Gaussian 16 GINC-GARGANTA DAVIDVAR Optimization Propazine/ CONF4 octanol EM64L-G16RevC.01 10-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 434 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(C9H16ClN5)] C1[X(C9H16ClN5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 213.5827999999999 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;1;2;3;4;5;6;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8592,-.0007,.0209;-.4225,-2.2936,.1567;-.4216,2.2946,.1479;-.4939,.0005,.1024;1.5648,1.1786,.082;1.5642,-1.1787,.085;-1.8653,-2.4711,.1565;-1.8644,2.4724,.1452;-2.2068,-3.7246,.9467;-2.4192,-2.529,-1.2618;-2.4182,2.5152,-1.2736;-2.2057,3.7346,.9214;.2138,-1.1249,.112;.2144,1.1256,.1081;2.124,-.0002,.0685;-2.2973,-1.6091,.6664;-2.2969,1.6162,.6645;.1563,-3.1185,.0991;.1576,3.1191,.0873;-1.7864,-4.618,.4793;-1.8303,-3.666,1.9686;-3.2875,-3.8567,.9964;-2.1882,-1.6185,-1.8167;-3.5044,-2.6391,-1.2448;-2.0042,-3.3767,-1.8111;-3.5033,2.6271,-1.2578;-2.0019,3.3561,-1.8323;-2.1888,1.5984,-1.8185;-1.8279,3.6883,1.9434;-3.2863,3.8664,.971;-1.7866,4.6228,.443; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/davidvar/opt-b3lyp-pople.com-4922652/Gau-9365.inp" -scrdir="/temporal/davidvar/opt-b3lyp-pople.com-4922652/" chk=/home/davidvar/Almacen/Triazines/Propazine/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 Propazine/ 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 29 30 31 35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 15 7 13 18 8 14 19 13 14 14 15 13 15 9 10 16 11 12 17 20 21 22 23 24 25 26 27 28 29 30 31 1.7358 1.4536 1.3314 1.0094 1.4537 1.3315 1.0094 1.3295 1.3295 1.3517 1.3048 1.3517 1.3048 1.5206 1.5237 1.0907 1.5237 1.5205 1.0908 1.0925 1.0906 1.0898 1.0909 1.091 1.092 1.091 1.092 1.0909 1.0906 1.0898 1.0924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 7 7 13 8 8 14 13 14 13 2 2 2 9 9 10 3 3 3 11 11 12 7 7 7 20 20 21 7 7 7 23 23 24 8 8 8 26 26 27 8 8 8 29 29 30 2 2 4 3 3 4 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 13 18 18 14 19 19 14 15 15 9 10 16 10 16 16 11 12 17 12 17 17 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 4 6 6 4 5 5 5 6 6 125.5631 117.9916 116.1864 125.5493 118.0032 116.1843 115.6423 113.1354 113.1372 108.8761 111.4422 107.2444 111.766 108.6376 108.734 111.4627 108.8664 107.2539 111.7473 108.7375 108.6332 111.4259 111.4153 110.265 108.1787 107.5772 107.8234 111.3951 110.5414 111.0707 107.6238 108.1524 107.9129 110.5385 111.064 111.4147 107.9116 107.6179 108.1491 111.4298 110.257 111.423 107.8215 108.1807 107.5733 119.2624 116.311 124.4259 119.2578 116.3126 124.429 115.4032 115.4023 129.1946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 13 13 13 18 18 18 7 7 18 18 14 14 14 19 19 19 8 8 19 19 14 14 13 13 15 15 14 14 15 15 13 13 2 2 2 10 10 10 16 16 16 2 2 2 9 9 9 16 16 16 3 3 3 12 12 12 17 17 17 3 3 3 11 11 11 17 17 17 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 13 13 13 13 8 8 8 8 8 8 14 14 14 14 13 13 14 14 14 14 15 15 13 13 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 10 16 9 10 16 4 6 4 6 11 12 17 11 12 17 4 5 4 5 2 6 3 5 3 4 1 6 2 4 1 5 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 -149.0558 87.2116 -31.6834 37.0324 -86.7002 154.4048 1.9969 -178.2862 176.0064 -4.2767 -86.795 149.4891 32.1219 87.0667 -36.6492 -154.0164 -2.0334 178.2524 -175.9944 4.2914 177.554 -2.1384 -177.6017 2.0877 178.8074 -0.8903 179.495 -0.4615 -178.7165 0.9841 -179.5385 0.418 -62.9761 57.9483 177.637 60.5638 -178.5118 -58.8231 -179.4603 -58.5359 61.1528 -59.0773 -178.6854 61.5553 178.8442 59.2361 -60.5232 58.9248 -60.6832 179.5575 178.7705 -61.4781 59.159 -59.1623 60.5891 -178.7737 60.7422 -179.5064 -58.8692 -57.8352 -177.5255 63.0997 178.6183 58.928 -60.4467 58.6526 -61.0378 179.5875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 449 A 434 A 685 449 1128.2429981730 31 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= 434 RedAO= T EigKep= 1.51D-05 NBF= 434 NBsUse= 434 1.00D-06 EigRej= -1.00D+00 NBFU= 434 Berny optimization. local minimum Step number 19 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00158 0.00349 0.00416 0.00454 0.00474 0.00502 0.01524 0.02378 0.02465 0.02512 0.02600 0.02838 0.03982 0.04066 0.04152 0.04523 0.04689 0.04750 0.05592 0.05603 0.05627 0.05637 0.05697 0.05701 0.05736 0.05737 0.06158 0.06178 0.06497 0.14759 0.15881 0.15922 0.15963 0.15989 0.15999 0.16000 0.16001 0.16003 0.16004 0.16009 0.16055 0.16084 0.16214 0.16756 0.16920 0.17807 0.17894 0.18710 0.22268 0.23044 0.25009 0.25062 0.25863 0.26537 0.27635 0.29089 0.30022 0.30191 0.30333 0.31753 0.34531 0.34557 0.34582 0.34626 0.34678 0.34699 0.34702 0.34719 0.34737 0.34740 0.34748 0.34836 0.34839 0.36209 0.37728 0.41940 0.46080 0.46612 0.51026 0.52868 0.57087 0.59032 0.59324 0.60992 0.64082 0.65427 -7.20528484e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.35415 2.77721 2.53312 1.91147 2.77697 2.53314 1.91156 2.53252 2.53260 2.58424 2.48026 2.58425 2.48015 2.88568 2.89394 2.06386 2.89398 2.88582 2.06362 2.07032 2.06631 2.06470 2.06420 2.06740 2.06877 2.06741 2.06880 2.06435 2.06625 2.06476 2.07038 2.19024 2.06311 2.02424 2.18991 2.06281 2.02412 2.01615 1.97060 1.97078 1.89404 1.94059 1.86582 1.95635 1.90489 1.89971 1.94004 1.89472 1.86524 1.95640 1.89981 1.90519 1.93484 1.94028 1.91993 1.89303 1.88302 1.89117 1.93461 1.92344 1.92952 1.88882 1.89514 1.89116 1.92366 1.92961 1.93506 1.89093 1.88878 1.89463 1.94022 1.92002 1.93460 1.89142 1.89303 1.88301 2.08161 2.02855 2.17303 2.08149 2.02851 2.17319 2.01056 2.01010 2.26253 -2.73674 1.38702 -0.68429 0.52336 -1.63607 2.57581 0.05641 -3.08696 3.08184 -0.06153 -1.40002 2.72358 0.67075 1.61549 -0.54410 -2.59693 -0.06011 3.08334 -3.07810 0.06535 3.12447 -0.01519 -3.12611 0.01346 3.13378 -0.00584 3.13898 -0.00122 -3.13067 0.00904 -3.14046 -0.00026 -1.08379 1.02334 3.11818 1.06618 -3.10988 -1.01504 -3.11115 -1.00402 1.09082 -1.01413 -3.10466 1.08832 -3.13763 1.05502 -1.03518 1.03671 -1.05383 3.13915 3.10536 -1.08771 1.01444 -1.05382 1.03629 3.13845 1.05551 -3.13757 -1.03541 -1.02540 -3.12057 1.08151 3.10801 1.01284 -1.06825 1.00180 -1.09337 3.10872 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 3.35411 2.77724 2.53311 1.91146 2.77700 2.53313 1.91155 2.53253 2.53260 2.58423 2.48025 2.58424 2.48014 2.88568 2.89394 2.06386 2.89398 2.88582 2.06361 2.07031 2.06630 2.06470 2.06419 2.06739 2.06876 2.06740 2.06879 2.06434 2.06624 2.06475 2.07037 2.19025 2.06310 2.02423 2.18994 2.06278 2.02409 2.01616 1.97062 1.97079 1.89404 1.94060 1.86580 1.95634 1.90490 1.89972 1.94005 1.89470 1.86522 1.95639 1.89983 1.90521 1.93482 1.94028 1.91994 1.89304 1.88302 1.89118 1.93463 1.92343 1.92950 1.88883 1.89514 1.89116 1.92365 1.92958 1.93508 1.89093 1.88879 1.89464 1.94021 1.92003 1.93458 1.89143 1.89303 1.88301 2.08160 2.02856 2.17302 2.08150 2.02851 2.17318 2.01055 2.01012 2.26251 -2.73668 1.38709 -0.68423 0.52342 -1.63599 2.57588 0.05646 -3.08697 3.08188 -0.06155 -1.39978 2.72384 0.67100 1.61542 -0.54415 -2.59699 -0.06028 3.08319 -3.07797 0.06550 3.12457 -0.01503 -3.12623 0.01332 3.13380 -0.00581 3.13912 -0.00115 -3.13068 0.00897 -3.14058 -0.00031 -1.08378 1.02335 3.11820 1.06619 -3.10988 -1.01502 -3.11113 -1.00400 1.09085 -1.01420 -3.10476 1.08824 -3.13770 1.05493 -1.03525 1.03662 -1.05394 3.13907 3.10543 -1.08766 1.01450 -1.05376 1.03633 3.13849 1.05559 -3.13751 -1.03535 -1.02540 -3.12059 1.08150 3.10802 1.01283 -1.06826 1.00178 -1.09340 3.10869 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.000581 0.000153 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.521371e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 15 7 13 18 8 14 19 13 14 14 15 13 15 9 10 16 11 12 17 20 21 22 23 24 25 26 27 28 29 30 31 1.7749 1.4696 1.3405 1.0115 1.4695 1.3405 1.0116 1.3402 1.3402 1.3675 1.3125 1.3675 1.3124 1.527 1.5314 1.0922 1.5314 1.5271 1.092 1.0956 1.0934 1.0926 1.0923 1.094 1.0947 1.094 1.0948 1.0924 1.0934 1.0926 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 7 7 13 8 8 14 13 14 13 2 2 2 9 9 10 3 3 3 11 11 12 7 7 7 20 20 21 7 7 7 23 23 24 8 8 8 26 26 27 8 8 8 29 29 30 2 2 4 3 3 4 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 13 18 18 14 19 19 14 15 15 9 10 16 10 16 16 11 12 17 12 17 17 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 4 6 6 4 5 5 5 6 6 125.4913 118.2073 115.9802 125.4727 118.1903 115.9733 115.5171 112.9073 112.9173 108.5205 111.1876 106.9039 112.0909 109.1422 108.8453 111.156 108.5593 106.8702 112.0933 108.8512 109.1593 110.8583 111.1698 110.0041 108.4629 107.8893 108.3563 110.8447 110.2052 110.5535 108.2212 108.5835 108.3554 110.2175 110.5584 110.8708 108.3423 108.2189 108.5541 111.1662 110.0092 110.8443 108.3706 108.4628 107.8884 119.2672 116.2274 124.5053 119.2606 116.2249 124.5144 115.1964 115.1703 129.6333 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 13 13 13 18 18 18 7 7 18 18 14 14 14 19 19 19 8 8 19 19 14 14 13 13 15 15 14 14 15 15 13 13 2 2 2 10 10 10 16 16 16 2 2 2 9 9 9 16 16 16 3 3 3 12 12 12 17 17 17 3 3 3 11 11 11 17 17 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 13 13 13 13 8 8 8 8 8 8 14 14 14 14 13 13 14 14 14 14 15 15 13 13 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 9 10 16 9 10 16 4 6 4 6 11 12 17 11 12 17 4 5 4 5 2 6 3 5 3 4 1 6 2 4 1 5 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 -156.8035 79.4704 -39.2069 29.9864 -93.7398 147.583 3.232 -176.8701 176.5764 -3.5256 -80.2153 156.0497 38.431 92.5606 -31.1745 -148.7932 -3.444 176.6625 -176.3621 3.7444 179.0187 -0.8702 -179.113 0.7711 179.5526 -0.3347 179.8504 -0.0701 -179.374 0.518 -179.9352 -0.0146 -62.0963 58.6333 178.6588 61.0875 -178.1829 -58.1574 -178.256 -57.5263 62.4992 -58.1051 -177.8842 62.356 -179.7727 60.4482 -59.3116 59.3989 -60.3801 179.86 177.9241 -62.3214 58.1232 -60.3792 59.3753 179.8198 60.4761 -179.7695 -59.3249 -58.7514 -178.7957 61.9662 178.076 58.0316 -61.2065 57.3989 -62.6454 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0269382438 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.5827999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;1;2;3;4;5;6;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8592,-.0007,.0209;-.4225,-2.2936,.1567;-.4216,2.2946,.1479;-.4939,.0005,.1025;1.5648,1.1787,.082;1.5642,-1.1787,.085;-1.8653,-2.4711,.1565;-1.8644,2.4724,.1452;-2.2068,-3.7246,.9467;-2.4191,-2.529,-1.2618;-2.4182,2.5152,-1.2736;-2.2057,3.7346,.9214;.2138,-1.1249,.112;.2144,1.1255,.1081;2.124,-.0002,.0685;-2.2973,-1.6091,.6664;-2.2969,1.6162,.6645;.1563,-3.1185,.0991;.1576,3.119,.0873;-1.7864,-4.618,.4793;-1.8303,-3.666,1.9686;-3.2875,-3.8567,.9964;-2.1882,-1.6185,-1.8167;-3.5044,-2.6391,-1.2448;-2.0042,-3.3767,-1.8111;-3.5033,2.6271,-1.2578;-2.0019,3.3561,-1.8323;-2.1888,1.5984,-1.8185;-1.8279,3.6882,1.9434;-3.2863,3.8664,.971;-1.7866,4.6228,.443; 0.000000 4.858890 0.000000 4.858956 4.588214 0.000000 4.353806 2.295795 2.295749 0.000000 2.580448 4.001423 2.279356 2.372049 0.000000 2.580436 2.279314 4.001439 2.372032 2.357362 0.000000 6.236272 1.453649 4.979652 2.827115 5.009192 3.665665 0.000000 6.236234 4.979358 1.453693 2.826793 3.665652 5.008973 4.943603 0.000000 7.177794 2.419811 6.328961 4.186023 6.246142 4.630841 1.520579 6.258002 0.000000 6.888739 2.460502 5.407828 3.459177 5.605694 4.416363 1.523682 5.225092 2.520327 0.000000 6.885484 5.399289 2.460825 3.452550 4.414482 5.599092 5.216708 1.523666 6.626359 5.044141 0.000000 7.179510 6.332694 2.419649 4.188620 4.631829 6.249171 6.261947 1.520519 7.459182 6.636568 2.519985 0.000000 3.815839 1.331431 3.478287 1.329469 2.670662 1.351717 2.477316 4.154662 3.648898 3.285004 4.700809 5.488544 0.000000 3.815829 3.478276 1.331458 1.329451 1.351717 2.670627 4.154938 2.477226 5.485333 4.708249 3.281838 3.650350 2.250483 0.000000 1.735768 3.428196 3.428233 2.618147 1.304839 1.304840 4.693430 4.693322 5.779161 5.367037 5.362823 