Gaussian 16 GINC-GARGANTILLA DAVIDVAR Optimization Simazine/ CONF3 water EM64L-G16RevC.01 12-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 53 53 366 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(C7H12ClN5)] C1[X(C7H12ClN5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 189.56139999999994 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;1;2;3;4;5;6;14;15;16;17;18;19;20;21;22;23;24;25/rA:25nCl0N0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.5465,.0169,-.278;-.6866,2.2854,.4493;-.6757,-2.3,.3558;-.7534,-.0072,.384;1.2857,-1.1757,.0558;1.2798,1.1835,.1027;-2.124,2.4365,.5319;-2.1115,-2.4619,.4451;-.0556,1.1208,.3047;-.0502,-1.1277,.2597;-2.8239,2.365,-.8147;-2.8237,-2.3541,-.8926;1.835,.0069,-.0054;-2.5231,1.6823,1.2081;-2.3131,3.4032,.9962;-2.2918,-3.4427,.8825;-2.5087,-1.7298,1.1463;-.1315,3.1137,.303;-.1164,-3.1196,.1795;-2.6779,1.3962,-1.2928;-3.896,2.5155,-.685;-2.4584,3.1378,-1.4914;-3.893,-2.5198,-.7588;-2.6913,-1.3687,-1.34;-2.4565,-3.101,-1.597; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/davidvar/opt-b3lyp-pople.com-4923094/Gau-8966.inp" -scrdir="/temporal/davidvar/opt-b3lyp-pople.com-4923094/" chk=/home/davidvar/Almacen/Triazines/Simazine/gaussian/water/CONF3/opt-b3lyp-po #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Simazine/ CONF3 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 11 11 11 12 12 12 13 7 9 18 8 10 19 9 10 10 13 9 13 11 14 15 12 16 17 20 21 22 23 24 25 1.7331 1.4477 1.3324 1.0078 1.4476 1.3323 1.0078 1.3288 1.3287 1.3522 1.3054 1.352 1.3054 1.5193 1.0887 1.0889 1.5193 1.089 1.0887 1.0901 1.0903 1.0903 1.0903 1.0902 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 7 7 9 8 8 10 9 10 9 2 2 2 11 11 14 3 3 3 12 12 16 2 2 4 3 3 4 7 7 7 20 20 21 8 8 8 23 23 24 1 1 5 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 9 18 18 10 19 19 10 13 13 11 14 15 14 15 15 12 16 17 16 17 17 4 6 6 4 5 5 20 21 22 21 22 22 23 24 25 24 25 25 5 6 6 124.5884 117.9884 116.2199 124.6468 118.0544 116.2608 115.6132 112.9905 112.9911 113.7009 109.0867 106.8241 110.4254 109.8644 106.6437 113.7438 106.8456 109.0549 109.8723 110.3787 106.6498 119.1283 116.3216 124.5431 119.1319 116.3258 124.5363 111.6439 109.9409 111.2388 107.8503 108.233 107.7911 109.9316 111.6273 111.244 107.8651 107.7818 108.2491 115.3445 115.3305 129.3241 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 9 9 9 18 18 18 7 7 18 18 10 10 10 19 19 19 8 8 19 19 10 10 9 9 13 13 10 10 13 13 9 9 2 2 2 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 10 10 10 10 9 9 10 10 10 10 13 13 9 9 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 14 15 11 14 15 4 6 4 6 12 16 17 12 16 17 4 5 4 5 2 6 3 5 3 4 1 6 2 4 1 5 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 -78.7236 45.0011 159.9154 88.2381 -148.0371 -33.1228 -7.7665 173.1483 -174.9362 5.9786 79.6919 -158.8953 -43.9784 -88.1921 33.2206 148.1376 7.0393 -173.8106 175.1192 -5.7307 -178.5367 0.4678 178.6277 -0.4476 -178.909 0.1898 -179.5404 0.0918 178.8028 -0.227 179.5577 -0.0746 62.041 -178.3037 -58.9811 -60.9534 58.7019 178.0245 -178.3093 -58.654 60.6686 178.0162 -62.3267 58.708 58.3048 177.9618 -61.0034 -59.0355 60.6216 -178.3436 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 379 A 366 A 581 379 907.1401658515 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 366 RedAO= T EigKep= 2.13D-05 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Berny optimization. local minimum Step number 11 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00435 0.00511 0.00555 0.01063 0.01765 0.02241 0.02476 0.02539 0.02586 0.02859 0.03588 0.04234 0.04273 0.05082 0.05259 0.05455 0.05638 0.05646 0.05774 0.05775 0.07332 0.09724 0.09734 0.12973 0.13011 0.15289 0.15685 0.15806 0.15998 0.16000 0.16000 0.16006 0.16062 0.20699 0.21979 0.22038 0.22090 0.22626 0.24997 0.24999 0.25000 0.25045 0.26269 0.30434 0.30752 0.34760 0.34772 0.34775 0.34784 0.34794 0.34850 0.34889 0.34934 0.34959 0.35744 0.37518 0.38366 0.38559 0.46344 0.46478 0.50865 0.54919 0.56599 0.58937 0.59141 0.60660 0.65195 0.68148 -7.18470946e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 3.34887 2.76604 2.53590 1.90920 2.76604 2.53589 1.90919 2.53073 2.53073 2.58603 2.48137 2.58603 2.48136 2.88587 