06344 2.09334 2.12149 2.13353 2.14083 2.15493 2.16514 2.17986 2.18986 2.19759 2.22667 2.25037 2.28709 2.31518 2.32079 2.32710 2.34712 2.35285 2.36996 2.37277 2.40436 2.43960 2.45489 2.46684 2.47192 2.47867 2.48527 2.50265 2.52017 2.52330 2.53233 2.54250 2.55079 2.56150 2.57613 2.57999 2.60034 2.61875 2.62226 2.62991 2.63840 2.65105 2.67286 2.69690 2.70562 2.71401 2.71890 2.73104 2.73896 2.75602 2.76742 2.79145 2.81262 2.82422 2.83692 2.85507 2.86747 2.88240 2.88505 2.89497 2.91753 2.92148 2.93743 2.93998 2.96553 2.99102 2.99968 3.06620 3.16718 3.22255 3.25171 3.28157 3.31229 3.36091 3.46492 3.53702 3.59154 3.61046 3.63764 3.65147 3.70688 3.76619 3.79272 3.79963 3.81034 3.82350 3.84204 3.85224 3.86171 3.91408 3.92491 3.94144 3.94987 3.96648 4.11552 4.23130 4.30726 4.32559 4.45015 4.46483 4.78049 4.80172 4.86108 4.88231 5.13772 5.25404 5.31777 9.78118 23.79650 23.82723 23.86040 23.88136 23.89714 23.97067 23.97574 23.98734 25.82364 26.15011 26.62615 35.49990 35.61586 35.67511 35.72213 35.75061 215.77382 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl N N N N N C C C C C C C C H H H H H H H H H H H H H H 0.378071 -0.229392 -0.314130 -0.284639 -0.072545 -0.111648 -0.091516 -0.527471 -0.431654 0.029016 -0.130046 0.071747 -0.440756 -0.439843 0.174786 0.343554 0.161829 0.157051 0.156781 0.153644 0.155609 0.155243 0.168045 0.165887 0.343254 0.154855 0.151756 0.152510 -0.00000 6.2732 3.2533 -0.5041 7.0846 -95.9055 -77.9815 -92.9494 -10.8728 0.1737 -1.6629 -6.9600 10.9640 -4.0040 -10.8728 0.1737 -1.6629 57.3137 51.3709 -2.0670 9.9502 1.4083 -4.2231 -1.4484 -0.2009 -7.7756 -1.2013 -2929.9820 -1907.8630 -297.0916 -23.5239 -16.3623 -77.1290 -44.1452 -8.2911 -4.2143 -808.0873 -544.7759 -403.9042 -6.3631 5.6567 -0.9962 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2023-03-05T00:00:00.000 0 Electronic spectrum Atrazine/ CONF4 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1047.5286423 RMSD=4.320e-09 PG=C01 [X(C8H14Cl1N5)] 0 3.3981363469 -1.6903883199 -0.1226944412 0 -1.4996475233 -1.488509487 0.2596386973 0 0.8464659623 2.4937702316 0.2849485436 0 -0.3915805399 0.5416003577 0.2560389785 0 0.792443999 -1.5339306096 0.0792258678 0 1.998563739 0.5122823506 0.0908890563 0 -2.8460242718 -0.9030392372 0.3242423577 0 -3.7881231914 -1.9210498436 0.963027061 0 -3.3260910389 -0.4649346357 -1.0623725831 0 -0.3533350468 -0.7967743971 0.1976580567 0 -0.3214939547 3.3711144635 0.3427978056 0 0.7982710529 1.1553449695 0.2088358085 0 -0.9447714857 3.6358274976 -1.026709698 0 1.8750635925 -0.7935152579 0.035765061 0 -2.7786015275 -0.0237469567 0.9684496164 0 -1.418433186 -2.4915460108 0.1560941556 0 -4.7933391802 -1.500696533 1.0441475069 0 -3.8511413248 -2.8295445659 0.3539796903 0 -3.4488713111 -2.198529119 1.9647719759 0 -4.3123899348 0.0028879898 -0.9901940593 0 -3.4018153017 -1.3270577251 -1.7327866392 0 -2.6360441805 0.2584807112 -1.5025260801 0 -1.0558875779 2.9237732602 1.0146066833 