5.781214 2.217169 2.217146 0.000000 6.395726 2.059819 4.361883 2.482118 4.798802 3.928651 1.090733 4.137395 2.135870 2.139824 4.559351 5.350546 2.616757 3.754755 4.742791 0.000000 6.397287 4.365504 2.060022 2.485434 3.929776 4.801618 4.141385 1.090791 5.349010 4.572576 2.139898 2.135804 3.758052 2.618505 4.744732 3.225343 0.000000 4.841270 1.009405 5.444105 3.186017 4.522109 2.396896 2.123522 5.945080 2.582699 2.971963 6.344310 7.295201 1.994432 4.244447 3.687372 2.936024 5.362425 0.000000 4.841318 5.444071 1.009382 3.185943 2.396921 4.522079 5.945358 2.123666 7.291380 6.352948 2.975144 2.580677 4.244424 1.994416 3.687374 5.358847 2.935328 6.237551 0.000000 7.307627 2.714188 7.053812 4.810654 6.707363 4.817706 2.172385 7.098702 1.092453 2.792069 7.372463 8.374738 4.041900 6.093317 6.064973 3.057657 6.257812 2.483347 7.987118 0.000000 7.042609 2.673636 6.389696 4.325673 6.209395 4.610578 2.170883 6.403609 1.090647 3.474937 7.004577 7.483693 3.752676 5.531795 5.717123 2.478839 5.460780 2.782409 7.316271 1.768165 0.000000 8.178916 3.369890 6.839001 4.845716 7.052314 5.616137 2.155869 6.542772 1.089803 2.759777 6.819778 7.668340 4.528112 6.154227 6.709548 2.478127 5.571765 3.634527 7.833019 1.760739 1.762044 0.000000 6.524137 2.732645 4.721576 3.028997 5.051111 4.229680 2.173569 4.548620 3.474450 1.090903 4.175559 6.012759 3.119777 4.123965 4.976765 2.485429 4.078221 3.378830 5.618954 3.798579 4.318374 3.759132 0.000000 7.923723 3.403171 5.982022 4.224389 6.483202 5.439857 2.162964 5.545193 2.768514 1.090984 5.267511 6.855816 4.237791 5.461864 6.353585 2.484040 4.817789 3.928980 6.952752 3.136903 3.766048 2.559815 1.760965 0.000000 7.009407 2.747141 6.205285 4.165028 6.088649 4.599925 2.170365 6.169157 2.787021 1.092009 5.930741 7.620808 3.699719 5.373547 5.654680 3.057427 5.580612 2.895331 7.104311 2.614186 3.794745 3.123984 1.767718 1.765104 0.000000 7.921224 5.975372 3.403416 4.219717 5.438581 6.478189 5.538539 2.162924 6.847220 5.268841 1.090998 2.767495 5.456296 4.235717 6.350475 4.806492 2.484453 6.945924 3.931087 7.645679 7.267150 6.867895 4.479688 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4.089285 4.921745 5.829226 0.000000 6.991546 6.065942 2.758229 4.068058 4.569265 5.988503 6.017802 2.172842 7.507097 5.562576 1.094760 2.788625 5.254608 3.647223 5.587205 5.566727 3.063395 6.957068 2.968327 8.098380 7.994754 7.757434 4.540416 5.846200 6.284313 1.774597 0.000000 6.486646 4.516670 2.729441 2.873160 4.177991 4.908935 4.326319 2.175003 5.807398 3.787233 1.092407 3.486774 3.946402 3.037685 4.879760 3.982631 2.490417 5.415990 3.429545 6.363263 6.382176 6.054872 2.775152 4.107237 4.535377 1.771312 1.775651 0.000000 7.180114 6.577281 2.686449 4.443328 4.691354 6.366896 6.600631 2.175645 7.827251 6.988863 3.490674 1.093411 5.687544 3.830212 5.836137 5.714544 2.483981 7.508983 2.741933 8.714570 7.821890 8.094319 6.333802 7.246687 7.954460 3.784303 3.800460 4.326770 0.000000 8.277507 6.954251 3.386050 4.915450 5.669065 7.148326 6.665917 2.160499 7.916794 6.722097 2.767724 1.092623 6.246768 4.574776 6.781654 5.780402 2.499924 7.949760 3.629079 8.808179 8.110267 7.991058 6.012500 6.762800 7.721799 2.573985 3.111633 3.772121 1.772685 0.000000 7.352853 7.101645 2.708319 4.831519 4.827667 6.741693 7.154276 2.173265 8.542384 7.196047 2.806616 1.095598 6.125727 4.048505 6.084818 6.414079 3.066084 8.031849 2.463621 9.323574 8.730474 8.813906 6.338736 7.470409 8.077168 3.168985 2.612367 3.803539 1.776128 1.769055 0.000000 C9H16ClN5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.5827999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;1;2;3;4;5;6;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1074,4.0498,.1726;-2.3043,-.3347,-.1766;2.3172,-.2133,-.1788;.0085,-.3506,-.1636;1.1414,1.7558,-.0131;-1.2332,1.6931,-.0091;-2.4464,-1.7965,-.2273;2.5354,-1.6658,-.2233;-3.7977,-2.131,-.8552;-2.2886,-2.4166,1.164;2.4318,-2.2833,1.1743;3.8924,-1.9338,-.8705;-1.1434,.3327,-.1157;1.1229,.3924,-.1178;-.0605,2.2811,.0323;-1.6491,-2.1709,-.873;1.7486,-2.0853,-.8536;-3.1421,.2242,-.0823;3.1245,.3886,-.0827;-4.619,-1.7402,-.2445;-3.8817,-1.708,-1.86;-3.9187,-3.2145,-.9267;-1.318,-2.1616,1.5953;-2.3597,-3.5066,1.1022;-3.0743,-2.0574,1.8363;2.56,-3.3684,1.1186;3.2074,-1.878,1.8321;1.4558,-2.0771,1.6195;3.9378,-1.5159,-1.8799;4.0698,-3.01,-.9351;4.7013,-1.4945,-.2764; 0.4570651 0.4265748 0.2370888 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= 445 445 445 445 445 MxSgAt= 31 MxSgA2= 31. 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= 434 RedAO= T EigKep= 1.53D-05 NBF= 434 NBsUse= 434 1.00D-06 EigRej= -1.00D+00 NBFU= 434 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= 444 444 444 444 444 MxSgAt= 31 MxSgA2= 31. 1 -1.47422142e-02 -2.68923938e+00 -1.22797922e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 17 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016832716 0.000012997 -0.000369303 0.000487803 -0.006865328 0.000192603 0.000499286 0.006835956 0.000155053 -0.011382276 0.000032207 0.000277057 0.007025913 0.009904440 -0.000179180 0.007022950 -0.009928729 -0.000120952 -0.006284490 -0.000206983 0.001651115 -0.006284523 0.000218335 0.001666145 -0.001447507 -0.002856765 0.002531026 -0.001724352 0.001211556 -0.004200878 -0.001726891 -0.001254233 -0.004216283 -0.001467254 0.002887964 0.002491421 -0.002372227 -0.001481010 0.000033332 -0.002379249 0.001485228 0.000032315 -0.001423950 -0.000004567 -0.000361813 0.000482985 0.000810171 0.000133280 0.000492075 -0.000827747 0.000137397 0.001362375 -0.001416195 0.000113796 0.001361319 0.001452555 0.000109028 0.001310515 -0.001347961 -0.001430038 0.001161329 0.000595109 0.001698915 -0.002188137 -0.000082409 -0.000399991 0.001061775 0.001469865 -0.000176286 -0.002154961 -0.000372639 0.000617969 0.001259920 -0.001725551 -0.000369743 -0.002149508 0.000373030 0.000619427 0.001258121 0.001729728 -0.000388287 0.001076285 -0.001485688 -0.000139893 0.001167275 -0.000587636 0.001727676 -0.002191882 0.000077604 -0.000393149 0.001314567 0.001346698 -0.001441761 0.016832716 0.003359612 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1086.85951315288 -1086.85951606467 -0.000002911793 -1086.85951608661 -0.000000021937 -1086.85951608859 -0.000000001980 -1086.85951609022 -0.000000001633 -1086.85951609031 -0.000000000084 -1086.85951609031 -0.000000000004 -1086.85951609 7 1.082991637061e+03 -4.795175435523e+03 1.503458612379e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324208877 LenY= 11324006827 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) PT19566.300S 2023-03-10T21:44:49.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl N N N N N C C C C C C C C C H H H H H H H H H H H H H H H H 0.377318 -0.221549 -0.222560 -0.321508 -0.081303 -0.081727 -0.018623 -0.020569 -0.514799 -0.475393 -0.473745 -0.515176 0.060978 0.060945 -0.433306 0.171331 0.171112 0.341664 0.341811 0.154635 0.154419 0.158273 0.151060 0.153227 0.155856 0.153130 0.155867 0.151069 0.154430 0.158388 0.154746 -0.00000 -101.55720 -14.34135 -14.34134 -14.31608 -14.31605 -14.30786 -10.30553 -10.29168 -10.29166 -10.21251 -10.21243 -10.15925 -10.15920 -10.15502 -10.15491 -9.47223 -7.23654 -7.22744 -7.22654 -1.04556 -0.97686 -0.95471 -0.89622 -0.88409 -0.83987 -0.78170 -0.78124 -0.69109 -0.68911 -0.66689 -0.66022 -0.61990 -0.58749 -0.57185 -0.55641 -0.50360 -0.48538 -0.47645 -0.46084 -0.45335 -0.44924 -0.44208 -0.41904 -0.41632 -0.39327 -0.38844 -0.38728 -0.38097 -0.37949 -0.37345 -0.37145 -0.35215 -0.34375 -0.34372 -0.34000 -0.32898 -0.30611 -0.28678 -0.27751 -0.25259 -0.24570 -0.02906 -0.01430 0.00133 0.00981 0.01658 0.01720 0.02428 0.03371 0.03689 0.04326 0.04653 0.05467 0.05794 0.05916 0.06691 0.07173 0.07467 0.07746 0.08174 0.08333 0.08716 0.09325 0.10251 0.10338 0.10716 0.10818 0.11619 0.11632 0.12404 0.12535 0.12906 0.13593 0.13768 0.14304 0.14555 0.15590 0.16008 0.16497 0.17111 0.17200 0.17741 0.18163 0.18940 0.19039 0.19168 0.19597 0.20003 0.20935 0.20963 0.21657 0.21742 0.22381 0.22683 0.22982 0.23616 0.23903 0.24346 0.24421 0.24789 0.25133 0.25679 0.25767 0.25984 0.26534 0.26809 0.26866 0.27320 0.27473 0.28220 0.28870 0.29642 0.30268 0.30295 0.31128 0.31599 0.31687 0.32319 0.32979 0.33979 0.34216 0.34980 0.35176 0.36146 0.36890 0.37289 0.37512 0.38771 0.39868 0.40879 0.40950 0.41491 0.43426 0.43683 0.43976 0.45400 0.46888 0.47971 0.48097 0.50127 0.50216 0.51653 0.52006 0.52791 0.53695 0.54131 0.56432 0.57203 0.57239 0.57856 0.58027 0.58424 0.61114 0.61261 0.61917 0.63749 0.63926 0.64428 0.64826 0.65574 0.65600 0.67194 0.68190 0.68667 0.69454 0.70550 0.71202 0.72081 0.72365 0.73159 0.74373 0.74446 0.76138 0.76709 0.77484 0.78276 0.78308 0.79686 0.81157 0.82642 0.84386 0.84774 0.84937 0.85790 0.86570 0.87232 0.87571 0.89182 0.89439 0.91000 0.91270 0.91670 0.93665 0.93684 0.94502 0.96295 0.96921 0.99042 0.99366 1.00755 1.01155 1.01230 1.02293 1.03288 1.06633 1.06958 1.10397 1.11840 1.13344 1.13376 1.14915 1.18248 1.18707 1.21131 1.22545 1.22901 1.25032 1.26463 1.28832 1.31778 1.33728 1.34665 1.36187 1.38310 1.40068 1.40403 1.41959 1.42701 1.45421 1.45831 1.46891 1.47069 1.47283 1.47371 1.48037 1.49346 1.54426 1.54731 1.55966 1.56417 1.57886 1.58010 1.58621 1.59353 1.60095 1.60441 1.60961 1.62697 1.63773 1.65116 1.65864 1.67207 1.67961 1.68170 1.69377 1.69950 1.72781 1.75291 1.75821 1.77403 1.77755 1.78206 1.80283 1.80889 1.82011 1.82523 1.84963 1.86642 1.88166 1.90506 1.91836 1.92788 1.94469 1.97579 1.98319 1.98462 2.02924 2.05359 2.06419 2.09932 2.10213 2.12367 2.13324 2.14168 2.15161 2.15862 2.16836 2.18863 2.20468 2.22810 2.23963 2.26181 2.29834 2.31307 2.33027 2.33520 2.35535 2.37278 2.37321 2.37535 2.40471 2.40602 2.45659 2.45972 2.47241 2.47561 2.47599 2.48729 2.51010 2.52074 2.52423 2.52660 2.53659 2.55017 2.55320 2.56052 2.56838 2.57774 2.59973 2.60819 2.61826 2.62090 2.63463 2.64949 2.65948 2.70000 2.70881 2.70943 2.71127 2.71893 2.73183 2.73273 2.75433 2.75860 2.77316 2.77767 2.82284 2.84443 2.84645 2.86451 2.87823 2.88077 2.88729 2.89731 2.91393 2.93685 2.93761 2.94073 2.97188 2.98766 2.99844 3.00901 3.06868 3.16309 3.18267 3.25386 3.27302 3.30198 3.35826 3.36584 3.47663 3.55607 3.59848 3.61374 3.65319 3.65387 3.73092 3.77430 3.78803 3.79693 3.80493 3.80693 3.83253 3.84675 3.85235 3.85371 3.91942 3.92599 3.94319 3.95488 3.96855 4.11587 4.11613 4.30352 4.32066 4.33145 4.45671 4.47503 4.78543 4.80535 4.86311 4.88465 5.14351 5.25610 5.32774 9.78287 23.79398 23.81963 23.83427 23.86822 23.89869 23.96904 23.97390 23.97659 23.99328 25.82386 26.15920 26.63350 35.50258 35.62018 35.67750 35.72417 35.75311 215.77579 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl N N N N N C C C C C C C C C H H H H H H H H H H H H H H H H 0.375442 -0.240443 -0.236654 -0.300219 -0.072307 -0.070699 -0.058774 -0.054604 -0.521134 -0.452932 -0.457046 -0.520546 0.060410 0.061396 -0.422732 0.170825 0.171170 0.344872 0.343603 0.157606 0.156952 0.161739 0.153801 0.153782 0.156525 0.154007 0.156736 0.153541 0.156811 0.161484 0.157388 -0.00000 7.34896582e-02 -2.84347554e+00 -1.21897468e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1868 -7.2274 -0.3098 7.2364 -79.4766 -109.0761 -99.6165 0.7842 0.0314 0.6079 16.5798 -13.0197 -3.5601 0.7842 0.0314 0.6079 2.2382 -59.1180 -3.0063 -0.0229 -29.8539 -1.5329 -0.1180 2.1835 -5.0189 0.0873 -2736.3561 -2962.5505 -366.3672 6.1053 -0.2735 1.3339 14.7509 -0.2589 8.6806 -977.7701 -565.4497 -558.3079 9.1691 0.3197 0.0672 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1086.8595161 4.519E-9 7.809E-6 -9.6562042,12.3413979,-2.6851937,0.0009644,-0.6908317,-0.108304 C01 [X(C9H16Cl1N5)] -2.8469288 -0.0012718 0.0246509 -0.000010628 0.000002520 0.000004373 0.000014408 0.000015798 -0.000008832 0.000013865 -0.000015013 0.000014414 0.000014116 0.000000434 0.000014152 -0.000006663 -0.000024496 -0.000000141 -0.000006335 0.000022180 