2.06050 2.06131 2.88587 2.06131 2.06050 2.06452 2.06694 2.06634 2.06694 2.06452 2.06634 2.17128 2.06087 2.02163 2.17130 2.06091 2.02166 2.01764 1.96833 1.96833 1.97793 1.89454 1.85882 1.92777 1.92617 1.87456 1.97794 1.85881 1.89456 1.92615 1.92777 1.87456 2.08119 2.02842 2.17349 2.08118 2.02842 2.17349 1.93577 1.91652 1.93469 1.89025 1.89544 1.88997 1.91651 1.93578 1.93469 1.89025 1.88997 1.89544 2.00907 2.00907 2.26503 -1.31695 0.83154 2.84513 1.55516 -2.57953 -0.56594 -0.15583 2.99916 -3.03340 0.12159 1.31691 -2.84520 -0.83161 -1.55560 0.56548 2.57907 0.15593 -2.99947 3.03388 -0.12152 -3.13679 -0.00979 3.13646 0.00990 -3.12907 -0.00210 3.13963 -0.00761 3.12929 0.00189 -3.13954 0.00771 1.06407 -3.13053 -1.04297 -1.06600 1.02259 3.11015 -3.13623 -1.04765 1.03992 3.13046 -1.06414 1.04291 1.04760 3.13619 -1.03995 -1.02262 1.06597 -3.11017 0.00005 -0.00000 -0.00002 -0.00000 -0.00000 -0.00002 0.00000 -0.00002 -0.00002 0.00002 -0.00003 0.00002 -0.00003 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 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 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00011 0.00004 0.00004 0.00001 0.00004 0.00006 0.00001 0.00001 0.00001 -0.00003 0.00003 -0.00003 0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00008 -0.00007 -0.00009 -0.00010 -0.00010 -0.00013 -0.00003 0.00001 0.00000 -0.00003 -0.00004 -0.00000 0.00001 0.00002 0.00004 -0.00003 0.00000 -0.00004 0.00003 0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00003 -0.00000 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00004 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00018 0.00015 0.00017 -0.00092 -0.00094 -0.00092 -0.00050 -0.00053 0.00057 0.00054 -0.00016 -0.00015 -0.00013 0.00135 0.00137 0.00138 0.00082 0.00062 -0.00066 -0.00086 -0.00005 -0.00001 -0.00016 0.00005 0.00015 -0.00005 -0.00000 0.00002 0.00002 -0.00002 0.00004 0.00001 0.00001 0.00001 0.00002 0.00006 0.00007 0.00008 -0.00000 0.00000 0.00001 -0.00003 -0.00002 -0.00004 -0.00003 -0.00002 -0.00004 -0.00009 -0.00009 -0.00011 0.00016 -0.00000 -0.00004 -0.00000 -0.00001 -0.00004 -0.00000 -0.00002 -0.00002 0.00004 -0.00005 0.00004 -0.00005 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00001 0.00004 0.00002 -0.00001 0.00004 0.00005 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00003 0.00000 -0.00004 0.00004 0.00001 -0.00004 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00004 -0.00038 -0.00039 -0.00039 -0.00015 -0.00016 -0.00016 0.00005 0.00044 -0.00017 0.00021 0.00035 0.00038 0.00039 0.00014 0.00017 0.00017 -0.00054 -0.00008 -0.00034 0.00013 0.00042 -0.00001 0.00030 -0.00020 -0.00027 0.00022 -0.00004 -0.00003 -0.00024 0.00017 -0.00014 -0.00015 -0.00001 -0.00001 -0.00002 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00006 0.00005 0.00006 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00006 0.00004 0.00001 0.00001 0.00004 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00000 -0.00003 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00005 -0.00008 -0.00006 -0.00008 -0.00012 -0.00009 0.00002 -0.00000 -0.00000 -0.00004 -0.00004 0.00001 0.00002 0.00003 0.00003 -0.00004 0.00002 -0.00007 0.00005 0.00001 0.00003 0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00004 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00021 -0.00024 -0.00022 -0.00106 -0.00110 -0.00108 -0.00045 -0.00010 0.00039 0.00075 0.00019 0.00024 0.00026 0.00149 0.00154 0.00156 0.00028 0.00055 -0.00100 -0.00073 0.00037 -0.00002 0.00014 -0.00015 -0.00011 0.00017 -0.00005 -0.00001 -0.00023 0.00015 -0.00010 -0.00013 -0.00000 0.00000 0.00000 0.00007 0.00007 0.00007 0.00000 0.00001 0.00001 0.00003 0.00003 0.00002 0.00000 0.00000 -0.00002 -0.00008 -0.00008 -0.00009 3.34893 2.76608 2.53591 1.90920 2.76608 2.53591 1.90921 2.53072 2.53072 2.58603 2.48134 2.58603 2.48134 2.88587 2.06048 2.06130 2.88587 2.06130 2.06048 2.06452 2.06694 2.06633 2.06694 2.06452 2.06633 2.17122 2.06080 2.02158 2.17122 2.06079 2.02157 2.01766 1.96833 1.96833 1.97789 1.89449 1.85883 1.92779 1.92619 1.87459 1.97789 1.85883 1.89449 1.92620 1.92779 1.87459 2.08121 2.02841 2.17347 2.08121 2.02841 2.17347 1.93574 1.91653 1.93469 1.89026 1.89545 1.88998 1.91653 1.93574 1.93468 1.89026 