0 0.0120895257 4.3066843277 0.7961301102 0 1.7616724305 2.9103180805 0.1850863171 0 -1.7982183105 4.3130124271 -0.9240000508 0 -0.2196160444 4.0983147356 -1.702671145 0 -1.2981027542 2.706492936 -1.4798313089 Gaussian 16 5-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C8H14ClN5)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201.57209999999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;1;2;3;4;5;6;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nCl0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3981,-1.6904,-.1227;-1.4996,-1.4885,.2596;.8465,2.4938,.2849;-.3916,.5416,.256;.7924,-1.5339,.0792;1.9986,.5123,.0909;-2.846,-.903,.3242;-3.7881,-1.921,.963;-3.3261,-.4649,-1.0624;-.3533,-.7968,.1977;-.3215,3.3711,.3428;.7983,1.1553,.2088;-.9448,3.6358,-1.0267;1.8751,-.7935,.0358;-2.7786,-.0237,.9685;-1.4184,-2.4915,.1561;-4.7933,-1.5007,1.0441;-3.8511,-2.8295,.354;-3.4489,-2.1985,1.9648;-4.3124,.0029,-.9902;-3.4018,-1.3271,-1.7328;-2.636,.2585,-1.5025;-1.0559,2.9238,1.0146;.0121,4.3067,.7961;1.7617,2.9103,.1851;-1.7982,4.313,-.924;-.2196,4.0983,-1.7027;-1.2981,2.7065,-1.4798; oldchk=/home/davidvar/Almacen/Triazines/Atrazine/gaussian/octanol/CONF4/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 Atrazine/ CONF4 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 764 A 680 A 680 983 764 57 57 1008.1900598108 28 28 28 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 -0.0237117811 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.916830 0.000000 4.917761 4.622060 0.000000 4.414427 2.312828 2.311831 0.000000 2.618183 2.299629 4.033313 2.396040 0.000000 2.618431 4.033501 2.300279 2.396022 2.375258 0.000000 6.309454 1.469585 5.017404 2.848847 3.700879 5.052487 0.000000 7.271473 2.432893 6.436602 4.254525 4.681086 6.337782 1.527070 0.000000 6.899273 2.476149 5.289560 3.370857 4.405489 5.535062 1.531372 2.536925 0.000000 3.869717 1.340288 3.503545 1.340193 1.367565 2.693781 2.498162 3.694260 3.245778 0.000000 6.298503 5.001091 1.461920 2.831711 5.036844 3.690399 4.964070 6.356824 5.071231 4.170537 0.000000 3.868774 3.503281 1.341454 1.339648 2.692403 1.366800 4.187022 5.573870 4.609950 2.266515 2.486253 0.000000 6.931570 5.312383 2.496653 3.394953 5.564837 4.434950 5.103053 6.551533 4.742173 4.636468 1.527776 3.273769 0.000000 1.774610 3.452798 3.453455 2.639835 1.312314 1.312783 4.731161 5.848319 5.325963 2.234274 4.718397 2.233269 5.357182 0.000000 6.490022 2.069702 4.466115 2.554411 3.977906 4.886589 1.092110 2.149168 2.149100 2.659626 4.237204 3.842042 4.553688 4.808227 0.000000 4.890697 1.011632 5.477203 3.203809 2.410584 4.550066 2.142345 2.567496 3.038252 2.002102 5.967321 4.268064 6.258441 3.707413 2.932578 0.000000 8.276338 3.385854 6.952665 4.916052 5.668611 7.147778 2.160438 1.092583 2.768221 4.574460 6.650100 6.246472 6.744168 6.781190 2.499255 3.627728 0.000000 7.353701 2.708653 7.099997 4.831436 4.828767 6.742112 2.173147 