0.000000586 -0.000009396 -0.000005888 0.000001177 -0.000012021 0.000007949 -0.000001633 -0.000003711 -0.000002680 0.000000167 -0.000001527 0.000003654 -0.000004906 -0.000001365 -0.000003456 -0.000003551 -0.000001331 0.000001731 0.000002187 -0.000007633 -0.000026940 -0.000006696 -0.000004767 0.000023489 -0.000008418 0.000020408 -0.000003030 -0.000002126 0.000004519 -0.000002406 -0.000003917 0.000005304 0.000002692 -0.000001092 -0.000002963 0.000001115 0.000000749 -0.000004109 -0.000001663 -0.000000271 -0.000001981 0.000003826 -0.000002089 -0.000002538 -0.000000449 -0.000007165 0.000002540 -0.000002007 -0.000002936 -0.000002361 -0.000003824 -0.000001546 0.000003659 -0.000000001 -0.000001439 -0.000000346 0.000004545 0.000002257 0.000003679 0.000001268 0.000001733 -0.000000187 -0.000001116 0.000006934 -0.000002325 0.000005909 0.000001716 -0.000001870 -0.000001444 -0.000001818 0.000003107 0.000001463 0.000002866 -0.000001548 -0.000004158 0.000005266 213.5827999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;1;2;3;4;5;6;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.9165,-.0014,-.005;-.4181,-2.312,.2074;-.4185,2.3111,.1871;-.4944,-.0005,.1806;1.5854,1.1871,.0953;1.5854,-1.1884,.1028;-1.8766,-2.4926,.2092;-1.8769,2.491,.1809;-2.1966,-3.8491,.8331;-2.4527,-2.3579,-1.2033;-2.4434,2.3642,-1.2363;-2.2025,3.8435,.8108;.2202,-1.1341,.1626;.2202,1.1329,.1536;2.1433,-.0008,.0747;-2.2936,-1.7022,.8371;-2.2969,1.6963,.8011;.1655,-3.1352,.137;.1648,3.1336,.1069;-1.7637,-4.6627,.2408;-1.8062,-3.917,1.8522;-3.2784,-3.9984,.8683;-2.2088,-1.383,-1.6313;-3.5419,-2.4577,-1.1782;-2.0502,-3.1372,-1.8585;-3.5327,2.4639,-1.2183;-2.0364,3.1471,-1.8844;-2.1965,1.3919,-1.6686;-1.8207,3.9049,1.8335;-3.2846,3.9926,.8376;-1.7645,4.6608,.2273; Gaussian 16 GINC-GARGANTA DAVIDVAR Optimization Propazine/ CONF4 octanol EM64L-G16RevC.01 87 C1[X(C9H16ClN5)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.5827999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;1;2;3;4;5;6;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.9165,-.0014,-.005;-.4181,-2.312,.2074;-.4184,2.3111,.1871;-.4944,-.0005,.1806;1.5854,1.1871,.0953;1.5854,-1.1884,.1028;-1.8766,-2.4926,.2092;-1.8769,2.491,.1809;-2.1966,-3.8491,.8331;-2.4527,-2.3579,-1.2033;-2.4434,2.3642,-1.2363;-2.2025,3.8435,.8108;.2202,-1.1341,.1626;.2202,1.1329,.1536;2.1433,-.0008,.0747;-2.2936,-1.7022,.8371;-2.2969,1.6963,.8011;.1655,-3.1352,.137;.1648,3.1336,.1069;-1.7637,-4.6627,.2408;-1.8062,-3.917,1.8522;-3.2784,-3.9984,.8683;-2.2088,-1.383,-1.6313;-3.5419,-2.4577,-1.1782;-2.0502,-3.1372,-1.8585;-3.5327,2.4639,-1.2183;-2.0364,3.1471,-1.8844;-2.1965,1.3919,-1.6686;-1.8207,3.9049,1.8335;-3.2846,3.9926,.8376;-1.7645,4.6608,.2273; Optimization Propazine/ 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 29 30 31 35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/davidvar/Almacen/Triazines/Propazine/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 R29 R30 R31 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 15 7 13 18 8 14 19 13 14 14 15 13 15 9 10 16 11 12 17 20 21 22 23 24 25 26 27 28 29 30 31 1.7749 1.4696 1.3405 1.0115 1.4695 1.3405 1.0116 1.3402 1.3402 1.3675 1.3125 1.3675 1.3124 1.527 1.5314 1.0922 1.5314 1.5271 1.092 1.0956 1.0934 1.0926 1.0923 1.094 1.0947 1.094 1.0948 1.0924 1.0934 1.0926 1.0956 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 7 7 13 8 8 14 13 14 13 2 2 2 9 9 10 3 3 3 11 11 12 7 7 7 20 20 21 7 7 7 23 23 24 8 8 8 26 26 27 8 8 8 29 29 30 2 2 4 3 3 4 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 13 18 18 14 19 19 14 15 15 9 10 16 10 16 16 11 12 17 12 17 17 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 4 6 6 4 5 5 5 6 6 125.4913 118.2073 115.9802 125.4727 118.1903 115.9733 115.5171 112.9073 112.9173 108.5205 111.1876 106.9039 112.0909 109.1422 108.8453 111.156 108.5593 106.8702 112.0933 108.8512 109.1593 110.8583 111.1698 110.0041 108.4629 107.8893 108.3563 110.8447 110.2052 110.5535 108.2212 108.5835 108.3554 110.2175 110.5584 110.8708 108.3423 108.2189 108.5541 111.1662 110.0092 110.8443 108.3706 108.4628 107.8884 119.2672 116.2274 124.5053 119.2606 116.2249 124.5144 115.1964 115.1703 129.6333 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 13 13 13 18 18 18 7 7 18 18 14 14 14 19 19 19 8 8 19 19 14 14 13 13 15 15 14 14 15 15 13 13 2 2 2 10 10 10 16 16 16 2 2 2 9 9 9 16 16 16 3 3 3 12 12 12 17 17 17 3 3 3 11 11 11 17 17 17 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 13 13 13 13 8 8 8 8 8 8 14 14 14 14 13 13 14 14 14 14 15 15 13 13 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 10 16 9 10 16 4 6 4 6 11 12 17 11 12 17 4 5 4 5 2 6 3 5 3 4 1 6 2 4 1 5 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 -156.8035 79.4704 -39.2069 29.9864 -93.7398 147.583 3.232 -176.8701 176.5764 -3.5256 -80.2153 156.0497 38.431 92.5606 -31.1745 -148.7932 -3.444 176.6625 -176.3621 3.7444 179.0187 -0.8702 -179.113 0.7711 179.5526 -0.3347 179.8504 -0.0701 -179.374 0.518 -179.9352 -0.0146 -62.0963 58.6333 178.6588 61.0875 -178.1829 -58.1574 -178.256 -57.5263 62.4992 -58.1051 -177.8842 62.356 -179.7727 60.4482 -59.3116 59.3989 -60.3801 179.86 177.9241 -62.3214 58.1232 -60.3792 59.3753 179.8198 60.4761 -179.7695 -59.3249 -58.7514 -178.7957 61.9662 178.076 58.0316 -61.2065 57.3989 -62.6454 178.1165 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00155 0.00179 0.00252 0.00253 0.00332 0.00337 0.00341 0.00402 0.01332 0.01414 0.01800 0.01862 0.02383 0.04009 0.04017 0.04402 0.04410 0.04464 0.04468 0.04500 0.04509 0.04604 0.04606 0.04913 0.04965 0.04988 0.05359 0.05380 0.05484 0.07342 0.11920 0.11991 0.12061 0.12084 0.12405 0.12424 0.12757 0.12799 0.13433 0.13470 0.14497 0.14536 0.14766 0.14995 0.15084 0.17200 0.18148 0.18356 0.18815 0.19282 0.19501 0.20279 0.22131 0.24389 0.25716 0.26538 0.28014 0.28118 0.28241 0.29294 0.29361 0.32234 0.32338 0.32972 0.32981 0.33138 0.33160 0.33359 0.33365 0.33544 0.33548 0.34042 0.34051 0.34115 0.34120 0.34896 0.34974 0.36802 0.39675 0.41666 0.46100 0.46212 0.47788 0.52771 0.56196 0.59077 0.62303 Angle between quadratic step and forces= 73.00 degrees. 1 2 0.00034844 0.00000009 0.00000005 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.35415 2.77721 2.53312 1.91147 2.77697 2.53314 1.91156 2.53252 2.53260 2.58424 2.48026 2.58425 2.48015 2.88568 2.89394 2.06386 2.89398 2.88582 2.06362 2.07032 2.06631 2.06470 2.06420 2.06740 2.06877 2.06741 2.06880 2.06435 2.06625 2.06476 2.07038 2.19024 2.06311 2.02424 2.18991 2.06281 2.02412 2.01615 1.97060 1.97078 1.89404 1.94059 1.86582 1.95635 1.90489 1.89971 1.94004 1.89472 1.86524 1.95640 1.89981 1.90519 1.93484 1.94028 1.91993 1.89303 1.88302 1.89117 1.93461 1.92344 1.92952 1.88882 1.89514 1.89116 1.92366 1.92961 1.93506 1.89093 1.88878 1.89463 1.94022 1.92002 1.93460 1.89142 1.89303 1.88301 2.08161 2.02855 2.17303 2.08149 2.02851 2.17319 2.01056 2.01010 2.26253 -2.73674 1.38702 -0.68429 0.52336 -1.63607 2.57581 0.05641 -3.08696 3.08184 -0.06153 -1.40002 2.72358 0.67075 1.61549 -0.54410 -2.59693 -0.06011 3.08334 -3.07810 0.06535 3.12447 -0.01519 -3.12611 0.01346 3.13378 -0.00584 3.13898 -0.00122 -3.13067 0.00904 -3.14046 -0.00026 -1.08379 1.02334 3.11818 1.06618 -3.10988 -1.01504 -3.11115 -1.00402 1.09082 -1.01413 -3.10466 1.08832 -3.13763 1.05502 -1.03518 1.03671 -1.05383 3.13915 3.10536 -1.08771 1.01444 -1.05382 1.03629 3.13845 1.05551 -3.13757 -1.03541 -1.02540 -3.12057 1.08151 3.10801 1.01284 -1.06825 1.00180 -1.09337 3.10872 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -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 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00004 -0.00004 -0.00001 0.00005 -0.00001 -0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00003 -0.00000 0.00002 0.00002 -0.00008 -0.00003 0.00003 0.00005 0.00004 0.00002 -0.00002 -0.00003 -0.00001 0.00002 0.00002 0.00003 -0.00002 -0.00003 -0.00002 0.00003 0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00004 -0.00001 -0.00003 0.00001 -0.00001 -0.00000 -0.00002 -0.00004 0.00004 -0.00000 0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 0.00003 -0.00004 0.00002 0.00002 -0.00004 0.00000 0.00004 -0.00005 0.00042 0.00043 0.00044 -0.00013 -0.00012 -0.00011 -0.00021 -0.00025 0.00033 0.00029 0.00068 0.00070 0.00071 -0.00024 -0.00022 -0.00021 -0.00062 -0.00053 0.00029 0.00038 0.00028 0.00032 -0.00017 -0.00027 -0.00006 0.00004 0.00021 0.00018 -0.00010 -0.00014 -0.00017 -0.00013 0.00003 0.00003 0.00004 0.00002 0.00002 0.00003 0.00005 0.00004 0.00006 -0.00011 -0.00014 -0.00011 -0.00012 -0.00015 -0.00012 -0.00015 -0.00018 -0.00015 0.00011 0.00007 0.00009 0.00009 0.00005 0.00007 0.00011 0.00008 0.00010 -0.00000 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 -0.00004 -0.00006 -0.00006 -0.00007 0.00004 -0.00004 -0.00001 0.00005 -0.00001 -0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00003 -0.00000 0.00002 0.00002 -0.00008 -0.00003 0.00003 0.00005 0.00004 0.00002 -0.00002 -0.00003 -0.00001 0.00002 0.00002 0.00003 -0.00002 -0.00003 -0.00002 0.00003 0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00004 -0.00001 -0.00003 0.00001 -0.00001 -0.00000 -0.00002 -0.00004 0.00004 -0.00000 0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 0.00003 -0.00004 0.00002 0.00002 -0.00004 0.00000 0.00004 -0.00005 0.00042 0.00043 0.00044 -0.00013 -0.00012 -0.00011 -0.00021 -0.00025 0.00033 0.00029 0.00068 0.00070 0.00071 -0.00024 -0.00022 -0.00021 -0.00062 -0.00053 0.00029 0.00038 0.00028 0.00032 -0.00017 -0.00027 -0.00006 0.00004 0.00021 0.00018 -0.00010 -0.00014 -0.00017 -0.00013 0.00003 0.00003 0.00004 0.00002 0.00002 0.00003 0.00005 0.00004 0.00006 -0.00011 -0.00014 -0.00011 -0.00012 -0.00015 -0.00012 -0.00015 -0.00018 -0.00015 0.00011 0.00007 0.00009 0.00009 0.00005 0.00007 0.00011 0.00008 0.00010 -0.00000 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 -0.00004 -0.00006 -0.00006 3.35408 2.77725 2.53309 1.91146 2.77702 2.53313 1.91155 2.53253 2.53259 2.58422 2.48025 2.58425 2.48013 2.88568 2.89393 2.06385 2.89398 2.88581 2.06361 2.07030 2.06630 2.06469 2.06419 2.06739 2.06876 2.06739 2.06878 2.06433 2.06623 2.06475 2.07037 2.19027 2.06310 2.02426 2.18993 2.06273 2.02409 2.01619 1.97066 1.97082 1.89406 1.94057 1.86579 1.95634 1.90491 1.89973 1.94006 1.89469 1.86521 1.95638 1.89984 1.90520 1.93483 1.94028 1.91995 1.89304 1.88302 1.89118 1.93464 1.92344 1.92949 1.88882 1.89513 1.89116 1.92364 1.92957 1.93510 1.89093 1.88878 1.89464 1.94022 1.92005 1.93458 1.89142 1.89303 1.88300 2.08162 2.02858 2.17299 2.08151 2.02853 2.17315 2.01056 2.01014 2.26248 -2.73632 1.38745 -0.68385 0.52323 -1.63619 2.57570 0.05620 -3.08722 3.08217 -0.06125 -1.39934 2.72428 0.67146 1.61525 -0.54432 -2.59714 -0.06073 3.08281 -3.07781 0.06573 3.12474 -0.01487 -3.12628 0.01319 3.13373 -0.00580 3.13919 -0.00104 -3.13076 0.00890 -3.14063 -0.00039 -1.08375 1.02338 3.11823 1.06620 -3.10986 -1.01501 -3.11111 -1.00398 1.09087 -1.01423 -3.10480 1.08820 -3.13774 1.05487 -1.03531 1.03656 -1.05401 3.13900 3.10547 -1.08764 1.01453 -1.05373 1.03634 3.13852 1.05562 -3.13749 -1.03532 -1.02541 -3.12060 1.08150 3.10800 1.01282 -1.06828 1.00176 -1.09343 3.10866 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.001168 0.000348 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.481944e-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 R29 R30 R31 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 15 7 13 18 8 14 19 13 14 14 15 13 15 9 10 16 11 12 17 20 21 22 23 24 25 26 27 28 29 30 31 1.7749 1.4696 1.3405 1.0115 1.4695 1.3405 1.0116 1.3402 1.3402 1.3675 1.3125 1.3675 1.3124 1.527 1.5314 1.0922 1.5314 1.5271 1.092 1.0956 1.0934 1.0926 1.0923 1.094 1.0947 1.094 1.0948 1.0924 1.0934 1.0926 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 7 7 13 8 8 14 13 14 13 2 2 2 9 9 10 3 3 3 11 11 12 7 7 7 20 20 21 7 7 7 23 23 24 8 8 8 26 26 27 8 8 8 29 29 