1.88997 1.89545 2.00906 2.00907 2.26504 -1.31715 0.83130 2.84491 1.55410 -2.58063 -0.56702 -0.15629 2.99906 -3.03301 0.12234 1.31710 -2.84497 -0.83135 -1.55411 0.56701 2.58063 0.15621 -2.99892 3.03288 -0.12225 -3.13642 -0.00981 3.13660 0.00975 -3.12919 -0.00193 3.13959 -0.00763 3.12906 0.00204 -3.13964 0.00758 1.06407 -3.13053 -1.04297 -1.06593 1.02266 3.11022 -3.13622 -1.04764 1.03992 3.13050 -1.06410 1.04293 1.04760 3.13619 -1.03997 -1.02270 1.06589 -3.11026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000009 0.001697 0.000496 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.558287e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 11 11 11 12 12 12 13 7 9 18 8 10 19 9 10 10 13 9 13 11 14 15 12 16 17 20 21 22 23 24 25 1.7721 1.4637 1.3419 1.0103 1.4637 1.3419 1.0103 1.3392 1.3392 1.3685 1.3131 1.3685 1.3131 1.5271 1.0904 1.0908 1.5271 1.0908 1.0904 1.0925 1.0938 1.0935 1.0938 1.0925 1.0935 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 7 7 9 8 8 10 9 10 9 2 2 2 11 11 14 3 3 3 12 12 16 2 2 4 3 3 4 7 7 7 20 20 21 8 8 8 23 23 24 1 1 5 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 9 18 18 10 19 19 10 13 13 11 14 15 14 15 15 12 16 17 16 17 17 4 6 6 4 5 5 20 21 22 21 22 22 23 24 25 24 25 25 5 6 6 124.405 118.0794 115.831 124.4064 118.0812 115.8327 115.602 112.777 112.777 113.327 108.5489 106.5025 110.4531 110.3613 107.4045 113.3275 106.5017 108.5501 110.3603 110.4533 107.4043 119.2435 116.2197 124.5319 119.2429 116.2201 124.5319 110.9112 109.8084 110.8497 108.3033 108.6008 108.2876 109.8079 110.912 110.8494 108.3034 108.2874 108.6009 115.1114 115.1114 129.7765 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 9 9 9 18 18 18 7 7 18 18 10 10 10 19 19 19 8 8 19 19 10 10 9 9 13 13 10 10 13 13 9 9 2 2 2 14 14 14 15 15 15 3 3 3 16 16 16 17 17 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 10 10 10 10 9 9 10 10 10 10 13 13 9 9 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 11 14 15 11 14 15 4 6 4 6 12 16 17 12 16 17 4 5 4 5 2 6 3 5 3 4 1 6 2 4 1 5 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 -75.4557 47.6438 163.0142 89.1044 -147.7962 -32.4258 -8.9287 171.8391 -173.8012 6.9665 75.4532 -163.0182 -47.6478 -89.1292 32.3994 147.7699 8.934 -171.8569 173.8284 -6.9625 -179.7246 -0.5607 179.7061 0.5673 -179.2828 -0.1205 179.8878 -0.4361 179.2951 0.1083 -179.8822 0.4418 60.9667 -179.3664 -59.7579 -61.0771 58.5899 178.1983 -179.6927 -60.0257 59.5828 179.3623 -60.9705 59.7545 60.0231 179.6903 -59.5847 -58.5919 61.0754 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0200252704 PCM SMD-Coulomb. 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0.8071722 0.5083460 0.3325252 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 377 377 377 377 377 MxSgAt= 25 MxSgA2= 25. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 366 RedAO= T EigKep= 2.23D-05 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 377 377 377 377 377 MxSgAt= 25 MxSgA2= 25. 1 2.65086655e+00 6.27153336e-03 -1.50631386e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 17 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.016875984 0.000072826 -0.002499624 0.000943213 0.007490853 0.001209072 0.000999329 -0.007427697 0.000938226 -0.010947312 0.000040524 0.001340666 0.007356514 -0.009746544 -0.001430340 0.007390714 0.009818905 -0.001028198 -0.006839121 0.002129447 0.003199355 -0.006864217 -0.002237045 0.003199715 -0.002988425 0.001624383 0.000873822 -0.002935340 -0.001751994 0.000633433 -0.002151196 -0.000673030 -0.003363400 -0.002075097 0.000771785 -0.003313244 -0.001652795 -0.000001467 0.000035071 0.000045660 -0.001466998 0.000463847 0.000019631 0.001806448 0.000576938 0.000036347 -0.001851231 0.000483314 0.000062899 0.001378835 0.000533325 0.001445166 0.001414816 -0.000465896 0.001451695 -0.001429988 -0.000502309 0.001005271 -0.001885412 -0.000140652 -0.002439473 0.000286146 0.000678053 0.001344790 0.001744174 -0.000963524 -0.002414685 -0.000293323 0.000692272 0.000990540 0.001856556 -0.000124239 0.001339907 -0.001670967 -0.001025683 0.016875984 0.003774746 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1008.19196199441 -1008.19196356094 -0.000001566530 -1008.19196356766 -0.000000006713 -1008.19196357873 -0.000000011076 -1008.19196357941 -0.000000000675 -1008.19196357950 -0.000000000098 -1008.19196357954 -0.000000000031 -1008.19196358 7 1.004758528950e+03 -4.172144550186e+03 1.257979181486e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324326197 LenY= 11324182115 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6617.300S 2023-03-12T21:36:20.