1.095570 2.805907 4.048610 7.134894 6.125149 7.221795 6.085729 3.066010 2.464035 1.769154 0.000000 7.176158 2.685346 6.579468 4.446921 4.688894 6.366670 2.175559 1.093426 3.490563 3.830137 6.590313 5.689464 7.018490 5.834331 2.484270 2.734932 1.772601 1.776134 0.000000 7.941785 3.420215 5.868925 4.149223 5.437352 6.423111 2.167643 2.791320 1.094008 4.210056 5.389719 5.374447 4.953831 6.322296 2.487871 3.988880 2.575000 3.168947 3.784670 0.000000 6.997410 2.759360 6.059528 4.063105 4.573620 5.989412 2.172571 2.787377 1.094735 3.647060 5.989094 5.250995 5.582637 5.590876 3.063281 2.976190 3.110925 2.610355 3.799160 1.774640 0.000000 6.489481 2.729212 4.507711 2.865366 4.179618 4.907441 2.174926 3.486630 1.092350 3.035614 4.295445 3.940513 3.807004 4.880894 2.491123 3.434566 3.772820 3.802496 4.326632 1.771425 1.775770 0.000000 6.513238 4.498348 2.082367 2.586789 4.915525 3.999777 4.280851 5.562381 4.577227 3.873430 1.091227 2.685984 2.164796 4.833926 3.414345 5.494922 5.791835 6.430438 5.732989 4.812027 5.578630 3.992072 0.000000 6.947980 6.013106 2.060133 3.824984 5.935966 4.340614 5.960932 7.297544 6.112760 5.151407 1.091824 3.300596 2.165266 5.482779 5.154637 6.976530 7.541839 8.126857 7.460682 6.357259 7.056147 5.355781 1.760895 0.000000 4.892775 5.476445 1.010489 3.201930 4.549940 2.411548 5.982635 7.399158 6.231679 4.268015 2.139343 2.002158 3.052811 3.708576 5.462278 6.268496 7.947529 8.029834 7.511150 6.835837 6.949475 5.405570 2.937164 2.320399 0.000000 7.980289 5.928558 3.430095 4.194600 6.473387 5.467276 5.464723 6.810589 5.018199 5.427313 2.161634 4.242162 1.094304 6.363236 4.832184 6.900207 6.829609 7.540812 7.312307 4.990252 5.919126 4.180415 2.497846 2.497219 3.983773 0.000000 7.006678 6.058197 2.767982 4.064029 5.993464 4.582227 6.001661 7.488187 5.557285 5.252716 2.173279 3.653905 1.093924 5.598200 5.538473 6.951146 7.733879 8.087832 7.970475 5.833605 6.289830 4.541311 3.076117 2.518157 2.983365 1.773248 0.000000 6.574880 4.545814 2.785476 2.919210 4.978176 4.260250 4.321975 5.794990 3.787474 3.997429 2.171972 3.106838 1.092623 4.961459 3.954765 5.450719 6.023918 6.366206 6.367915 4.078621 4.556218 2.789868 2.515571 3.075259 3.489372 1.771996 1.774812 0.000000 C8H14ClN5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201.57209999999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;1;2;3;4;5;6;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nCl0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5765,-1.5852,.2545;1.3283,-1.6063,-.0885;-.8584,2.4472,-.4776;.3013,.4581,-.2694;-.9651,-1.5475,.0694;-2.0894,.5354,-.1293;2.6972,-1.081,-.1873;3.6034,-2.1853,-.7269;3.1832,-.5453,1.1625;.2098,-.868,-.0982;.3437,3.2705,-.5965;-.8637,1.1192,-.2878;.9661,3.6266,.7525;-2.018,-.7647,.0377;2.6697,-.2578,-.9045;1.2067,-2.593,.0988;4.625,-1.8126,-.832;3.6257,-3.0404,-.0423;3.2614,-2.5338,-1.7053;4.1878,-.1238,1.062;3.2195,-1.3495,1.9044;2.5188,.2391,1.5319;1.0652,2.7396,-1.2197;.051,4.1763,-1.1313;-1.7572,2.9058,-.4238;1.8464,4.259,.6024;.2545,4.1727,1.3787;1.2789,2.7262,1.2867; 