30 2 2 4 3 3 4 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 13 18 18 14 19 19 14 15 15 9 10 16 10 16 16 11 12 17 12 17 17 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 4 6 6 4 5 5 5 6 6 125.4913 118.2073 115.9802 125.4727 118.1903 115.9733 115.5171 112.9073 112.9173 108.5205 111.1876 106.9039 112.0909 109.1422 108.8453 111.156 108.5593 106.8702 112.0933 108.8512 109.1593 110.8583 111.1698 110.0041 108.4629 107.8893 108.3563 110.8447 110.2052 110.5535 108.2212 108.5835 108.3554 110.2175 110.5584 110.8708 108.3423 108.2189 108.5541 111.1662 110.0092 110.8443 108.3706 108.4628 107.8884 119.2672 116.2274 124.5053 119.2606 116.2249 124.5144 115.1964 115.1703 129.6333 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 13 13 13 18 18 18 7 7 18 18 14 14 14 19 19 19 8 8 19 19 14 14 13 13 15 15 14 14 15 15 13 13 2 2 2 10 10 10 16 16 16 2 2 2 9 9 9 16 16 16 3 3 3 12 12 12 17 17 17 3 3 3 11 11 11 17 17 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 13 13 13 13 8 8 8 8 8 8 14 14 14 14 13 13 14 14 14 14 15 15 13 13 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 9 10 16 9 10 16 4 6 4 6 11 12 17 11 12 17 4 5 4 5 2 6 3 5 3 4 1 6 2 4 1 5 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 -156.8035 79.4704 -39.2069 29.9864 -93.7398 147.583 3.232 -176.8701 176.5764 -3.5256 -80.2153 156.0497 38.431 92.5606 -31.1745 -148.7932 -3.444 176.6625 -176.3621 3.7444 179.0187 -0.8702 -179.113 0.7711 179.5526 -0.3347 179.8504 -0.0701 -179.374 0.518 -179.9352 -0.0146 -62.0963 58.6333 178.6588 61.0875 -178.1829 -58.1574 -178.256 -57.5263 62.4992 -58.1051 -177.8842 62.356 -179.7727 60.4482 -59.3116 59.3989 -60.3801 179.86 177.9241 -62.3214 58.1232 -60.3792 59.3753 179.8198 60.4761 -179.7695 -59.3249 -58.7514 -178.7957 61.9662 178.076 58.0316 -61.2065 57.3989 -62.6454 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 449 A 434 A 434 685 449 61 61 1121.9011103654 31 31 31 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 -0.0274662010 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 4.916500 0.000000 4.916913 4.623077 0.000000 4.414782 2.312871 2.312834 0.000000 2.618507 4.033565 2.299370 2.396485 0.000000 2.618096 2.299401 4.033404 2.396356 2.375438 0.000000 6.309587 1.469638 5.020083 2.849806 5.053475 3.700988 0.000000 6.309487 5.019671 1.469511 2.849343 3.700646 5.052805 4.983593 0.000000 7.271625 2.432569 6.444102 4.258485 6.341172 4.681466 1.527038 6.381522 0.000000 6.896046 2.476264 5.279294 3.362650 5.528075 4.402268 1.531405 5.075363 2.536921 0.000000 6.896361 5.296498 2.475712 3.376081 4.403367 5.535775 5.098920 1.531427 6.553510 4.722292 0.000000 7.272588 6.437225 2.433118 4.253355 4.681489 6.337868 6.372860 1.527111 7.692599 6.525071 2.537036 0.000000 3.869516 1.340471 3.503930 1.340154 2.693674 1.367527 2.498838 4.187992 3.696196 3.241628 4.614096 5.573677 0.000000 3.869704 3.503967 1.340480 1.340193 1.367521 2.693486 4.188518 2.498522 5.578816 4.601283 3.246884 3.694333 2.267058 0.000000 1.774939 3.452545 3.452504 2.639855 1.312497 1.312440 4.731454 4.730969 5.849764 5.321001 5.324422 5.848594 2.233926 2.233838 0.000000 6.493622 2.070272 4.477193 2.562037 4.893353 3.981190 1.092150 4.264648 2.149046 2.149068 4.567003 5.546525 2.664059 3.850273 4.812770 0.000000 6.491381 4.466438 2.069632 2.552122 3.978623 4.886827 4.251332 1.092021 5.546426 4.525382 2.149067 2.149233 3.841210 2.659365 4.808664 3.398769 0.000000 4.889798 1.011504 5.477659 3.203643 4.549655 2.409815 2.142019 5.985529 2.563939 3.042297 6.239824 7.400184 2.001982 4.268492 3.706763 2.930991 5.463312 0.000000 4.890360 5.477605 1.011552 3.203551 2.409780 4.549424 5.985930 2.141760 7.406862 6.222955 3.032956 2.569750 4.268407 2.001954 3.706695 5.473801 2.933890 6.268826 0.000000 7.352040 2.708856 7.102560 4.832284 6.742228 4.827693 2.173351 7.154847 1.095564 2.805746 7.212625 8.536575 4.048885 6.126447 6.084935 3.066104 6.405945 2.462946 8.032435 0.000000 7.178441 2.684860 6.594467 4.455778 6.375021 4.691344 2.175651 6.622707 1.093445 3.490660 7.028406 7.840061 3.834813 5.700298 5.839117 2.484580 5.731934 2.727792 7.526082 1.776129 0.000000 8.276731 3.385591 6.960782 4.920013 7.151410 5.669075 2.160348 6.674476 1.092594 2.768489 6.753503 7.915549 4.576310 6.251515 6.782758 2.498618 5.779095 3.624961 7.956187 1.769014 1.772530 0.000000 6.486287 2.729518 4.489763 2.851863 4.897141 4.176176 2.174595 4.289733 3.486383 1.092327 3.775306 5.768874 3.029864 3.926281 4.874586 2.490411 3.925152 3.440066 5.390281 3.802546 4.326421 3.772608 0.000000 7.939552 3.420424 5.861785 4.143774 6.418309 5.435157 2.167806 5.395190 2.791266 1.094020 4.945775 6.741970 4.207515 5.368357 6.318835 2.488031 4.766902 3.991690 6.830332 3.168263 3.784920 2.575210 1.771269 0.000000 6.990642 2.759057 6.044017 4.051744 5.977762 4.567463 2.172752 5.988726 2.787937 1.094746 5.550423 7.475120 3.640311 5.238027 5.582083 3.063385 5.522410 2.981804 6.934812 2.610778 3.799549 3.112158 1.775903 1.774730 0.000000 7.939773 5.877303 3.420104 4.154698 5.436050 6.424885 5.417303 2.167984 6.771079 4.941344 1.094024 2.791020 5.379321 4.211609 6.321677 4.808012 2.488882 6.845676 3.984528 7.486495 7.288689 6.795626 4.089285 4.921745 5.829226 0.000000 6.991546 6.065942 2.758229 4.068058 4.569265 5.988503 6.017802 2.172842 7.507097 5.562576 1.094760 2.788625 5.254608 3.647223 5.587205 5.566727 3.063395 6.957068 2.968327 8.098380 7.994754 7.757434 4.540416 5.846200 6.284313 1.774597 0.000000 6.486646 4.516670 2.729441 2.873160 4.177991 4.908935 4.326319 2.175003 5.807398 3.787233 1.092407 3.486774 3.946402 3.037685 4.879760 3.982631 2.490417 5.415990 3.429545 6.363263 6.382176 6.054872 2.775152 4.107237 4.535377 1.771312 1.775651 0.000000 7.180114 6.577281 2.686449 4.443328 4.691354 6.366896 6.600631 2.175645 7.827251 6.988863 3.490674 1.093411 5.687544 3.830212 5.836137 5.714544 2.483981 7.508983 2.741933 8.714570 7.821890 8.094319 6.333802 7.246687 7.954460 3.784303 3.800460 4.326770 0.000000 8.277507 6.954251 3.386050 4.915450 5.669065 7.148326 6.665917 2.160499 7.916794 6.722097 2.767724 1.092623 6.246768 4.574776 6.781654 5.780402 2.499924 7.949760 3.629079 8.808179 8.110267 7.991058 6.012500 6.762800 7.721799 2.573985 3.111633 3.772121 1.772685 0.000000 7.352853 7.101645 2.708319 4.831519 4.827667 6.741693 7.154276 2.173265 8.542384 7.196047 2.806616 1.095598 6.125727 4.048505 6.084818 6.414079 3.066084 8.031849 2.463621 9.323574 8.730474 8.813906 6.338736 7.470409 8.077168 3.168985 2.612367 3.803539 1.776128 1.769055 0.000000 C9H16ClN5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.5827999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;1;2;3;4;5;6;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1074,4.0498,.1726;-2.3043,-.3347,-.1766;2.3172,-.2133,-.1788;.0085,-.3506,-.1636;1.1414,1.7558,-.0131;-1.2332,1.6931,-.0091;-2.4464,-1.7965,-.2273;2.5354,-1.6658,-.2233;-3.7977,-2.131,-.8552;-2.2886,-2.4166,1.164;2.4318,-2.2833,1.1743;3.8924,-1.9338,-.8705;-1.1434,.3327,-.1157;1.1229,.3924,-.1178;-.0605,2.2811,.0323;-1.6491,-2.1709,-.873;1.7486,-2.0853,-.8536;-3.1421,.2242,-.0823;3.1245,.3886,-.0827;-4.619,-1.7402,-.2445;-3.8817,-1.708,-1.86;-3.9187,-3.2145,-.9267;-1.318,-2.1616,1.5953;-2.3597,-3.5066,1.1022;-3.0743,-2.0574,1.8363;2.56,-3.3684,1.1186;3.2074,-1.878,1.8321;1.4558,-2.0771,1.6195;3.9378,-1.5159,-1.8799;4.0698,-3.01,-.9351;4.7013,-1.4945,-.2764; 0.4570651 0.4265748 0.2370888 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= 434 RedAO= T EigKep= 1.53D-05 NBF= 434 NBsUse= 434 1.00D-06 EigRej= -1.00D+00 NBFU= 434 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= 444 444 444 444 444 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1086.85951609028 -1086.85951609 1 1.082991636166e+03 -4.795175435237e+03 1.503458612987e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324208877 LenY= 11324006827 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= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9596 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=4500834404. 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= 94395 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.37D-14 1.04D-09 XBig12= 1.84D+02 7.36D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.37D-14 1.04D-09 XBig12= 3.82D+01 1.24D+00. 93 vectors produced by pass 2 Test12= 2.37D-14 1.04D-09 XBig12= 3.19D-01 8.04D-02. 93 vectors produced by pass 3 Test12= 2.37D-14 1.04D-09 XBig12= 1.22D-03 6.91D-03. 93 vectors produced by pass 4 Test12= 2.37D-14 1.04D-09 XBig12= 4.91D-06 4.52D-04. 70 vectors produced by pass 5 Test12= 2.37D-14 1.04D-09 XBig12= 9.86D-09 1.15D-05. 27 vectors produced by pass 6 Test12= 2.37D-14 1.04D-09 XBig12= 1.23D-11 3.75D-07. 3 vectors produced by pass 7 Test12= 2.37D-14 1.04D-09 XBig12= 1.76D-14 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 565 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.736 0.090 247.976 -0.096 2.130 151.782 272.226 0.362 256.858 -0.229 5.343 165.631 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT11036.200S 2023-03-10T22:08:34.000 -101.55720 -14.34135 -14.34134 -14.31608 -14.31605 -14.30786 -10.30553 -10.29168 -10.29166 -10.21251 -10.21243 -10.15925 -10.15920 -10.15502 -10.15491 -9.47223 -7.23654 -7.22744 -7.22654 -1.04556 -0.97686 -0.95471 -0.89622 -0.88409 -0.83987 -0.78170 -0.78124 -0.69109 -0.68911 -0.66689 -0.66022 -0.61990 -0.58749 -0.57185 -0.55641 -0.50360 -0.48538 -0.47645 -0.46084 -0.45335 -0.44924 -0.44208 -0.41904 -0.41632 -0.39327 -0.38844 -0.38728 -0.38097 -0.37949 -0.37345 -0.37145 -0.35215 -0.34375 -0.34372 -0.34000 -0.32898 -0.30611 -0.28678 -0.27751 -0.25259 -0.24570 -0.02906 -0.01430 0.00133 0.00981 0.01658 0.01720 0.02428 0.03371 0.03689 0.04326 0.04653 0.05467 0.05794 0.05916 0.06691 0.07173 0.07467 0.07746 0.08174 0.08333 0.08716 0.09325 0.10251 0.10338 0.10716 0.10818 0.11619 0.11632 0.12404 0.12535 0.12906 0.13593 0.13768 0.14304 0.14555 0.15590 0.16008 0.16497 0.17111 0.17200 0.17741 0.18163 0.18940 0.19039 0.19168 0.19597 0.20003 0.20935 0.20963 0.21657 0.21742 0.22381 0.22683 0.22982 0.23616 0.23903 0.24346 0.24421 0.24789 0.25133 0.25679 0.25767 0.25984 0.26534 0.26809 0.26866 0.27320 0.27473 0.28220 0.28870 0.29642 0.30268 0.30295 0.31128 0.31599 0.31687 0.32319 0.32979 0.33979 0.34216 0.34980 0.35176 0.36146 0.36890 0.37289 0.37512 0.38771 0.39868 0.40879 0.40950 0.41491 0.43426 0.43683 0.43976 0.45400 0.46888 0.47971 0.48097 0.50127 0.50216 0.51653 0.52006 0.52791 0.53695 0.54131 0.56432 0.57203 0.57239 0.57856 0.58027 0.58424 0.61114 0.61261 0.61917 0.63749 0.63926 0.64428 0.64826 0.65574 0.65600 0.67194 0.68190 0.68667 0.69454 0.70550 0.71202 0.72081 0.72365 0.73159 0.74373 0.74446 0.76138 0.76709 0.77484 0.78276 0.78308 0.79686 0.81157 0.82642 0.84386 0.84774 0.84937 0.85790 0.86570 0.87232 0.87571 0.89182 0.89439 0.91000 0.91270 0.91670 0.93665 0.93684 0.94502 0.96295 0.96921 0.99042 0.99366 1.00755 1.01155 1.01230 1.02293 1.03288 1.06633 1.06958 1.10397 1.11840 1.13344 1.13376 1.14915 1.18248 1.18707 1.21131 1.22545 1.22901 1.25032 1.26463 1.28832 1.31778 1.33728 1.34665 1.36187 1.38310 1.40068 1.40403 1.41959 1.42701 1.45421 1.45831 1.46891 1.47069 1.47283 1.47371 1.48037 1.49346 1.54426 1.54731 1.55966 1.56417 1.57886 1.58010 1.58621 1.59353 1.60095 1.60441 1.60961 1.62697 1.63773 1.65116 1.65864 1.67207 1.67961 1.68170 1.69377 1.69950 1.72781 1.75291 1.75821 1.77403 1.77755 1.78206 1.80283 1.80889 1.82011 1.82523 1.84963 1.86642 1.88166 1.90506 1.91836 1.92788 1.94469 1.97579 1.98319 1.98462 2.02924 2.05359 2.06419 2.09932 2.10213 2.12367 2.13324 2.14168 2.15161 2.15862 2.16836 2.18863 2.20468 2.22810 2.23963 2.26181 2.29834 2.31307 2.33027 2.33520 2.35535 2.37278 2.37321 2.37535 2.40471 2.40602 2.45659 2.45972 2.47241 2.47561 2.47599 2.48729 2.51010 2.52074 2.52423 2.52660 2.53659 2.55017 2.55320 2.56052 2.56838 2.57774 