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl N N N N N C C C C C C C H H H H H H H H H H H H 0.380403 -0.294366 -0.296934 -0.294816 -0.132574 -0.132833 -0.166254 -0.163008 0.057467 0.057618 -0.433652 -0.435277 -0.429616 0.170600 0.168597 0.168294 0.170650 0.341191 0.342354 0.150951 0.156873 0.153293 0.156845 0.150942 0.153252 -0.00000 -101.56046 -14.34291 -14.34291 -14.31863 -14.31862 -14.30953 -10.30794 -10.29291 -10.29290 -10.20270 -10.20270 -10.15484 -10.15484 -9.47555 -7.23984 -7.23075 -7.22988 -1.04720 -0.97679 -0.95544 -0.89570 -0.88354 -0.84301 -0.75821 -0.75675 -0.67742 -0.66660 -0.62787 -0.60914 -0.57113 -0.56835 -0.49691 -0.49215 -0.47823 -0.46727 -0.44453 -0.43582 -0.43030 -0.42169 -0.41234 -0.39327 -0.37568 -0.37375 -0.37020 -0.35699 -0.35026 -0.34492 -0.33252 -0.30905 -0.29002 -0.28047 -0.25379 -0.24786 -0.03155 -0.01696 0.00159 0.00791 0.01855 0.01979 0.02434 0.03930 0.04240 0.04641 0.04655 0.05509 0.06739 0.07116 0.07972 0.08044 0.08379 0.08787 0.08964 0.09880 0.10099 0.11050 0.11210 0.11982 0.12723 0.12742 0.13326 0.13497 0.13814 0.14577 0.15963 0.16327 0.16526 0.17336 0.17361 0.18315 0.18583 0.18653 0.19494 0.19688 0.20124 0.21121 0.21481 0.22034 0.22491 0.22903 0.22944 0.23432 0.23502 0.23623 0.24195 0.24917 0.25129 0.25459 0.26288 0.27108 0.27649 0.28202 0.28642 0.29281 0.29625 0.30258 0.30457 0.30988 0.31798 0.32165 0.33357 0.34411 0.34646 0.34982 0.35667 0.36423 0.36434 0.37368 0.38763 0.40777 0.40966 0.41833 0.42734 0.44874 0.45332 0.45780 0.46629 0.48539 0.48651 0.49972 0.51922 0.53066 0.54755 0.56177 0.57193 0.57194 0.58996 0.60686 0.61541 0.62332 0.63404 0.64795 0.64999 0.66476 0.66938 0.67998 0.68973 0.69468 0.70075 0.71407 0.71498 0.72489 0.72857 0.73753 0.76143 0.76859 0.78465 0.78938 0.80828 0.81793 0.83818 0.83873 0.85264 0.86138 0.86599 0.86871 0.88285 0.89179 0.89582 0.90504 0.91650 0.92117 0.93670 0.94565 0.94802 0.95892 0.96860 0.97549 0.98989 1.00121 1.01515 1.03825 1.05407 1.06950 1.11580 1.11700 1.12146 1.14584 1.17153 1.17906 1.22533 1.22866 1.23993 1.24528 1.29080 1.32009 1.32737 1.33599 1.37325 1.37768 1.38552 1.41193 1.41257 1.41781 1.42291 1.47420 1.47670 1.52525 1.54705 1.55027 1.56036 1.56368 1.57761 1.58868 1.59846 1.60686 1.61356 1.62826 1.65583 1.66229 1.67507 1.67902 1.70199 1.71445 1.72010 1.73187 1.75462 1.75987 1.77356 1.78178 1.78598 1.79735 1.80721 1.84244 1.88815 1.91327 1.94696 1.95277 1.95661 1.95864 2.00364 2.02185 2.02308 2.06855 2.11402 2.11744 2.15151 2.15557 2.16813 2.18213 2.19225 2.19296 2.22730 2.28255 2.31846 2.32212 2.32300 2.32839 2.34803 2.35227 2.36552 2.43648 2.43664 2.46106 2.47530 2.48627 2.48689 2.50408 2.51526 2.52235 2.53911 2.55319 2.57938 2.58686 2.59311 2.61122 2.61167 2.63517 2.63616 2.64677 2.66050 2.66760 2.69830 2.70504 2.72130 2.73488 2.74115 2.76579 2.80110 2.80740 2.81269 2.83193 2.85776 2.86085 2.87311 2.88588 2.89416 2.90552 2.93359 2.93700 2.94641 2.96994 2.97393 3.06205 3.20534 3.22758 3.24726 3.29572 3.31198 3.44422 3.52082 3.57263 3.60386 3.62407 3.63222 3.68113 3.73187 3.81389 3.81768 3.82274 3.83193 3.85014 3.87078 3.92567 3.92620 3.94287 3.95794 3.97060 4.22325 4.23777 4.30619 4.43748 4.45597 4.77617 4.79579 4.85897 4.87619 5.12919 5.24464 5.30572 9.77657 23.79961 23.85389 23.87120 23.88597 23.89448 23.97630 23.98906 25.82095 26.13945 26.61159 35.49565 35.60923 35.66839 35.71793 35.74356 215.76895 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl N N N N N C C C C C C C H H H H H H H H H H H H 0.378315 -0.289059 -0.289164 -0.273769 -0.125708 -0.125715 -0.175515 -0.175479 0.041140 0.041135 -0.430446 -0.430429 -0.443814 0.172497 0.171670 0.171667 0.172499 0.339025 0.339073 0.153441 0.158389 0.154211 0.158386 0.153438 0.154213 -0.00000 2.82368042e+00 -5.22344192e-05 -8.45555688e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.1771 -0.0001 -0.2149 7.1803 -92.3287 -65.5902 -86.9452 -0.0012 -0.2855 0.0019 -10.7073 16.0312 -5.3239 -0.0012 -0.2855 0.0019 47.8065 -0.0023 -0.5779 37.0435 -0.0023 -6.1712 -1.0877 -0.0015 -4.7306 -0.0003 -2504.0543 -1349.4297 -254.4081 -0.0042 -21.9818 -0.0127 0.0143 -9.7731 0.0020 -669.4387 -465.0649 -322.3239 0.0052 -14.3453 -0.0013 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1008.1919636 6.184E-9 1.996E-5 -7.9577541,11.9139887,-3.9562347,-0.0437163,-0.2377501,0.2729131 C01[X(C7H12Cl1N5)] -2.8241401 -0.0081347 0.0669876 0.000050060 0.000000076 0.000002831 0.000014900 -0.000021016 0.000011933 0.000010109 0.000019769 -0.000002590 0.000047873 0.000001118 -0.000018719 0.000031189 0.000041903 -0.000005186 0.000032980 -0.000041137 0.000013266 0.000002076 0.000001529 -0.000005690 0.000002614 -0.000002774 -0.000007612 -0.000060365 0.000018226 -0.000015646 -0.000049541 -0.000017126 0.000054254 0.000010375 0.000003985 0.000006140 0.000009563 -0.000006174 0.000006994 -0.000077684 -0.000001766 0.000023571 -0.000003529 0.000001533 -0.000005724 -0.000005543 -0.000001235 0.000001611 -0.000005143 0.000000678 0.000002485 -0.000002146 -0.000000772 -0.000007004 -0.000007061 0.000001899 -0.000004302 -0.000008099 -0.000001971 -0.000009911 0.000000489 0.000000310 -0.000006199 0.000001641 -0.000000441 -0.000010165 0.000001286 -0.000000818 -0.000003899 0.000001423 0.000001422 -0.000010410 0.000001317 0.000001484 -0.000006303 0.000001216 0.000001299 -0.000003725 189.56139999999994 AuxInfo=1/0/N:7;8;9;10;11;12;13;1;2;3;4;5;6;14;15;16;17;18;19;20;21;22;23;24;25/rA:25nCl0N0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.596,.0142,-.3031;-.6873,2.3029,.4583;-.6762,-2.3202,.378;-.7538,-.0089,.4249;1.3004,-1.1867,.0543;1.2946,1.1909,.0956;-2.1412,2.4547,.5331;-2.1293,-2.4816,.4477;-.0537,1.128,.3209;-.0483,-1.1382,.2814;-2.836,2.2963,-.8176;-2.8253,-2.2798,-.8966;1.8477,.0049,-.0133;-2.5294,1.7293,1.2486;-2.3283,3.4485,.9419;-2.3115,-3.4899,.8218;-2.5208,-1.7833,1.188;-.132,3.1266,.2745;-.1169,-3.1344,.166;-2.6588,1.3015,-1.2329;-3.9148,2.4313,-.6975;-2.4742,3.0417,-1.5311;-3.9033,-2.4241,-.7812;-2.6531,-1.2703,-1.2772;-2.46,-2.9982,-1.6356; Gaussian 16 GINC-GARGANTILLA DAVIDVAR Optimization Simazine/ CONF3 water EM64L-G16RevC.01 69 C1[X(C7H12ClN5)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189.56139999999994 AuxInfo=1/0/N:7;8;9;10;11;12;13;1;2;3;4;5;6;14;15;16;17;18;19;20;21;22;23;24;25/rA:25nCl0N0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.596,.0142,-.3031;-.6873,2.3029,.4583;-.6762,-2.3202,.378;-.7538,-.0089,.4249;1.3004,-1.1867,.0543;1.2946,1.1909,.0956;-2.1412,2.4547,.5331;-2.1293,-2.4816,.4477;-.0537,1.128,.3209;-.0483,-1.1382,.2814;-2.836,2.2963,-.8176;-2.8253,-2.2798,-.8966;1.8477,.0049,-.0133;-2.5294,1.7293,1.2486;-2.3283,3.4485,.9419;-2.3115,-3.4899,.8218;-2.5208,-1.7833,1.188;-.132,3.1266,.2745;-.1169,-3.1344,.166;-2.6588,1.3015,-1.2329;-3.9148,2.4313,-.6975;-2.4742,3.0417,-1.5311;-3.9033,-2.4241,-.7812;-2.6531,-1.2703,-1.2772;-2.46,-2.9982,-1.6356; Optimization Simazine/ CONF3 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/davidvar/Almacen/Triazines/Simazine/gaussian/water/CONF3/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 11 11 11 12 12 12 13 7 9 18 8 10 19 9 10 10 13 9 13 11 14 15 12 16 17 20 21 22 23 24 25 1.7721 1.4637 1.3419 1.0103 1.4637 1.3419 1.0103 1.3392 1.3392 1.3685 1.3131 1.3685 1.3131 1.5271 1.0904 1.0908 1.5271 1.0908 1.0904 1.0925 1.0938 1.0935 1.0938 1.0925 1.0935 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 7 7 9 8 8 10 9 10 9 2 2 2 11 11 14 3 3 3 12 12 16 2 2 4 3 3 4 7 7 7 20 20 21 8 8 8 23 23 24 1 1 5 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 9 18 18 10 19 19 10 13 13 11 14 15 14 15 15 12 16 17 16 17 17 4 6 6 4 5 5 20 21 22 21 22 22 23 24 25 24 25 25 5 6 6 124.405 118.0794 115.831 124.4064 118.0812 115.8327 115.602 112.777 112.777 113.327 108.5489 106.5025 110.4531 110.3613 107.4045 113.3275 106.5017 108.5501 110.3603 110.4533 107.4043 119.2435 116.2197 124.5319 119.2429 116.2201 124.5319 110.9112 109.8084 110.8497 108.3033 108.6008 108.2876 109.8079 110.912 110.8494 108.3034 108.2874 108.6009 115.1114 115.1114 129.7765 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 9 9 9 18 18 18 7 7 18 18 10 10 10 19 19 19 8 8 19 