0.6294494 0.4394726 0.2758817 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= 680 RedAO= T EigKep= 9.99D-06 NBF= 680 NBsUse= 680 1.00D-06 EigRej= -1.00D+00 NBFU= 680 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= 755 755 755 755 755 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1047.53260932628 -1047.57327321386 -0.040663887581 -1047.57316058584 0.000112628013 -1047.57356846243 -0.000407876584 -1047.57357842710 -0.000009964672 -1047.57358102176 -0.000002594660 -1047.57358121620 -0.000000194442 -1047.57358122749 -0.000000011294 -1047.57358122959 -0.000000002098 -1047.57358122964 -0.000000000047 -1047.57358123 10 1.043698797499e+03 -4.477025495364e+03 1.377594597154e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323440151 LenY= 11322855691 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. PT3324.700S Sun Mar 5 22:01:39 2023 -101.55585 -14.34167 -14.33986 -14.31375 -14.31374 -14.30575 -10.30249 -10.28850 -10.28845 -10.21095 -10.20319 -10.15794 -10.15555 -10.15365 -9.47094 -7.23450 -7.22651 -7.22568 -1.04119 -0.97379 -0.95110 -0.89227 -0.87966 -0.83720 -0.78001 -0.75738 -0.68952 -0.67098 -0.65959 -0.62390 -0.59609 -0.56944 -0.55857 -0.49882 -0.48650 -0.47579 -0.46381 -0.44936 -0.44223 -0.43292 -0.41985 -0.41322 -0.39122 -0.38718 -0.37953 -0.37396 -0.37342 -0.36360 -0.34949 -0.34561 -0.34115 -0.32861 -0.30561 -0.28552 -0.27641 -0.25251 -0.24540 -0.02936 -0.01325 0.00081 0.00775 0.01510 0.01720 0.02300 0.03311 0.03833 0.04280 0.04476 0.05432 0.05768 0.06552 0.06912 0.07332 0.07666 0.08188 0.08272 0.08573 0.09378 0.09870 0.10580 0.10747 0.11010 0.11593 0.11983 0.12487 0.12694 0.13382 0.13873 0.14100 0.14618 0.15347 0.16005 0.16469 0.16712 0.16985 0.17528 0.17753 0.18508 0.18701 0.18962 0.19407 0.19803 0.20591 0.20845 0.21257 0.21687 0.22066 0.22334 0.22678 0.22964 0.23332 0.23602 0.23758 0.24290 0.24888 0.25144 0.25676 0.26047 0.26372 0.26555 0.27617 0.27970 0.28143 0.29001 0.29127 0.29673 0.29780 0.30618 0.31571 0.31749 0.32007 0.32171 0.33086 0.33374 0.33654 0.34067 0.34265 0.34566 0.35182 0.35793 0.36196 0.36591 0.37182 0.37530 0.38657 0.38858 0.38968 0.39266 0.40087 0.40717 0.41461 0.42190 0.43266 0.43589 0.43907 0.45117 0.45530 0.46140 0.46719 0.47753 0.48916 0.50390 0.50704 0.51391 0.52037 0.52590 0.53151 0.53488 0.54213 0.54822 0.55911 0.56006 0.56441 0.57675 0.58038 0.59044 0.59418 0.60364 0.60950 0.61044 0.61458 0.61609 0.62594 0.63143 0.63209 0.63919 0.64611 0.65491 0.65819 0.66071 0.66819 0.66972 0.67404 0.68083 0.68769 0.69067 0.69810 0.70043 0.70691 0.70831 0.71127 0.71381 0.71933 0.72542 0.72984 0.74752 0.75218 0.75520 0.75803 0.76430 0.77641 0.78277 0.78765 0.79001 0.80005 0.80358 0.81652 0.82083 0.82929 0.83555 0.84240 0.85495 0.85528 0.87883 0.88637 0.88729 0.89766 0.90518 0.91372 0.91949 0.93151 0.94645 0.95014 