2.59973 2.60819 2.61826 2.62090 2.63463 2.64949 2.65948 2.70000 2.70881 2.70943 2.71127 2.71893 2.73183 2.73273 2.75433 2.75860 2.77316 2.77767 2.82284 2.84443 2.84645 2.86451 2.87823 2.88077 2.88729 2.89731 2.91393 2.93685 2.93761 2.94073 2.97188 2.98766 2.99844 3.00901 3.06868 3.16309 3.18267 3.25386 3.27302 3.30198 3.35826 3.36584 3.47663 3.55607 3.59848 3.61374 3.65319 3.65387 3.73092 3.77430 3.78803 3.79693 3.80493 3.80693 3.83253 3.84675 3.85235 3.85371 3.91942 3.92599 3.94319 3.95488 3.96855 4.11587 4.11613 4.30352 4.32066 4.33145 4.45671 4.47503 4.78543 4.80535 4.86311 4.88465 5.14351 5.25610 5.32774 9.78287 23.79398 23.81963 23.83427 23.86822 23.89869 23.96904 23.97390 23.97659 23.99328 25.82386 26.15920 26.63350 35.50258 35.62018 35.67750 35.72417 35.75311 215.77579 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl N N N N N C C C C C C C C C H H H H H H H H H H H H H H H H 0.375442 -0.240443 -0.236654 -0.300219 -0.072307 -0.070700 -0.058774 -0.054604 -0.521134 -0.452932 -0.457045 -0.520546 0.060409 0.061396 -0.422732 0.170825 0.171170 0.344872 0.343603 0.157606 0.156952 0.161738 0.153801 0.153782 0.156525 0.154007 0.156735 0.153541 0.156811 0.161484 0.157388 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl N N N N N C C C C C C C C C 0.375442 0.104429 0.106949 -0.300219 -0.072307 -0.070700 0.112051 0.116567 -0.044838 0.011177 0.007238 -0.044864 0.060409 0.061396 -0.422732 -0.00000 7.34916231e-02 -2.84347621e+00 -1.21897910e-01 2.53736384e+02 9.02663434e-02 2.47975557e+02 -9.57271961e-02 2.13042853e+00 1.51781672e+02 -7.7059 0.0026 0.0032 0.0033 5.9982 11.4337 30.9021 39.9425 56.5264 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.8891 39.8733 56.5189 60.8938 77.4330 144.2336 171.9912 174.0792 184.9443 223.6337 232.8140 233.2978 263.3642 273.3344 291.0640 349.1294 357.7229 405.6718 418.6826 461.1115 469.0656 497.7621 503.8478 505.0924 559.0551 671.5059 683.7912 708.8526 739.8725 814.7352 836.2842 866.0849 894.2613 943.0942 944.5344 958.7424 962.9311 970.0691 975.7080 1024.5012 1123.1831 1144.2909 1148.9169 1166.5268 1184.7344 1187.6643 1192.9313 1258.6443 1273.4026 1338.4496 1341.1956 1366.8175 1369.8863 1398.8624 1399.9067 1417.5800 1418.3964 1424.5855 1427.6939 1474.3550 1475.3827 1477.2370 1478.4208 1487.1473 1487.8544 1494.8135 1496.4770 1538.1279 1542.2627 1603.0232 1612.5992 3019.5190 3019.6690 3023.5606 3023.5941 3063.0987 3064.8371 3084.3633 3084.5002 3094.0573 3094.6147 3101.4763 3102.4363 3103.9279 3104.0498 3595.9418 3597.7273 2.6990 2.6480 4.0325 4.6031 3.3164 4.3414 8.0744 8.7724 6.1417 3.6819 1.0558 1.0261 1.1250 1.1918 3.5163 2.9633 2.9997 4.1668 2.9640 2.9121 3.0155 1.4793 1.3575 1.6395 3.7604 12.1635 8.1678 5.3136 10.6958 12.1490 3.1400 2.4284 3.6707 1.2425 1.2421 1.5048 1.4077 1.9059 6.1210 2.8096 4.2888 2.0540 2.2952 2.4758 2.3993 1.9135 2.0706 3.7886 3.0231 1.6187 1.4563 1.3988 1.3182 1.2689 1.2677 1.2608 1.2549 1.8964 1.9099 1.0567 1.0558 1.0458 1.0428 1.0728 1.0775 1.0609 1.0578 3.9539 3.0819 5.1676 5.5078 1.0368 1.0365 1.0374 1.0374 1.0864 1.0868 1.1015 1.1016 1.0996 1.0994 1.1018 1.1018 1.1021 1.1021 1.0776 1.0778 0.0015 0.0025 0.0076 0.0101 0.0117 0.0532 0.1407 0.1566 0.1238 0.1085 0.0337 0.0329 0.0460 0.0525 0.1755 0.2128 0.2262 0.4040 0.3061 0.3648 0.3909 0.2159 0.2030 0.2464 0.6925 3.2315 2.2501 1.5731 3.4497 4.7514 1.2939 1.0732 1.7295 0.6511 0.6529 0.8149 0.7691 1.0567 3.4333 1.7375 3.1877 1.5846 1.7851 1.9850 1.9842 1.5902 1.7361 3.5362 2.8882 1.7085 1.5434 1.5396 1.4575 1.4629 1.4638 1.4928 1.4874 2.2676 2.2936 1.3533 1.3541 1.3446 1.3429 1.3979 1.4054 1.3967 1.3957 5.5114 4.3190 7.8239 8.4388 5.5695 5.5687 5.5876 5.5876 6.0054 6.0146 6.1737 6.1750 6.2022 6.2031 6.2446 6.2483 6.2562 6.2563 8.2101 8.2195 0.0178 0.1183 1.0069 2.1089 0.6117 0.3312 0.7286 2.3653 8.9715 0.0681 0.1417 0.1706 0.2074 0.0296 13.3898 0.0334 8.5401 21.5291 1.9836 2.8322 1.4436 210.4770 49.0437 37.4721 6.9631 2.0891 2.0760 22.6540 0.9640 62.7150 67.4970 0.2294 44.2397 3.9833 3.5704 0.0038 0.7669 3.8468 27.2985 190.2501 12.5005 43.9136 31.1164 181.5382 69.6393 139.1145 3.8467 47.0513 80.7573 216.1629 13.0424 215.9999 44.2561 8.0313 32.1411 38.0268 22.5077 263.0684 42.2488 10.5973 2.4177 17.8982 6.7246 47.9594 36.7111 66.8793 45.7951 2585.6450 453.1596 738.5355 697.9710 33.9619 25.7279 22.8108 43.7356 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;1;2;3;4;5;6;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.9165,-.0014,-.005;-.4181,-2.312,.2074;-.4184,2.3111,.1871;-.4944,-.0005,.1806;1.5854,1.1871,.0953;1.5854,-1.1884,.1028;-1.8766,-2.4926,.2092;-1.8769,2.491,.1809;-2.1966,-3.8491,.8331;-2.4527,-2.3579,-1.2033;-2.4434,2.3642,-1.2363;-2.2025,3.8435,.8108;.2202,-1.1341,.1626;.2202,1.1329,.1536;2.1433,-.0008,.0747;-2.2936,-1.7022,.8371;-2.2969,1.6963,.8011;.1655,-3.1352,.137;.1648,3.1336,.1069;-1.7637,-4.6627,.2408;-1.8062,-3.917,1.8522;-3.2784,-3.9984,.8683;-2.2088,-1.383,-1.6313;-3.5419,-2.4577,-1.1782;-2.0502,-3.1372,-1.8585;-3.5327,2.4639,-1.2183;-2.0364,3.1471,-1.8844;-2.1965,1.3919,-1.6686;-1.8207,3.9049,1.8335;-3.2846,3.9926,.8376;-1.7645,4.6608,.2273; oldchk=/home/davidvar/Almacen/Triazines/Propazine/gaussian/octanol/CONF4/opt-b3 #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 Propazine/ 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 29 30 31 35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 449 A 434 A 434 685 449 61 61 1121.9011103654 31 31 31 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 -0.0274662010 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.916500 0.000000 4.916913 4.623077 0.000000 4.414782 2.312871 2.312834 0.000000 2.618507 4.033565 2.299370 2.396485 0.000000 2.618096 2.299401 4.033404 2.396356 2.375438 0.000000 6.309587 1.469638 5.020083 2.849806 5.053475 3.700988 0.000000 6.309487 5.019671 1.469511 2.849343 3.700646 5.052805 4.983593 0.000000 7.271625 2.432569 6.444102 4.258485 6.341172 4.681466 1.527038 6.381522 0.000000 6.896046 2.476264 5.279294 3.362650 5.528075 4.402268 1.531405 5.075363 2.536921 0.000000 6.896361 5.296498 2.475712 3.376081 4.403367 5.535775 5.098920 1.531427 6.553510 4.722292 0.000000 7.272588 6.437225 2.433118 4.253355 4.681489 6.337868 6.372860 1.527111 7.692599 6.525071 2.537036 0.000000 3.869516 1.340471 3.503930 1.340154 2.693674 1.367527 2.498838 4.187992 3.696196 3.241628 4.614096 5.573677 0.000000 3.869704 3.503967 1.340480 1.340193 1.367521 2.693486 4.188518 2.498522 5.578816 4.601283 3.246884 3.694333 2.267058 0.000000 1.774939 3.452545 3.452504 2.639855 1.312497 1.312440 4.731454 4.730969 5.849764 5.321001 5.324422 5.848594 2.233926 2.233838 0.000000 6.493622 2.070272 4.477193 2.562037 4.893353 3.981190 1.092150 4.264648 2.149046 2.149068 4.567003 5.546525 2.664059 3.850273 4.812770 0.000000 6.491381 4.466438 2.069632 2.552122 3.978623 4.886827 4.251332 1.092021 5.546426 4.525382 2.149067 2.149233 3.841210 2.659365 4.808664 3.398769 0.000000 4.889798 1.011504 5.477659 3.203643 4.549655 2.409815 2.142019 5.985529 2.563939 3.042297 6.239824 7.400184 2.001982 4.268492 3.706763 2.930991 5.463312 0.000000 4.890360 5.477605 1.011552 3.203551 2.409780 4.549424 5.985930 2.141760 7.406862 6.222955 3.032956 2.569750 4.268407 2.001954 3.706695 5.473801 2.933890 6.268826 0.000000 7.352040 2.708856 7.102560 4.832284 6.742228 4.827693 2.173351 7.154847 1.095564 2.805746 7.212625 8.536575 4.048885 6.126447 6.084935 3.066104 6.405945 2.462946 8.032435 0.000000 7.178441 2.684860 6.594467 4.455778 6.375021 4.691344 2.175651 6.622707 1.093445 3.490660 7.028406 7.840061 3.834813 5.700298 5.839117 2.484580 5.731934 2.727792 7.526082 1.776129 0.000000 8.276731 3.385591 6.960782 4.920013 7.151410 5.669075 2.160348 6.674476 1.092594 2.768489 6.753503 7.915549 4.576310 6.251515 6.782758 2.498618 5.779095 3.624961 7.956187 1.769014 1.772530 0.000000 6.486287 2.729518 4.489763 2.851863 4.897141 4.176176 2.174595 4.289733 3.486383 1.092327 3.775306 5.768874 3.029864 3.926281 4.874586 2.490411 3.925152 3.440066 5.390281 3.802546 4.326421 3.772608 0.000000 7.939552 3.420424 5.861785 4.143774 6.418309 5.435157 2.167806 5.395190 2.791266 1.094020 4.945775 6.741970 4.207515 5.368357 6.318835 2.488031 4.766902 3.991690 6.830332 3.168263 3.784920 2.575210 1.771269 0.000000 6.990642 2.759057 6.044017 4.051744 5.977762 4.567463 2.172752 5.988726 2.787937 1.094746 5.550423 7.475120 3.640311 5.238027 5.582083 3.063385 5.522410 2.981804 6.934812 2.610778 3.799549 3.112158 1.775903 1.774730 0.000000 7.939773 5.877303 3.420104 4.154698 5.436050 6.424885 5.417303 2.167984 6.771079 4.941344 1.094024 2.791020 5.379321 4.211609 6.321677 4.808012 2.488882 6.845676 3.984528 7.486495 7.288689 6.795626 4.089285 4.921745 5.829226 0.000000 6.991546 6.065942 2.758229 4.068058 4.569265 5.988503 6.017802 2.172842 7.507097 5.562576 1.094760 2.788625 5.254608 3.647223 5.587205 5.566727 3.063395 6.957068 2.968327 8.098380 7.994754 7.757434 4.540416 5.846200 6.284313 1.774597 0.000000 6.486646 4.516670 2.729441 2.873160 4.177991 4.908935 4.326319 2.175003 5.807398 3.787233 1.092407 3.486774 3.946402 3.037685 4.879760 3.982631 2.490417 5.415990 3.429545 6.363263 6.382176 6.054872 2.775152 4.107237 4.535377 1.771312 1.775651 0.000000 7.180114 6.577281 2.686449 4.443328 4.691354 6.366896 6.600631 2.175645 7.827251 6.988863 3.490674 1.093411 5.687544 3.830212 5.836137 5.714544 2.483981 7.508983 2.741933 8.714570 7.821890 8.094319 6.333802 7.246687 7.954460 3.784303 3.800460 4.326770 0.000000 8.277507 6.954251 3.386050 4.915450 5.669065 7.148326 6.665917 2.160499 7.916794 6.722097 2.767724 1.092623 6.246768 4.574776 6.781654 5.780402 2.499924 7.949760 3.629079 8.808179 8.110267 7.991058 6.012500 6.762800 7.721799 2.573985 3.111633 3.772121 1.772685 0.000000 7.352853 7.101645 2.708319 4.831519 4.827667 6.741693 7.154276 2.173265 8.542384 7.196047 2.806616 1.095598 6.125727 4.048505 6.084818 6.414079 3.066084 8.031849 2.463621 9.323574 8.730474 8.813906 6.338736 7.470409 8.077168 3.168985 2.612367 3.803539 1.776128 1.769055 0.000000 C9H16ClN5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.5827999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;1;2;3;4;5;6;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1074,4.0498,.1726;-2.3043,-.3347,-.1766;2.3172,-.2133,-.1788;.0085,-.3506,-.1636;1.1414,1.7558,-.0131;-1.2332,1.6931,-.0091;-2.4464,-1.7965,-.2273;2.5354,-1.6658,-.2233;-3.7977,-2.131,-.8552;-2.2886,-2.4166,1.164;2.4318,-2.2833,1.1743;3.8924,-1.9338,-.8705;-1.1434,.3327,-.1157;1.1229,.3924,-.1178;-.0605,2.2811,.0323;-1.6491,-2.1709,-.873;1.7486,-2.0853,-.8536;-3.1421,.2242,-.0823;3.1245,.3886,-.0827;-4.619,-1.7402,-.2445;-3.8817,-1.708,-1.86;-3.9187,-3.2145,-.9267;-1.318,-2.1616,1.5953;-2.3597,-3.5066,1.1022;-3.0743,-2.0574,1.8363;2.56,-3.3684,1.1186;3.2074,-1.878,1.8321;1.4558,-2.0771,1.6195;3.9378,-1.5159,-1.8799;4.0698,-3.01,-.9351;4.7013,-1.4945,-.2764; 0.4570651 0.4265748 0.2370888 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= 434 RedAO= T EigKep= 1.53D-05 NBF= 434 NBsUse= 434 1.00D-06 EigRej= -1.00D+00 NBFU= 434 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= 444 444 444 444 444 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1086.85951609028 -1086.85951609 1 1.082991637515e+03 -4.795175435624e+03 1.503458612025e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324208877 LenY= 11324006827 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. PT138.300S 2023-03-10T22:08:52.000 -101.55720 -14.34135 -14.34134 -14.31608 -14.31605 -14.30786 -10.30553 -10.29168 -10.29166 -10.21251 -10.21243 -10.15925 -10.15920 -10.15502 -10.15491 -9.47223 -7.23654 -7.22744 -7.22654 -1.04556 -0.97686 -0.95471 -0.89622 -0.88409 -0.83987 -0.78170 -0.78124 -0.69109 -0.68911 -0.66689 -0.66022 -0.61990 -0.58749 -0.57185 -0.55641 -0.50360 -0.48538 -0.47645 -0.46084 -0.45335 -0.44924 -0.44208 -0.41904 -0.41632 -0.39327 -0.38844 -0.38728 -0.38097 -0.37949 -0.37345 -0.37145 -0.35215 -0.34375 -0.34372 -0.34000 -0.32898 -0.30611 -0.28678 -0.27751 -0.25259 -0.24570 -0.02906 -0.01430 0.00133 0.00981 0.01658 0.01720 0.02428 0.03371 0.03689 0.04326 0.04653 0.05467 0.05794 0.05916 0.06691 0.07173 0.07467 0.07746 0.08174 0.08333 0.08716 0.09325 0.10251 0.10338 0.10716 0.10818 0.11619 0.11632 0.12404 0.12535 0.12906 0.13593 0.13768 0.14304 0.14555 0.15590 0.16008 0.16497 0.17111 0.17200 0.17741 0.18163 0.18940 0.19039 0.19168 0.19597 0.20003 0.20935 0.20963 0.21657 0.21742 0.22381 0.22683 0.22982 0.23616 0.23903 0.24346 0.24421 0.24789 0.25133 0.25679 0.25767 0.25984 0.26534 0.26809 0.26866 0.27320 0.27473 0.28220 0.28870 0.29642 0.30268 0.30295 0.31128 0.31599 0.31687 0.32319 0.32979 0.33979 0.34216 0.34980 0.35176 0.36146 0.36890 0.37289 0.37512 0.38771 0.39868 0.40879 0.40950 0.41491 0.43426 0.43683 0.43976 0.45400 0.46888 0.47971 0.48097 0.50127 0.50216 0.51653 0.52006 0.52791 0.53695 0.54131 0.56432 0.57203 0.57239 0.57856 0.58027 0.58424 0.61114 0.61261 0.61917 0.63749 0.63926 0.64428 0.64826 0.65574 0.65600 0.67194 0.68190 0.68667 0.69454 0.70550 0.71202 0.72081 0.72365 0.73159 0.74373 0.74446 0.76138 0.76709 0.77484 0.78276 0.78308 0.79686 0.81157 0.82642 0.84386 0.84774 0.84937 0.85790 0.86570 0.87232 0.87571 0.89182 0.89439 0.91000 0.91270 0.91670 0.93665 0.93684 0.94502 0.96295 0.96921 0.99042 0.99366 1.00755 1.01155 1.01230 1.02293 1.03288 1.06633 1.06958 1.10397 1.11840 1.13344 1.13376 1.14915 1.18248 1.18707 1.21131 1.22545 1.22901 1.25032 1.26463 1.28832 1.31778 1.33728 1.34665 1.36187 1.38310 1.40068 1.40403 1.41959 1.42701 1.45421 1.45831 1.46891 1.47069 1.47283 1.47371 1.48037 1.49346 1.54426 1.54731 1.55966 1.56417 1.57886 1.58010 1.58621 1.59353 1.60095 1.60441 1.60961 1.62697 1.63773 1.65116 1.65864 1.67207 1.67961 1.68170 1.69377 1.69950 1.72781 1.75291 1.75821 1.77403 1.77755 1.78206 1.80283 1.80889 1.82011 1.82523 1.84963 1.86642 1.88166 1.90506 1.91836 1.92788 1.94469 1.97579 1.98319 1.98462 2.02924 2.05359 2.06419 2.09932 2.10213 2.12367 2.13324 2.14168 2.15161 2.15862 2.16836 2.18863 2.20468 2.22810 2.23963 2.26181 2.29834 2.31307 2.33027 2.33520 2.35535 2.37278 2.37321 2.37535 2.40471 2.40602 2.45659 2.45972 2.47241 2.47561 2.47599 2.48729 2.51010 2.52074 2.52423 2.52660 2.53659 2.55017 2.55320 2.56052 2.56838 2.57774 2.59973 2.60819 2.61826 2.62090 2.63463 2.64949 2.65948 2.70000 2.70881 2.70943 2.71127 2.71893 2.73183 2.73273 2.75433 2.75860 2.77316 2.77767 2.82284 2.84443 2.84645 2.86451 2.87823 2.88077 2.88729 2.89731 2.91393 2.93685 2.93761 2.94073 2.97188 2.98766 2.99844 3.00901 3.06868 3.16309 3.18267 3.25386 3.27302 3.30198 3.35826 3.36584 3.47663 3.55607 3.59848 3.61374 3.65319 3.65387 3.73092 3.77430 3.78803 3.79693 3.80493 3.80693 3.83253 3.84675 3.85235 3.85371 3.91942 3.92599 3.94319 3.95488 3.96855 4.11587 4.11613 4.30352 4.32066 4.33145 4.45671 4.47503 4.78543 4.80535 4.86311 4.88465 5.14351 5.25610 5.32774 9.78287 23.79398 23.81963 23.83427 23.86822 23.89869 23.96904 23.97390 23.97659 23.99328 25.82386 26.15920 26.63350 35.50258 35.62018 35.67750 35.72417 35.75311 215.77579 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl N N N N N C C C C C C C C C H H H H H H H H H H H H H H H H 0.375442 -0.240443 -0.236654 -0.300219 -0.072308 -0.070699 -0.058774 -0.054604 -0.521134 -0.452932 -0.457046 -0.520546 0.060410 0.061396 -0.422732 0.170825 0.171171 0.344872 0.343603 0.157606 0.156952 0.161739 0.153801 0.153782 0.156525 0.154007 0.156736 0.153541 0.156811 0.161484 0.157388 -0.00000 0.1868 -7.2274 -0.3098 7.2364 -79.4766 -109.0761 -99.6165 0.7842 0.0314 0.6079 16.5798 -13.0197 -3.5601 0.7842 0.0314 0.6079 2.2382 -59.1180 -3.0063 -0.0229 -29.8539 -1.5329 -0.1180 2.1835 -5.0189 0.0873 -2736.3561 -2962.5506 -366.3672 6.1053 -0.2735 1.3339 14.7509 -0.2589 8.6806 -977.7701 -565.4497 -558.3079 9.1691 0.3197 0.0672 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2023-03-10T00:00:00.000 0 Wavefunction Propazine/ CONF4 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1086.8595161 RMSD=5.395e-09 Dipole=-2.8469282,-0.0012742,0.024651 Quadrupole=-9.6562046,12.3413977,-2.6851931,0.0009567,-0.6908309,-0.1083037 PG=C01 [X(C9H16Cl1N5)] 0 3.9164715442 -0.0014279712 -0.0050480964 0 -0.4180636401 -2.3119816271 0.207366901 0 -0.4184504281 2.311051029 0.1871064777 0 -0.4944071837 -0.0005262834 0.1805554636 0 1.5853779398 1.1870629963 0.0953130755 0 1.5853811402 -1.1883633847 0.1027878251 0 -1.8765646802 -2.4925563278 0.209192875 0 -1.8768939154 2.4909563598 0.1808702169 0 -2.1965912323 -3.8490942186 0.8330783157 0 -2.4527106453 -2.3579424108 -1.2032996421 0 -2.4433673105 2.3642255491 -1.2362809126 0 -2.2024950637 3.8434700614 0.8107576671 0 0.2202405829 -1.1340907087 0.1625967049 0 0.2201722662 1.1329490865 0.153601126 0 2.143323466 -0.0007575877 0.0746681828 0 -2.2936117758 -1.7022436363 0.8371019782 0 -2.2968811363 1.6963327775 0.8011076377 0 0.165515787 -3.1351608615 0.136995221 0 0.1648410258 3.1335930315 0.106904535 0 -1.7636865248 -4.6627442054 0.2407719254 0 -1.8061981692 -3.9170006381 1.8521978612 0 -3.2783591097 -3.9984123262 0.8683403433 0 -2.208755052 -1.3830194849 -1.6313069298 0 -3.5418873316 -2.4576590076 -1.178202558 0 -2.0501860086 -3.1371840133 -1.8584532294 0 -3.5326917776 2.4639136976 -1.2183288145 0 -2.0364093654 3.147060135 -1.8843963918 0 -2.1964643287 1.391854866 -1.6685855827 0 -1.8206680807 3.9048533715 1.8334934273 0 -3.2845612892 3.99258455 0.8376364296 0 -1.7645430531 4.6608199607 0.2272569317 Gaussian 16 10-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C9H16ClN5)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.5827999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;1;2;3;4;5;6;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.9165,-.0014,-.005;-.4181,-2.312,.2074;-.4184,2.3111,.1871;-.4944,-.0005,.1806;1.5854,1.1871,.0953;1.5854,-1.1884,.1028;-1.8766,-2.4926,.2092;-1.8769,2.491,.1809;-2.1966,-3.8491,.8331;-2.4527,-2.3579,-1.2033;-2.4434,2.3642,-1.2363;-2.2025,3.8435,.8108;.2202,-1.1341,.1626;.2202,1.1329,.1536;2.1433,-.0008,.0747;-2.2936,-1.7022,.8371;-2.2969,1.6963,.8011;.1655,-3.1352,.137;.1648,3.1336,.1069;-1.7637,-4.6627,.2408;-1.8062,-3.917,1.8522;-3.2784,-3.9984,.8683;-2.2088,-1.383,-1.6313;-3.5419,-2.4577,-1.1782;-2.0502,-3.1372,-1.8585;-3.5327,2.4639,-1.2183;-2.0364,3.1471,-1.8844;-2.1965,1.3919,-1.6686;-1.8207,3.9049,1.8335;-3.2846,3.9926,.8376;-1.7645,4.6608,.2273; oldchk=/home/davidvar/Almacen/Triazines/Propazine/gaussian/octanol/CONF4/opt-b3 #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 Propazine/ 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 29 30 31 35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 449 A 434 A 434 685 449 61 61 1121.9011103654 31 31 31 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 -0.0274662010 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.916500 0.000000 4.916913 4.623077 0.000000 4.414782 2.312871 2.312834 0.000000 2.618507 4.033565 2.299370 2.396485 0.000000 2.618096 2.299401 4.033404 2.396356 2.375438 0.000000 6.309587 1.469638 5.020083 2.849806 5.053475 3.700988 0.000000 6.309487 5.019671 1.469511 2.849343 3.700646 5.052805 4.983593 0.000000 7.271625 2.432569 6.444102 4.258485 6.341172 4.681466 1.527038 6.381522 0.000000 6.896046 2.476264 5.279294 3.362650 5.528075 4.402268 1.531405 5.075363 2.536921 0.000000 6.896361 5.296498 2.475712 3.376081 4.403367 5.535775 5.098920 1.531427 6.553510 4.722292 0.000000 7.272588 6.437225 2.433118 4.253355 4.681489 6.337868 6.372860 1.527111 7.692599 6.525071 2.537036 0.000000 3.869516 1.340471 3.503930 1.340154 2.693674 1.367527 2.498838 4.187992 3.696196 3.241628 4.614096 5.573677 0.000000 3.869704 3.503967 1.340480 1.340193 1.367521 2.693486 4.188518 2.498522 5.578816 4.601283 3.246884 3.694333 2.267058 0.000000 1.774939 3.452545 3.452504 2.639855 1.312497 1.312440 4.731454 4.730969 5.849764 5.321001 5.324422 5.848594 2.233926 2.233838 0.000000 6.493622 2.070272 4.477193 2.562037 4.893353 3.981190 1.092150 4.264648 2.149046 2.149068 4.567003 5.546525 2.664059 3.850273 4.812770 0.000000 6.491381 4.466438 2.069632 2.552122 3.978623 4.886827 4.251332 1.092021 5.546426 4.525382 2.149067 2.149233 3.841210 2.659365 4.808664 3.398769 0.000000 4.889798 1.011504 5.477659 3.203643 4.549655 2.409815 2.142019 5.985529 2.563939 3.042297 6.239824 7.400184 2.001982 4.268492 3.706763 2.930991 5.463312 0.000000 4.890360 5.477605 1.011552 3.203551 2.409780 4.549424 5.985930 2.141760 7.406862 6.222955 3.032956 2.569750 4.268407 2.001954 3.706695 5.473801 2.933890 6.268826 0.000000 7.352040 2.708856 7.102560 4.832284 6.742228 4.827693 2.173351 7.154847 1.095564 2.805746 7.212625 8.536575 4.048885 6.126447 6.084935 3.066104 6.405945 2.462946 8.032435 0.000000 7.178441 2.684860 6.594467 4.455778 6.375021 4.691344 2.175651 6.622707 1.093445 3.490660 7.028406 7.840061 3.834813 5.700298 5.839117 2.484580 5.731934 2.727792 7.526082 1.776129 0.000000 8.276731 3.385591 6.960782 4.920013 7.151410 5.669075 2.160348 6.674476 1.092594 2.768489 6.753503 7.915549 4.576310 6.251515 6.782758 2.498618 5.779095 3.624961 7.956187 1.769014 1.772530 0.000000 6.486287 2.729518 4.489763 2.851863 4.897141 4.176176 2.174595 4.289733 3.486383 1.092327 3.775306 5.768874 3.029864 3.926281 4.874586 2.490411 3.925152 3.440066 5.390281 3.802546 4.326421 3.772608 0.000000 7.939552 3.420424 5.861785 4.143774 6.418309 5.435157 2.167806 5.395190 2.791266 1.094020 4.945775 6.741970 4.207515 5.368357 6.318835 2.488031 4.766902 3.991690 6.830332 3.168263 3.784920 2.575210 1.771269 0.000000 6.990642 2.759057 6.044017 4.051744 5.977762 4.567463 2.172752 5.988726 2.787937 1.094746 5.550423 7.475120 3.640311 5.238027 5.582083 3.063385 5.522410 2.981804 6.934812 2.610778 3.799549 3.112158 1.775903 1.774730 0.000000 7.939773 5.877303 3.420104 4.154698 5.436050 6.424885 5.417303 2.167984 6.771079 4.941344 1.094024 2.791020 5.379321 4.211609 6.321677 4.808012 2.488882 6.845676 3.984528 7.486495 7.288689 6.795626 4.089285 4.921745 5.829226 0.000000 6.991546 6.065942 2.758229 4.068058 4.569265 5.988503 6.017802 2.172842 7.507097 5.562576 1.094760 2.788625 5.254608 3.647223 5.587205 5.566727 3.063395 6.957068 2.968327 8.098380 7.994754 7.757434 4.540416 5.846200 6.284313 1.774597 0.000000 6.486646 4.516670 2.729441 2.873160 4.177991 4.908935 4.326319 2.175003 5.807398 3.787233 1.092407 3.486774 3.946402 3.037685 4.879760 3.982631 2.490417 5.415990 3.429545 6.363263 6.382176 6.054872 2.775152 4.107237 4.535377 1.771312 1.775651 0.000000 7.180114 6.577281 2.686449 4.443328 4.691354 6.366896 6.600631 2.175645 7.827251 6.988863 3.490674 1.093411 5.687544 3.830212 5.836137 5.714544 2.483981 7.508983 2.741933 8.714570 7.821890 8.094319 6.333802 7.246687 7.954460 3.784303 3.800460 4.326770 0.000000 8.277507 6.954251 3.386050 4.915450 5.669065 7.148326 6.665917 2.160499 7.916794 6.722097 2.767724 1.092623 6.246768 4.574776 6.781654 5.780402 2.499924 7.949760 3.629079 8.808179 8.110267 7.991058 6.012500 6.762800 7.721799 2.573985 3.111633 3.772121 1.772685 0.000000 7.352853 7.101645 2.708319 4.831519 4.827667 6.741693 7.154276 2.173265 8.542384 7.196047 2.806616 1.095598 6.125727 4.048505 6.084818 6.414079 3.066084 8.031849 2.463621 9.323574 8.730474 8.813906 6.338736 7.470409 8.077168 3.168985 2.612367 3.803539 1.776128 1.769055 0.000000 