19 10 10 9 9 13 13 10 10 13 13 9 9 2 2 2 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 10 10 10 10 9 9 10 10 10 10 13 13 9 9 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 14 15 11 14 15 4 6 4 6 12 16 17 12 16 17 4 5 4 5 2 6 3 5 3 4 1 6 2 4 1 5 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 -75.4557 47.6438 163.0142 89.1044 -147.7962 -32.4258 -8.9287 171.8391 -173.8012 6.9665 75.4532 -163.0182 -47.6478 -89.1292 32.3994 147.7699 8.934 -171.8569 173.8284 -6.9625 -179.7246 -0.5607 179.7061 0.5673 -179.2828 -0.1205 179.8878 -0.4361 179.2951 0.1083 -179.8822 0.4418 60.9667 -179.3664 -59.7579 -61.0771 58.5899 178.1983 -179.6927 -60.0257 59.5828 179.3623 -60.9705 59.7545 60.0231 179.6903 -59.5847 -58.5919 61.0754 -178.1996 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00176 0.00188 0.00258 0.00260 0.00453 0.00455 0.01245 0.01254 0.01793 0.01880 0.02310 0.04289 0.04291 0.04385 0.04394 0.04417 0.04419 0.04797 0.04801 0.05207 0.05664 0.07463 0.08358 0.08379 0.11089 0.11131 0.12119 0.12124 0.12665 0.12670 0.13299 0.13302 0.14977 0.16029 0.16031 0.17579 0.19799 0.20795 0.22065 0.22624 0.22753 0.24726 0.25837 0.26333 0.28593 0.28609 0.28797 0.32849 0.32953 0.33275 0.33279 0.33539 0.33551 0.33752 0.33797 0.34186 0.34190 0.35549 0.35592 0.36671 0.39845 0.41648 0.46380 0.46501 0.47858 0.52360 0.56011 0.59016 0.62230 Angle between quadratic step and forces= 76.20 degrees. 1 2 0.00080320 0.00000036 0.00000024 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 3.34887 2.76604 2.53590 1.90920 2.76604 2.53589 1.90919 2.53073 2.53073 2.58603 2.48137 2.58603 2.48136 2.88587 2.06050 2.06131 2.88587 2.06131 2.06050 2.06452 2.06694 2.06634 2.06694 2.06452 2.06634 2.17128 2.06087 2.02163 2.17130 2.06091 2.02166 2.01764 1.96833 1.96833 1.97793 1.89454 1.85882 1.92777 1.92617 1.87456 1.97794 1.85881 1.89456 1.92615 1.92777 1.87456 2.08119 2.02842 2.17349 2.08118 2.02842 2.17349 1.93577 1.91652 1.93469 1.89025 1.89544 1.88997 1.91651 1.93578 1.93469 1.89025 1.88997 1.89544 2.00907 2.00907 2.26503 -1.31695 0.83154 2.84513 1.55516 -2.57953 -0.56594 -0.15583 2.99916 -3.03340 0.12159 1.31691 -2.84520 -0.83161 -1.55560 0.56548 2.57907 0.15593 -2.99947 3.03388 -0.12152 -3.13679 -0.00979 3.13646 0.00990 -3.12907 -0.00210 3.13963 -0.00761 3.12929 0.00189 -3.13954 0.00771 1.06407 -3.13053 -1.04297 -1.06600 1.02259 3.11015 -3.13623 -1.04765 1.03992 3.13046 -1.06414 1.04291 1.04760 3.13619 -1.03995 -1.02262 1.06597 -3.11017 0.00005 -0.00000 -0.00002 -0.00000 -0.00000 -0.00002 0.00000 -0.00002 -0.00002 0.00002 -0.00003 0.00002 -0.00003 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 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 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00034 -0.00000 -0.00004 0.00001 -0.00000 -0.00002 0.00002 -0.00006 -0.00006 0.00007 -0.00010 0.00007 -0.00010 -0.00003 -0.00002 0.00001 -0.00003 0.00001 -0.00003 0.00001 0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00003 -0.00013 -0.00003 -0.00006 -0.00016 -0.00006 0.00011 -0.00001 -0.00001 -0.00003 -0.00004 0.00006 0.00000 0.00003 -0.00003 -0.00003 0.00007 -0.00006 0.00005 0.00000 -0.00003 0.00008 0.00001 -0.00009 0.00009 0.00000 -0.00009 0.00002 0.00004 0.00003 -0.00003 -0.00002 -0.00004 0.00005 0.00000 0.00004 -0.00003 -0.00003 -0.00002 -0.00004 -0.00004 0.00007 -0.00058 -0.00062 -0.00064 -0.00146 -0.00150 -0.00152 -0.00020 -0.00002 0.00067 0.00085 0.00062 0.00071 0.00069 0.00187 0.00196 0.00194 0.00011 0.00033 -0.00114 -0.00091 0.00037 0.00018 -0.00005 -0.00029 -0.00006 0.00018 0.00008 0.00007 -0.00016 0.00003 -0.00018 -0.00017 0.00000 -0.00000 -0.00000 0.00007 0.00007 0.00007 0.00008 0.00008 0.00008 0.00007 0.00006 0.00006 -0.00003 -0.00004 -0.00004 -0.00003 -0.00004 -0.00005 0.00034 -0.00000 -0.00004 0.00001 -0.00000 -0.00002 0.00002 -0.00006 -0.00006 0.00007 -0.00010 0.00007 -0.00010 -0.00003 -0.00002 0.00001 -0.00003 0.00001 -0.00003 0.00001 0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00003 -0.00013 -0.00003 -0.00006 -0.00016 -0.00006 0.00011 -0.00001 -0.00001 -0.00003 -0.00004 0.00006 0.00000 0.00003 -0.00003 -0.00003 0.00007 -0.00006 0.00005 0.00000 -0.00003 0.00008 0.00001 -0.00009 0.00009 0.00000 -0.00009 0.00002 0.00004 