0.96103 0.96542 0.97376 0.97982 0.98713 1.00522 1.00907 1.01939 1.02308 1.03175 1.03773 1.05299 1.06873 1.07468 1.07899 1.09340 1.10143 1.10941 1.11305 1.12033 1.12843 1.13367 1.13459 1.14106 1.14563 1.15089 1.15407 1.15851 1.16155 1.16730 1.17581 1.17905 1.18888 1.18926 1.19586 1.20636 1.21917 1.22634 1.23194 1.23713 1.24652 1.25825 1.25981 1.26845 1.27616 1.28858 1.29622 1.30338 1.30978 1.31538 1.32490 1.33076 1.34140 1.34971 1.35491 1.36505 1.38325 1.39000 1.39614 1.40426 1.41386 1.42827 1.43134 1.44048 1.45044 1.45422 1.46717 1.47071 1.47316 1.47705 1.48646 1.49851 1.50549 1.51127 1.51642 1.52306 1.53459 1.54751 1.55170 1.56610 1.57617 1.59164 1.60453 1.61586 1.63307 1.63873 1.65627 1.68289 1.69059 1.70435 1.71325 1.73216 1.74137 1.74725 1.76663 1.77825 1.78877 1.79375 1.80589 1.81741 1.82017 1.84714 1.87143 1.88331 1.90007 1.91062 1.91953 1.93284 1.94204 1.95279 1.97517 1.98520 1.99397 2.00728 2.01858 2.02747 2.03842 2.05105 2.06163 2.07308 2.08765 2.09876 2.11514 2.12507 2.12896 2.14806 2.14988 2.15625 2.17240 2.18356 2.18944 2.20182 2.21581 2.22909 2.24002 2.25902 2.26742 2.27428 2.28668 2.30446 2.32210 2.34050 2.35302 2.35757 2.38707 2.41474 2.43338 2.44504 2.47210 2.47791 2.49443 2.50664 2.54740 2.55849 2.57870 2.60375 2.60957 2.63486 2.66166 2.69104 2.70230 2.70865 2.71870 2.72869 2.73526 2.75899 2.76936 2.78895 2.79493 2.81428 2.81937 2.83026 2.84197 2.85136 2.87531 2.87753 2.90439 2.91507 2.92197 2.93062 2.94077 2.95706 2.96245 2.97814 2.98654 2.98810 3.00763 3.02670 3.04205 3.05479 3.05670 3.06520 3.07866 3.08573 3.12819 3.13607 3.14664 3.15307 3.16488 3.17608 3.19023 3.20246 3.21223 3.22543 3.24936 3.25391 3.26196 3.26735 3.27376 3.28494 3.29425 3.30762 3.31327 3.32391 3.32844 3.34565 3.35881 3.36132 3.39251 3.40396 3.40872 3.41363 3.43742 3.46781 3.47052 3.48575 3.51010 3.53803 3.54069 3.55213 3.58073 3.59293 3.62493 3.62945 3.63996 3.65704 3.67194 3.68194 3.69899 3.70435 3.73146 3.74350 3.77736 3.78180 3.79783 3.81152 3.82189 3.85640 3.87516 3.89574 3.91895 3.93035 3.93610 3.96721 3.99401 4.01555 4.02081 4.03416 4.05451 4.06336 4.08630 4.11168 4.11769 4.12782 4.15111 4.17138 4.18272 4.18790 4.19541 4.20693 4.22739 4.23416 4.23923 4.25353 4.26092 4.27169 4.29452 4.29958 4.31274 4.31647 4.32850 4.33251 4.33722 4.34311 4.35203 4.36631 4.38269 4.39713 4.41586 4.42138 4.44535 4.46573 4.47632 4.48301 4.49710 4.51574 4.52340 4.53881 4.54857 4.55307 4.56563 4.57305 4.58190 4.58999 4.59996 4.61616 4.63399 4.63721 4.64813 4.67996 4.70220 4.70376 4.72961 4.73235 4.75488 4.77219 4.80890 4.82859 4.83372 4.85275 4.90002 4.93210 4.95250 4.96634 4.98259 4.99725 5.06706 5.14548 5.14893 5.16823 5.18843 5.20368 5.22435 5.25752 5.26565 5.27168 5.30870 5.34217 5.40512 5.48759 5.49727 5.50861 5.53274 5.55637 5.69148 5.73727 5.76656 5.78366 5.79533 5.79604 5.80576 5.81322 5.82516 5.86082 5.96456 6.02146 6.05770 6.13010 6.24495 6.29328 6.30390 6.57731 6.60769 7.12125 7.15992 