C9H16ClN5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.5827999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;1;2;3;4;5;6;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1074,4.0498,.1726;-2.3043,-.3347,-.1766;2.3172,-.2133,-.1788;.0085,-.3506,-.1636;1.1414,1.7558,-.0131;-1.2332,1.6931,-.0091;-2.4464,-1.7965,-.2273;2.5354,-1.6658,-.2233;-3.7977,-2.131,-.8552;-2.2886,-2.4166,1.164;2.4318,-2.2833,1.1743;3.8924,-1.9338,-.8705;-1.1434,.3327,-.1157;1.1229,.3924,-.1178;-.0605,2.2811,.0323;-1.6491,-2.1709,-.873;1.7486,-2.0853,-.8536;-3.1421,.2242,-.0823;3.1245,.3886,-.0827;-4.619,-1.7402,-.2445;-3.8817,-1.708,-1.86;-3.9187,-3.2145,-.9267;-1.318,-2.1616,1.5953;-2.3597,-3.5066,1.1022;-3.0743,-2.0574,1.8363;2.56,-3.3684,1.1186;3.2074,-1.878,1.8321;1.4558,-2.0771,1.6195;3.9378,-1.5159,-1.8799;4.0698,-3.01,-.9351;4.7013,-1.4945,-.2764; 0.4570651 0.4265748 0.2370888 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= 434 RedAO= T EigKep= 1.53D-05 NBF= 434 NBsUse= 434 1.00D-06 EigRej= -1.00D+00 NBFU= 434 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= 444 444 444 444 444 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1086.85951609028 -1086.85951609 1 1.082991637515e+03 -4.795175435624e+03 1.503458612025e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324208877 LenY= 11324006827 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 5.0352 246.24 0.0610 0.000 60 63 -0.25019 61 62 0.65300 -1086.67447770 2 Singlet-A 5.3406 232.16 0.0012 0.000 59 62 -0.28099 60 62 0.61711 61 63 -0.19016 3 Singlet-A 5.4982 225.50 0.0103 0.000 59 62 0.64041 60 62 0.23912 61 63 -0.16490 4 Singlet-A 5.6070 221.12 0.0012 0.000 58 62 0.67842 59 63 -0.17943 5 Singlet-A 5.7559 215.40 0.2182 0.000 58 62 0.15695 59 63 0.52729 60 63 -0.40005 61 62 -0.13787 6 Singlet-A 5.7593 215.28 0.3423 0.000 60 62 0.23128 61 63 0.64180 7 Singlet-A 5.8986 210.19 0.4237 0.000 59 63 0.38177 60 63 0.45086 61 62 0.17711 61 64 0.31766 8 Singlet-A 5.9626 207.94 0.1411 0.000 59 63 -0.17873 60 63 -0.23207 61 64 0.60543 61 67 0.11925 9 Singlet-A 6.0567 204.71 0.0007 0.000 61 65 0.66900 61 67 0.16705 10 Singlet-A 6.1294 202.28 0.0054 0.000 60 64 0.66208 60 65 0.10202 61 66 0.18648 PT5819.600S 2023-03-10T22:21:02.000 -101.55720 -14.34135 -14.34134 -14.31608 -14.31605 -14.30786 -10.30553 -10.29168 -10.29166 -10.21251 -10.21243 -10.15925 -10.15920 -10.15502 -10.15491 -9.47223 -7.23654 -7.22744 -7.22654 -1.04556 -0.97686 -0.95471 -0.89622 -0.88409 -0.83987 -0.78170 -0.78124 -0.69109 -0.68911 -0.66689 -0.66022 -0.61990 -0.58749 -0.57185 -0.55641 -0.50360 -0.48538 -0.47645 -0.46084 -0.45335 -0.44924 -0.44208 -0.41904 -0.41632 -0.39327 -0.38844 -0.38728 -0.38097 -0.37949 -0.37345 -0.37145 -0.35215 -0.34375 -0.34372 -0.34000 -0.32898 -0.30611 -0.28678 -0.27751 -0.25259 -0.24570 -0.02906 -0.01430 0.00133 0.00981 0.01658 0.01720 0.02428 0.03371 0.03689 0.04326 0.04653 0.05467 0.05794 0.05916 0.06691 0.07173 0.07467 0.07746 0.08174 0.08333 0.08716 0.09325 0.10251 0.10338 0.10716 0.10818 0.11619 0.11632 0.12404 0.12535 0.12906 0.13593 0.13768 0.14304 0.14555 0.15590 0.16008 0.16497 0.17111 0.17200 0.17741 0.18163 0.18940 0.19039 0.19168 0.19597 0.20003 0.20935 0.20963 0.21657 0.21742 0.22381 0.22683 0.22982 0.23616 0.23903 0.24346 0.24421 0.24789 0.25133 0.25679 0.25767 0.25984 0.26534 0.26809 0.26866 0.27320 0.27473 0.28220 0.28870 0.29642 0.30268 0.30295 0.31128 0.31599 0.31687 0.32319 0.32979 0.33979 0.34216 0.34980 0.35176 0.36146 0.36890 0.37289 0.37512 0.38771 0.39868 0.40879 0.40950 0.41491 0.43426 0.43683 0.43976 0.45400 0.46888 0.47971 0.48097 0.50127 0.50216 0.51653 0.52006 0.52791 0.53695 0.54131 0.56432 0.57203 0.57239 0.57856 0.58027 0.58424 0.61114 0.61261 0.61917 0.63749 0.63926 0.64428 0.64826 0.65574 0.65600 0.67194 0.68190 0.68667 0.69454 0.70550 0.71202 0.72081 0.72365 0.73159 0.74373 0.74446 0.76138 0.76709 0.77484 0.78276 0.78308 0.79686 0.81157 0.82642 0.84386 0.84774 0.84937 0.85790 0.86570 0.87232 0.87571 0.89182 0.89439 0.91000 0.91270 0.91670 0.93665 0.93684 0.94502 0.96295 0.96921 0.99042 0.99366 1.00755 1.01155 1.01230 1.02293 1.03288 1.06633 1.06958 1.10397 1.11840 1.13344 1.13376 1.14915 1.18248 1.18707 1.21131 1.22545 1.22901 1.25032 1.26463 1.28832 1.31778 1.33728 1.34665 1.36187 1.38310 1.40068 1.40403 1.41959 1.42701 1.45421 1.45831 1.46891 1.47069 1.47283 1.47371 1.48037 1.49346 1.54426 1.54731 1.55966 1.56417 1.57886 1.58010 1.58621 1.59353 1.60095 1.60441 1.60961 1.62697 1.63773 1.65116 1.65864 1.67207 1.67961 1.68170 1.69377 1.69950 1.72781 1.75291 1.75821 1.77403 1.77755 1.78206 1.80283 1.80889 1.82011 1.82523 1.84963 1.86642 1.88166 1.90506 1.91836 1.92788 1.94469 1.97579 1.98319 1.98462 2.02924 2.05359 2.06419 2.09932 2.10213 2.12367 2.13324 2.14168 2.15161 2.15862 2.16836 2.18863 2.20468 2.22810 2.23963 2.26181 2.29834 2.31307 2.33027 2.33520 2.35535 2.37278 2.37321 2.37535 2.40471 2.40602 2.45659 2.45972 2.47241 2.47561 2.47599 2.48729 2.51010 2.52074 2.52423 2.52660 2.53659 2.55017 2.55320 2.56052 2.56838 2.57774 2.59973 2.60819 2.61826 2.62090 2.63463 2.64949 2.65948 2.70000 2.70881 2.70943 2.71127 2.71893 2.73183 2.73273 2.75433 2.75860 2.77316 2.77767 2.82284 2.84443 2.84645 2.86451 2.87823 2.88077 2.88729 2.89731 2.91393 2.93685 2.93761 2.94073 2.97188 2.98766 2.99844 3.00901 3.06868 3.16309 3.18267 3.25386 3.27302 3.30198 3.35826 3.36584 3.47663 3.55607 3.59848 3.61374 3.65319 3.65387 3.73092 3.77430 3.78803 3.79693 3.80493 3.80693 3.83253 3.84675 3.85235 3.85371 3.91942 3.92599 3.94319 3.95488 3.96855 4.11587 4.11613 4.30352 4.32066 4.33145 4.45671 4.47503 4.78543 4.80535 4.86311 4.88465 5.14351 5.25610 5.32774 9.78287 23.79398 23.81963 23.83427 23.86822 23.89869 23.96904 23.97390 23.97659 23.99328 25.82386 26.15920 26.63350 35.50258 35.62018 35.67750 35.72417 35.75311 215.77579 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl N N N N N C C C C C C C C C H H H H H H H H H H H H H H H H 0.375442 -0.240443 -0.236654 -0.300219 -0.072308 -0.070699 -0.058774 -0.054604 -0.521134 -0.452932 -0.457046 -0.520546 0.060410 0.061396 -0.422732 0.170825 0.171171 0.344872 0.343603 0.157606 0.156952 0.161739 0.153801 0.153782 0.156525 0.154007 0.156736 0.153541 0.156811 0.161484 0.157388 -0.00000 0.1868 -7.2274 -0.3098 7.2364 -79.4766 -109.0761 -99.6165 0.7842 0.0314 0.6079 16.5798 -13.0197 -3.5601 0.7842 0.0314 0.6079 2.2382 -59.1180 -3.0063 -0.0229 -29.8539 -1.5329 -0.1180 2.1835 -5.0189 0.0873 -2736.3561 -2962.5506 -366.3672 6.1053 -0.2735 1.3339 14.7509 -0.2589 8.6806 -977.7701 -565.4497 -558.3079 9.1691 0.3197 0.0672 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2023-03-10T00:00:00.000 0 Electronic spectrum Propazine/ CONF4 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1086.8595161 RMSD=5.395e-09 PG=C01 [X(C9H16Cl1N5)] 0 3.9164715442 -0.0014279712 -0.0050480964 0 -0.4180636401 -2.3119816271 0.207366901 0 -0.4184504281 2.311051029 0.1871064777 0 -0.4944071837 -0.0005262834 0.1805554636 0 1.5853779398 1.1870629963 0.0953130755 0 1.5853811402 -1.1883633847 0.1027878251 0 -1.8765646802 -2.4925563278 0.209192875 0 -1.8768939154 2.4909563598 0.1808702169 0 -2.1965912323 -3.8490942186 0.8330783157 0 -2.4527106453 -2.3579424108 -1.2032996421 0 -2.4433673105 2.3642255491 -1.2362809126 0 -2.2024950637 3.8434700614 0.8107576671 0 0.2202405829 -1.1340907087 0.1625967049 0 0.2201722662 1.1329490865 0.153601126 0 2.143323466 -0.0007575877 0.0746681828 0 -2.2936117758 -1.7022436363 0.8371019782 0 -2.2968811363 1.6963327775 0.8011076377 0 0.165515787 -3.1351608615 0.136995221 0 0.1648410258 3.1335930315 0.106904535 0 -1.7636865248 -4.6627442054 0.2407719254 0 -1.8061981692 -3.9170006381 1.8521978612 0 -3.2783591097 -3.9984123262 0.8683403433 0 -2.208755052 -1.3830194849 -1.6313069298 0 -3.5418873316 -2.4576590076 -1.178202558 0 -2.0501860086 -3.1371840133 -1.8584532294 0 -3.5326917776 2.4639136976 -1.2183288145 0 -2.0364093654 3.147060135 -1.8843963918 0 -2.1964643287 1.391854866 -1.6685855827 0 -1.8206680807 3.9048533715 1.8334934273 0 -3.2845612892 3.99258455 0.8376364296 0 -1.7645430531 4.6608199607 0.2272569317 Gaussian 16 10-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C9H16ClN5)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.5827999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;1;2;3;4;5;6;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.9165,-.0014,-.005;-.4181,-2.312,.2074;-.4184,2.3111,.1871;-.4944,-.0005,.1806;1.5854,1.1871,.0953;1.5854,-1.1884,.1028;-1.8766,-2.4926,.2092;-1.8769,2.491,.1809;-2.1966,-3.8491,.8331;-2.4527,-2.3579,-1.2033;-2.4434,2.3642,-1.2363;-2.2025,3.8435,.8108;.2202,-1.1341,.1626;.2202,1.1329,.1536;2.1433,-.0008,.0747;-2.2936,-1.7022,.8371;-2.2969,1.6963,.8011;.1655,-3.1352,.137;.1648,3.1336,.1069;-1.7637,-4.6627,.2408;-1.8062,-3.917,1.8522;-3.2784,-3.9984,.8683;-2.2088,-1.383,-1.6313;-3.5419,-2.4577,-1.1782;-2.0502,-3.1372,-1.8585;-3.5327,2.4639,-1.2183;-2.0364,3.1471,-1.8844;-2.1965,1.3919,-1.6686;-1.8207,3.9049,1.8335;-3.2846,3.9926,.8376;-1.7645,4.6608,.2273; oldchk=/home/davidvar/Almacen/Triazines/Propazine/gaussian/octanol/CONF4/opt-b3 #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 Propazine/ 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 29 30 31 35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 827 A 737 A 737 1063 827 61 61 1121.9011103654 31 31 31 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 -0.0274662010 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.916500 0.000000 4.916913 4.623077 0.000000 4.414782 2.312871 2.312834 0.000000 2.618507 4.033565 2.299370 2.396485 0.000000 2.618096 2.299401 4.033404 2.396356 2.375438 0.000000 6.309587 1.469638 5.020083 2.849806 5.053475 3.700988 0.000000 6.309487 5.019671 1.469511 2.849343 3.700646 5.052805 4.983593 0.000000 7.271625 2.432569 6.444102 4.258485 6.341172 4.681466 1.527038 6.381522 0.000000 6.896046 2.476264 5.279294 3.362650 5.528075 4.402268 1.531405 5.075363 2.536921 0.000000 6.896361 5.296498 2.475712 3.376081 4.403367 5.535775 5.098920 1.531427 6.553510 4.722292 0.000000 7.272588 6.437225 2.433118 4.253355 4.681489 6.337868 6.372860 1.527111 7.692599 6.525071 2.537036 0.000000 3.869516 1.340471 3.503930 1.340154 2.693674 1.367527 2.498838 4.187992 3.696196 3.241628 4.614096 5.573677 0.000000 3.869704 3.503967 1.340480 1.340193 1.367521 2.693486 4.188518 2.498522 5.578816 4.601283 3.246884 3.694333 2.267058 0.000000 1.774939 3.452545 3.452504 2.639855 1.312497 1.312440 4.731454 4.730969 5.849764 5.321001 5.324422 5.848594 2.233926 2.233838 0.000000 6.493622 2.070272 4.477193 2.562037 4.893353 3.981190 1.092150 4.264648 2.149046 2.149068 4.567003 5.546525 2.664059 3.850273 4.812770 0.000000 6.491381 4.466438 2.069632 2.552122 3.978623 4.886827 4.251332 1.092021 5.546426 4.525382 2.149067 2.149233 3.841210 2.659365 4.808664 3.398769 0.000000 4.889798 1.011504 5.477659 3.203643 4.549655 2.409815 2.142019 5.985529 2.563939 3.042297 6.239824 7.400184 2.001982 4.268492 3.706763 2.930991 5.463312 0.000000 4.890360 5.477605 1.011552 3.203551 2.409780 4.549424 5.985930 2.141760 7.406862 6.222955 3.032956 2.569750 4.268407 2.001954 3.706695 5.473801 2.933890 6.268826 0.000000 7.352040 2.708856 7.102560 4.832284 6.742228 4.827693 2.173351 7.154847 1.095564 2.805746 7.212625 8.536575 4.048885 6.126447 6.084935 3.066104 6.405945 2.462946 8.032435 0.000000 7.178441 2.684860 6.594467 4.455778 6.375021 4.691344 2.175651 6.622707 1.093445 3.490660 7.028406 7.840061 3.834813 5.700298 5.839117 2.484580 5.731934 2.727792 7.526082 1.776129 0.000000 8.276731 3.385591 6.960782 4.920013 7.151410 5.669075 2.160348 6.674476 1.092594 2.768489 6.753503 7.915549 4.576310 6.251515 6.782758 2.498618 5.779095 3.624961 7.956187 1.769014 1.772530 0.000000 6.486287 2.729518 4.489763 2.851863 4.897141 4.176176 2.174595 4.289733 3.486383 1.092327 3.775306 5.768874 3.029864 3.926281 4.874586 2.490411 3.925152 3.440066 5.390281 3.802546 4.326421 3.772608 0.000000 7.939552 3.420424 5.861785 4.143774 6.418309 5.435157 2.167806 5.395190 2.791266 1.094020 4.945775 6.741970 4.207515 5.368357 6.318835 2.488031 4.766902 3.991690 6.830332 3.168263 3.784920 2.575210 1.771269 0.000000 6.990642 2.759057 6.044017 4.051744 5.977762 4.567463 2.172752 5.988726 2.787937 1.094746 