0.00003 -0.00003 -0.00002 -0.00004 0.00005 0.00000 0.00004 -0.00003 -0.00003 -0.00002 -0.00004 -0.00004 0.00007 -0.00058 -0.00062 -0.00064 -0.00146 -0.00150 -0.00152 -0.00020 -0.00002 0.00067 0.00085 0.00062 0.00071 0.00069 0.00187 0.00196 0.00194 0.00011 0.00033 -0.00114 -0.00091 0.00037 0.00018 -0.00005 -0.00029 -0.00006 0.00018 0.00008 0.00007 -0.00016 0.00003 -0.00018 -0.00017 0.00000 -0.00000 -0.00000 0.00007 0.00007 0.00007 0.00008 0.00008 0.00008 0.00007 0.00006 0.00006 -0.00003 -0.00004 -0.00004 -0.00003 -0.00004 -0.00005 3.34921 2.76604 2.53587 1.90921 2.76604 2.53587 1.90921 2.53067 2.53067 2.58609 2.48127 2.58609 2.48127 2.88584 2.06048 2.06132 2.88584 2.06132 2.06048 2.06454 2.06695 2.06634 2.06695 2.06454 2.06634 2.17125 2.06074 2.02160 2.17125 2.06074 2.02160 2.01775 1.96832 1.96832 1.97790 1.89449 1.85888 1.92777 1.92620 1.87453 1.97791 1.85888 1.89449 1.92620 1.92777 1.87453 2.08127 2.02842 2.17341 2.08127 2.02842 2.17341 1.93578 1.91656 1.93472 1.89022 1.89542 1.88994 1.91656 1.93578 1.93472 1.89022 1.88994 1.89542 2.00904 2.00904 2.26510 -1.31753 0.83092 2.84449 1.55371 -2.58103 -0.56746 -0.15604 2.99913 -3.03273 0.12244 1.31752 -2.84449 -0.83092 -1.55372 0.56744 2.58101 0.15604 -2.99914 3.03274 -0.12243 -3.13641 -0.00961 3.13641 0.00961 -3.12913 -0.00192 3.13971 -0.00754 3.12913 0.00192 -3.13971 0.00754 1.06407 -3.13053 -1.04297 -1.06592 1.02265 3.11022 -3.13615 -1.04757 1.04000 3.13054 -1.06407 1.04297 1.04757 3.13615 -1.03999 -1.02265 1.06593 -3.11022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000009 0.003263 0.000803 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.784897e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 379 A 366 A 366 581 379 53 53 901.2343990460 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0203962990 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.915727 0.000000 4.915725 4.623805 0.000000 4.410301 2.313040 2.313029 0.000000 2.615287 4.036259 2.301347 2.396646 0.000000 2.615287 2.301349 4.036250 2.396645 2.377944 0.000000 6.290525 1.463726 4.997030 2.829556 5.033259 3.686967 0.000000 6.290557 4.997061 1.463727 2.829574 3.686991 5.033289 4.937052 0.000000 3.866519 1.341942 3.504355 1.339204 2.694857 1.368467 2.482548 4.165682 0.000000 3.866519 3.504367 1.341935 1.339207 1.368466 2.694857 4.165653 2.482558 2.266477 0.000000 6.844223 2.498981 5.235156 3.345743 5.477354 4.372453 1.527135 4.992868 3.225320 4.557983 0.000000 6.844458 5.235217 2.498988 3.345780 4.372604 5.477534 4.992737 1.527135 4.558140 3.225323 4.576806 0.000000 1.772147 3.453881 3.453876 2.638158 1.313082 1.313081 4.712901 4.712931 2.233431 2.233431 5.275845 5.276037 0.000000 6.547459 2.084902 4.537704 2.617771 4.959468 4.030167 1.090368 4.305005 2.711301 3.913281 2.164435 4.556563 4.870797 0.000000 6.960056 2.058981 6.027109 3.834162 5.953228 4.351925 1.090798 5.954005 3.308285 5.164586 2.163602 6.036615 5.496386 1.757914 0.000000 6.960016 6.027140 2.058970 3.834176 4.351895 5.953213 5.954052 1.090796 5.164584 3.308285 6.036800 2.163589 5.496358 5.241147 6.939489 0.000000 6.547444 4.537773 2.084921 2.617834 4.030172 4.959480 4.305131 1.090372 3.913300 2.711363 4.556919 2.164441 4.870798 3.513171 5.241195 1.757914 0.000000 4.890660 1.010303 5.474926 3.200173 4.550277 2.411309 2.134325 5.955773 2.000746 4.265627 3.032130 6.152594 3.707689 2.940909 2.317997 6.987709 5.536122 0.000000 4.890690 5.474961 1.010301 3.200193 2.411332 4.550308 5.955772 2.134343 4.265656 2.000756 6.152595 3.032334 3.707719 5.536057 6.987703 2.317911 2.940859 6.262006 0.000000 6.453261 2.783888 4.432068 2.845226 4.850118 4.172217 2.171787 4.173342 3.038343 3.880798 1.092498 3.600916 4.845365 2.521499 3.073913 5.224960 3.923843 3.462421 5.300616 0.000000 7.899971 3.430616 5.850004 4.148131 6.391647 5.413494 2.158837 5.351270 4.200490 5.352539 1.093780 4.839542 6.289810 2.489950 2.497882 6.319784 4.823073 3.967100 6.793197 1.772131 0.000000 6.893591 2.774323 5.968947 4.011601 5.885657 4.502949 2.171741 5.877207 3.598858 5.161618 1.093459 5.370691 5.495911 3.074500 2.510530 6.944400 5.538702 2.958650 6.825139 1.775189 1.772734 0.000000 7.900202 5.850134 3.430616 4.148212 5.413634 6.391854 5.351242 2.158831 5.352734 4.200515 4.839776 