7.18081 7.21735 7.22249 7.24583 7.29272 7.30292 7.31708 7.32783 7.35247 7.37259 7.40151 7.41408 7.45041 7.49293 7.51283 7.54829 7.58414 7.63155 7.69120 7.69550 7.77792 7.86136 7.87822 7.89080 7.90291 7.95350 7.99227 8.04570 8.09017 8.12367 8.15709 8.23185 8.26531 8.27520 8.28083 8.37915 8.39476 8.48085 8.56962 10.03934 10.36287 10.36846 10.38367 10.41818 10.44726 10.49628 10.56180 10.59136 10.59681 10.61283 10.71942 10.72151 10.77542 10.83219 10.86170 10.88542 11.04052 11.10463 11.19623 11.29733 11.35576 11.38802 11.49594 11.55557 11.77985 24.26836 24.29950 24.40956 24.49170 24.52884 25.04456 25.20027 25.24028 25.94396 26.73586 28.13124 36.17330 36.19386 36.29602 36.30706 36.42831 216.07565 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl N N N N N C C C C C C C C H H H H H H H H H H H H H H -0.594204 -0.765126 -0.843161 -1.023493 -0.893482 -0.928881 0.063335 -0.329270 -0.455446 1.457392 0.081500 1.501972 -0.457177 0.710689 0.156080 0.267253 0.162395 0.166213 0.145981 0.166199 0.161859 0.173742 0.173057 0.143817 0.268636 0.154861 0.154777 0.180483 -0.00000 6.1870 3.2098 -0.5207 6.9895 -95.4346 -77.7062 -92.6392 -10.7650 0.1283 -1.7022 -6.8413 10.8871 -4.0459 -10.7650 0.1283 -1.7022 54.3537 50.3026 -2.2111 9.1480 0.8524 -4.2076 -1.6817 -0.2292 -7.8150 -1.1267 -2922.3620 -1907.0431 -296.1686 -21.6539 -16.6538 -76.3419 -44.2405 -8.5309 -4.7335 -806.3283 -543.2663 -402.8204 -6.6260 5.6542 -0.9909 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2023-03-05T00:00:00.000 0 Single Point Atrazine/ CONF4 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1047.5735812 RMSD=7.014e-09 Dipole=-2.3810223,1.3708046,0.1158498 Quadrupole=-4.4443441,7.5774189,-3.1330747,8.4857223,-0.5609927,0.2644482 PG=C01 [X(C8H14Cl1N5)] 0 3.3981363469 -1.6903883199 -0.1226944412 0 -1.4996475233 -1.488509487 0.2596386973 0 0.8464659623 2.4937702316 0.2849485436 0 -0.3915805399 0.5416003577 0.2560389785 0 0.792443999 -1.5339306096 0.0792258678 0 1.998563739 0.5122823506 0.0908890563 0 -2.8460242718 -0.9030392372 0.3242423577 0 -3.7881231914 -1.9210498436 0.963027061 0 -3.3260910389 -0.4649346357 -1.0623725831 0 -0.3533350468 -0.7967743971 0.1976580567 0 -0.3214939547 3.3711144635 0.3427978056 0 0.7982710529 1.1553449695 0.2088358085 0 -0.9447714857 3.6358274976 -1.026709698 0 1.8750635925 -0.7935152579 0.035765061 0 -2.7786015275 -0.0237469567 0.9684496164 0 -1.418433186 -2.4915460108 0.1560941556 0 -4.7933391802 -1.500696533 1.0441475069 0 -3.8511413248 -2.8295445659 0.3539796903 0 -3.4488713111 -2.198529119 1.9647719759 0 -4.3123899348 0.0028879898 -0.9901940593 0 -3.4018153017 -1.3270577251 -1.7327866392 0 -2.6360441805 0.2584807112 -1.5025260801 0 -1.0558875779 2.9237732602 1.0146066833 0 0.0120895257 4.3066843277 0.7961301102 0 1.7616724305 2.9103180805 0.1850863171 0 -1.7982183105 4.3130124271 -0.9240000508 0 -0.2196160444 4.0983147356 -1.702671145 0 -1.2981027542 2.706492936 -1.4798313089