5.550423 7.475120 3.640311 5.238027 5.582083 3.063385 5.522410 2.981804 6.934812 2.610778 3.799549 3.112158 1.775903 1.774730 0.000000 7.939773 5.877303 3.420104 4.154698 5.436050 6.424885 5.417303 2.167984 6.771079 4.941344 1.094024 2.791020 5.379321 4.211609 6.321677 4.808012 2.488882 6.845676 3.984528 7.486495 7.288689 6.795626 4.089285 4.921745 5.829226 0.000000 6.991546 6.065942 2.758229 4.068058 4.569265 5.988503 6.017802 2.172842 7.507097 5.562576 1.094760 2.788625 5.254608 3.647223 5.587205 5.566727 3.063395 6.957068 2.968327 8.098380 7.994754 7.757434 4.540416 5.846200 6.284313 1.774597 0.000000 6.486646 4.516670 2.729441 2.873160 4.177991 4.908935 4.326319 2.175003 5.807398 3.787233 1.092407 3.486774 3.946402 3.037685 4.879760 3.982631 2.490417 5.415990 3.429545 6.363263 6.382176 6.054872 2.775152 4.107237 4.535377 1.771312 1.775651 0.000000 7.180114 6.577281 2.686449 4.443328 4.691354 6.366896 6.600631 2.175645 7.827251 6.988863 3.490674 1.093411 5.687544 3.830212 5.836137 5.714544 2.483981 7.508983 2.741933 8.714570 7.821890 8.094319 6.333802 7.246687 7.954460 3.784303 3.800460 4.326770 0.000000 8.277507 6.954251 3.386050 4.915450 5.669065 7.148326 6.665917 2.160499 7.916794 6.722097 2.767724 1.092623 6.246768 4.574776 6.781654 5.780402 2.499924 7.949760 3.629079 8.808179 8.110267 7.991058 6.012500 6.762800 7.721799 2.573985 3.111633 3.772121 1.772685 0.000000 7.352853 7.101645 2.708319 4.831519 4.827667 6.741693 7.154276 2.173265 8.542384 7.196047 2.806616 1.095598 6.125727 4.048505 6.084818 6.414079 3.066084 8.031849 2.463621 9.323574 8.730474 8.813906 6.338736 7.470409 8.077168 3.168985 2.612367 3.803539 1.776128 1.769055 0.000000 C9H16ClN5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.5827999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;1;2;3;4;5;6;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1074,4.0498,.1726;-2.3043,-.3347,-.1766;2.3172,-.2133,-.1788;.0085,-.3506,-.1636;1.1414,1.7558,-.0131;-1.2332,1.6931,-.0091;-2.4464,-1.7965,-.2273;2.5354,-1.6658,-.2233;-3.7977,-2.131,-.8552;-2.2886,-2.4166,1.164;2.4318,-2.2833,1.1743;3.8924,-1.9338,-.8705;-1.1434,.3327,-.1157;1.1229,.3924,-.1178;-.0605,2.2811,.0323;-1.6491,-2.1709,-.873;1.7486,-2.0853,-.8536;-3.1421,.2242,-.0823;3.1245,.3886,-.0827;-4.619,-1.7402,-.2445;-3.8817,-1.708,-1.86;-3.9187,-3.2145,-.9267;-1.318,-2.1616,1.5953;-2.3597,-3.5066,1.1022;-3.0743,-2.0574,1.8363;2.56,-3.3684,1.1186;3.2074,-1.878,1.8321;1.4558,-2.0771,1.6195;3.9378,-1.5159,-1.8799;4.0698,-3.01,-.9351;4.7013,-1.4945,-.2764; 0.4570651 0.4265748 0.2370888 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= 737 RedAO= T EigKep= 8.61D-06 NBF= 737 NBsUse= 737 1.00D-06 EigRej= -1.00D+00 NBFU= 737 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= 814 814 814 814 814 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1086.86397023462 -1086.90641155134 -0.042441316720 -1086.90630128953 0.000110261807 -1086.90670912791 -0.000407838377 -1086.90671906009 -0.000009932180 -1086.90672174683 -0.000002686736 -1086.90672194774 -0.000000200919 -1086.90672195957 -0.000000011828 -1086.90672196187 -0.000000002297 -1086.90672196185 0.000000000023 -1086.90672196 10 1.082816219932e+03 -4.795314809995e+03 1.503726198107e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323238565 LenY= 11322553809 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. PT4412.800S 2023-03-10T22:30:15.000 -101.55570 -14.33974 -14.33973 -14.31357 -14.31355 -14.30552 -10.30229 -10.28834 -10.28832 -10.21101 -10.21093 -10.15798 -10.15793 -10.15375 -10.15364 -9.47080 -7.23435 -7.22637 -7.22554 -1.04093 -0.97388 -0.95120 -0.89288 -0.88050 -0.83701 -0.78027 -0.77966 -0.69029 -0.68854 -0.66426 -0.65761 -0.61780 -0.58587 -0.56956 -0.55363 -0.50104 -0.48402 -0.47492 -0.45925 -0.45209 -0.44858 -0.44038 -0.41830 -0.41556 -0.39200 -0.38809 -0.38666 -0.38029 -0.37871 -0.37266 -0.37075 -0.35173 -0.34334 -0.34318 -0.33946 -0.32843 -0.30527 -0.28535 -0.27589 -0.25211 -0.24498 -0.02898 -0.01300 0.00052 0.00798 0.01550 0.01572 0.02335 0.03222 0.03599 0.04207 0.04445 0.05394 0.05657 0.05733 0.06532 0.06999 0.07254 0.07622 0.08047 0.08098 0.08545 0.09148 0.10043 0.10140 0.10584 0.10602 0.11355 0.11380 0.12181 0.12293 0.12631 0.13393 0.13453 0.14023 0.14208 0.15135 0.15589 0.16138 0.16555 0.16725 0.17459 0.17600 0.18416 0.18438 0.18763 0.19038 0.19314 0.19662 0.20253 0.21136 0.21249 0.21511 0.21965 0.22236 0.22707 0.22896 0.23198 0.23810 0.23852 0.24354 0.24636 0.24850 0.24870 0.25277 0.25532 0.26196 0.26306 0.26681 0.27198 0.27715 0.28759 0.29066 0.29214 0.29582 0.29714 0.30087 0.31163 0.31346 0.32014 0.32430 0.32910 0.33325 0.33540 0.33700 0.33732 0.34512 0.34902 0.35002 0.35179 0.36114 0.36695 0.37199 0.37321 0.37699 0.38175 0.39130 0.39881 0.40034 0.40323 0.40936 0.41206 0.42555 0.42783 0.43187 0.44335 0.44947 0.44955 0.46102 0.46402 0.46636 0.47152 0.48009 0.49633 0.50253 0.50838 0.51245 0.51648 0.52444 0.53157 0.53191 0.53739 0.54293 0.55320 0.55436 0.55776 0.56717 0.57293 0.59014 0.59358 0.59679 0.60145 0.60525 0.60862 0.61558 0.62492 0.62642 0.62822 0.63417 0.64199 0.64542 0.64617 0.65924 0.65989 0.66063 0.67017 0.67466 0.68192 0.68724 0.69149 0.69526 0.69756 0.69969 0.70054 0.70613 0.71248 0.71656 0.72072 0.72124 0.72663 0.73692 0.74797 0.74907 0.76181 0.76821 0.76853 0.77002 0.77473 0.78172 0.78875 0.79816 0.80541 0.81105 0.81597 0.81740 0.82224 0.82956 0.83212 0.85168 0.85370 0.86185 0.86767 0.89114 0.89171 0.89926 0.90258 0.91122 0.91440 0.92729 0.93698 0.95198 0.96543 0.96682 0.97348 0.98123 0.98585 0.99268 1.00859 1.01435 1.02069 1.02231 1.02271 1.02985 1.05135 1.05493 1.06883 1.08111 1.08309 1.09089 1.10078 1.10532 1.11490 1.11805 1.12106 1.12770 1.13431 1.13727 1.14134 1.14222 1.15314 1.15392 1.15417 1.16263 1.17189 1.17730 1.18030 1.18664 1.19175 1.19239 1.20480 1.20519 1.21228 1.23315 1.23346 1.24737 1.25193 1.26124 1.26208 1.27164 1.28506 1.29259 1.29759 1.30568 1.31768 1.32163 1.32538 1.32935 1.34172 1.34197 1.34724 1.35905 1.36511 1.37783 1.37979 1.39306 1.40558 1.41511 1.41636 1.43138 1.43302 1.43406 1.44728 1.44907 1.45904 1.46020 1.47886 1.48981 1.49518 1.49564 1.50134 1.50440 1.51231 1.52066 1.52122 1.53098 1.53377 1.54039 1.55949 1.56786 1.58143 1.58361 1.59892 1.60752 1.62106 1.65037 1.65496 1.66441 1.67543 1.68715 1.70782 1.71541 1.72664 1.73439 1.73685 1.75621 1.77103 1.78862 1.78945 1.81129 1.81918 1.82401 1.84046 1.85897 1.87304 1.87581 1.90056 1.90381 1.92377 1.93114 1.94831 1.95275 1.96806 1.96879 1.97947 1.99516 2.00764 2.01540 2.02850 2.02942 2.03577 2.05187 2.05382 2.07338 2.09741 2.09927 2.11434 2.12260 2.12537 2.12966 2.13398 2.14096 2.17736 2.17922 2.18405 2.19547 2.20340 2.22636 2.23580 2.23947 2.24579 2.27896 2.27948 2.28819 2.30330 2.32378 2.32713 2.34574 2.36370 2.36758 2.37615 2.41157 2.42380 2.44240 2.45568 2.49105 2.49389 2.50469 2.50996 2.56204 2.56716 2.60473 2.61213 2.62959 2.64470 2.67654 2.69251 2.71411 2.71754 2.73509 2.73958 2.74652 2.77021 2.78607 2.78721 2.79823 2.81665 2.83201 2.83584 2.83899 2.84099 2.87204 2.87884 2.90474 2.90864 2.91776 2.92852 2.93153 2.93682 2.94850 2.96139 2.96891 2.98179 2.98702 3.00769 3.01481 3.02146 3.02339 3.05790 3.05914 3.07269 3.07527 3.08429 3.08721 3.12590 3.12707 3.14773 3.15395 3.16037 3.16352 3.17876 3.18910 3.20741 3.22162 3.22276 3.25334 3.25711 3.25825 3.26309 3.26585 3.27908 3.29764 3.30926 3.31704 3.31815 3.32981 3.33258 3.34687 3.35815 3.37119 3.37265 3.40211 3.40908 3.41180 3.41937 3.43299 3.46570 3.47188 3.48404 3.51012 3.52655 3.54233 3.55936 3.57258 3.58891 3.61517 3.62218 3.62664 3.65303 3.65799 3.67400 3.68524 3.68589 3.71804 3.72604 3.75030 3.76413 3.78568 3.80543 3.80956 3.81218 3.81560 3.86738 3.87043 3.89019 3.90158 3.92551 3.92921 3.93996 3.95618 3.98556 3.99853 4.01427 4.02168 4.04400 4.05796 4.08021 4.10267 4.12112 4.13003 4.14927 4.18276 4.18422 4.18721 4.20232 4.20512 4.21890 4.23628 4.23691 4.24396 4.26161 4.27118 4.28154 4.29281 4.30398 4.30518 4.32136 4.32830 4.33212 4.33514 4.33983 4.35344 4.35500 4.36803 4.39564 4.39613 4.40054 4.41507 4.44340 4.45522 4.47231 4.48374 4.48751 4.51345 4.52721 4.53608 4.54099 4.54268 4.55178 4.56346 4.56672 4.57838 4.58130 4.59404 4.59585 4.60705 4.61621 4.62871 4.63352 4.63970 4.66830 4.70709 4.72366 4.73493 4.74568 4.75881 4.76506 4.79359 4.80580 4.82989 4.84685 4.86156 4.90019 4.93661 4.95340 4.95850 4.98443 4.99938 5.00033 5.07461 5.14881 5.14939 5.17685 5.20930 5.21946 5.23644 5.25967 5.27116 5.27336 5.31672 5.36365 5.41293 5.48715 5.49644 5.50640 5.51555 5.54698 5.65549 5.75793 5.77478 5.78371 5.78438 5.79620 5.79816 5.81299 5.81771 5.81869 5.82637 5.83042 5.97094 6.02971 6.06899 6.14146 6.24021 6.29039 6.31303 6.58470 6.61266 7.12295 7.16069 7.18103 7.18203 7.23914 7.25131 7.29082 7.29547 7.30116 7.31085 7.32623 7.33156 7.36067 7.39176 7.41328 7.45335 7.49150 7.49608 7.54518 7.55475 7.58523 7.63206 7.68995 7.69696 7.77808 7.77900 7.87345 7.88514 7.89679 7.90356 7.99064 7.99436 8.04471 8.08997 8.10891 8.14708 8.15773 8.15905 8.25454 8.27462 8.37635 8.38314 8.47505 8.48757 8.56903 8.57278 10.04168 10.36773 10.37160 10.38638 10.41926 10.44845 10.49788 10.56482 10.59601 10.60134 10.61613 10.72199 10.72329 10.77893 10.85662 10.86954 10.89319 11.05814 11.11407 11.20198 11.30357 11.36972 11.39510 11.50444 11.56135 11.78202 24.26827 24.26927 24.40814 24.41191 24.52805 24.53000 25.04911 25.20346 25.24367 25.94481 26.73868 28.13671 36.18267 36.19933 36.29787 36.30984 36.43020 216.07862 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl N N N N N C C C C C C C C C H H H H H H H H H H H H H H H H -0.610416 -0.767225 -0.767741 -1.055260 -0.902782 -0.902164 0.058702 0.059580 -0.320520 -0.465699 -0.466640 -0.316626 1.477576 1.475935 0.706308 0.154219 0.154401 0.267737 0.266958 0.166460 0.146008 0.162219 0.174981 0.167063 0.161054 0.167239 0.161166 0.173404 0.145739 0.162178 0.166145 -0.00000 0.1843 -7.1285 -0.3323 7.1386 -79.2538 -108.5389 -99.3142 0.7768 0.0289 0.6733 16.4485 -12.8366 -3.6119 0.7768 0.0289 0.6733 2.1651 -55.5724 -3.1063 -0.0664 -28.9251 -1.5514 -0.1251 2.4257 -5.0507 0.0868 -2734.9619 -2951.8714 -365.6997 6.0846 -0.2672 1.1207 15.3663 -0.2653 9.1017 -976.9193 -564.3182 -556.7639 9.0109 0.2931 0.0582 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2023-03-10T00:00:00.000 0 Single Point Propazine/ CONF4octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1086.906722 RMSD=7.064e-09 Dipole=-2.8083327,-0.0011615,0.0348123 Quadrupole=-9.516847,12.2437004,-2.7268534,0.001379,-0.7334166,-0.1073966 PG=C01 [X(C9H16Cl1N5)] 0 3.9164715442 -0.0014279712 -0.0050480964 0 -0.4180636401 -2.3119816271 0.207366901 0 -0.4184504281 2.311051029 0.1871064777 0 -0.4944071837 -0.0005262834 0.1805554636 0 1.5853779398 1.1870629963 0.0953130755 0 1.5853811402 -1.1883633847 0.1027878251 0 -1.8765646802 -2.4925563278 0.209192875 0 -1.8768939154 2.4909563598 0.1808702169 0 -2.1965912323 -3.8490942186 0.8330783157 0 -2.4527106453 -2.3579424108 -1.2032996421 0 -2.4433673105 2.3642255491 -1.2362809126 0 -2.2024950637 3.8434700614 0.8107576671 0 0.2202405829 -1.1340907087 0.1625967049 0 0.2201722662 1.1329490865 0.153601126 0 2.143323466 -0.0007575877 0.0746681828 0 -2.2936117758 -1.7022436363 0.8371019782 0 -2.2968811363 1.6963327775 0.8011076377 0 0.165515787 -3.1351608615 0.136995221 0 0.1648410258 3.1335930315 0.106904535 0 -1.7636865248 -4.6627442054 0.2407719254 0 -1.8061981692 -3.9170006381 1.8521978612 0 -3.2783591097 -3.9984123262 0.8683403433 0 -2.208755052 -1.3830194849 -1.6313069298 0 -3.5418873316 -2.4576590076 -1.178202558 0 -2.0501860086 -3.1371840133 -1.8584532294 0 -3.5326917776 2.4639136976 -1.2183288145 0 -2.0364093654 3.147060135 -1.8843963918 0 -2.1964643287 1.391854866 -1.6685855827 0 -1.8206680807 3.9048533715 1.8334934273 0 -3.2845612892 3.99258455 0.8376364296 0 -1.7645430531 4.6608199607 0.2272569317