1.093780 6.290005 4.822773 6.319671 2.497842 2.489961 6.793275 3.967236 3.953920 4.856213 5.699170 0.000000 6.453635 4.432150 2.783937 2.845296 4.172475 4.850409 4.173116 2.171796 3.881045 3.038394 3.600772 1.092495 4.845679 3.923349 5.224688 3.073908 2.521505 5.300625 3.462706 2.572215 3.953462 4.323202 1.772130 0.000000 6.893846 5.968959 2.774303 4.011588 4.503090 5.885820 5.876994 2.171738 5.161748 3.598804 5.370506 1.093460 5.496098 5.538302 6.944152 2.510522 3.074504 6.825069 2.958909 4.323089 5.698743 6.040823 1.772733 1.775188 0.000000 C7H12ClN5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189.56139999999994 AuxInfo=1/0/N:7;8;9;10;11;12;13;1;2;3;4;5;6;14;15;16;17;18;19;20;21;22;23;24;25/rA:25nCl0N0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.7132,-.0001,.3389;.5598,2.3119,-.4091;.56,-2.3119,-.4089;.6319,0,-.4163;-1.4171,-1.189,-.0534;-1.4172,1.1889,-.0536;2.0129,2.4686,-.4903;2.0131,-2.4685,-.4903;-.0701,1.1332,-.2883;-.07,-1.1332,-.288;2.7165,2.2885,.8531;2.7169,-2.2883,.8529;-1.9668,-.0001,.0383;2.3983,1.7566,-1.2207;2.1952,3.4698,-.883;2.1953,-3.4697,-.883;2.3983,-1.7566,-1.2209;.0037,3.131,-.2076;.004,-3.131,-.2076;2.5442,1.2863,1.2523;3.7941,2.4282,.7288;2.3574,3.0206,1.5817;3.7946,-2.428,.7284;2.5447,-1.286,1.252;2.358,-3.0202,1.5816; 0.8071722 0.5083460 0.3325252 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 366 RedAO= T EigKep= 2.23D-05 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 377 377 377 377 377 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -1008.19196357953 -1008.19196358 1 1.004758526483e+03 -4.172144547665e+03 1.257979181431e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324326197 LenY= 11324182115 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7738 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2282783156. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 67161 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 2.13D-14 1.28D-09 XBig12= 1.68D+02 7.36D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 2.13D-14 1.28D-09 XBig12= 3.49D+01 1.13D+00. 75 vectors produced by pass 2 Test12= 2.13D-14 1.28D-09 XBig12= 2.74D-01 8.40D-02. 75 vectors produced by pass 3 Test12= 2.13D-14 1.28D-09 XBig12= 1.84D-03 8.06D-03. 75 vectors produced by pass 4 Test12= 2.13D-14 1.28D-09 XBig12= 6.12D-06 4.07D-04. 59 vectors produced by pass 5 Test12= 2.13D-14 1.28D-09 XBig12= 1.00D-08 1.42D-05. 23 vectors produced by pass 6 Test12= 2.13D-14 1.28D-09 XBig12= 1.21D-11 4.26D-07. 3 vectors produced by pass 7 Test12= 2.13D-14 1.28D-09 XBig12= 1.71D-14 1.80D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 460 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.717 -0.002 224.967 -10.772 -0.005 130.203 222.337 -0.002 238.596 -13.597 -0.007 134.754 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5750S 2023-03-12T21:48:21.000 -101.56046 -14.34291 -14.34291 -14.31863 -14.31862 -14.30953 -10.30794 -10.29291 -10.29290 -10.20270 -10.20270 -10.15484 -10.15484 -9.47555 -7.23984 -7.23075 -7.22988 -1.04720 -0.97679 -0.95544 -0.89570 -0.88354 -0.84301 -0.75821 -0.75675 -0.67742 -0.66660 -0.62787 -0.60914 -0.57113 -0.56835 -0.49691 -0.49215 -0.47823 -0.46727 -0.44453 -0.43582 -0.43030 -0.42169 -0.41234 -0.39327 -0.37568 -0.37375 -0.37020 -0.35699 -0.35026 -0.34492 -0.33252 -0.30905 -0.29002 -0.28047 -0.25379 -0.24786 -0.03155 -0.01696 0.00159 0.00791 0.01855 0.01979 0.02434 0.03930 0.04240 0.04641 0.04655 0.05509 0.06739 0.07116 0.07972 0.08044 0.08379 0.08787 0.08964 0.09880 0.10099 0.11050 0.11210 0.11982 0.12723 0.12742 0.13326 0.13497 0.13814 0.14577 0.15963 0.16327 0.16526 0.17336 0.17361 0.18315 0.18583 0.18653 0.19494 0.19688 0.20124 0.21121 0.21481 0.22034 0.22491 0.22903 0.22944 0.23432 0.23502 0.23623 0.24195 0.24917 0.25129 0.25459 0.26288 0.27108 0.27649 0.28202 0.28642 0.29281 0.29625 0.30258 0.30457 0.30988 0.31798 0.32165 0.33357 0.34411 0.34646 0.34982 0.35667 0.36423 0.36434 0.37368 0.38763 0.40777 0.40966 0.41833 0.42734 0.44874 0.45332 0.45780 0.46629 0.48539 0.48651 0.49972 0.51922 0.53066 0.54755 0.56177 0.57193 0.57194 0.58996 0.60686 0.61541 0.62332 0.63404 0.64795 0.64999 0.66476 0.66938 0.67998 0.68973 0.69468 0.70075 0.71407 0.71498 0.72489 0.72857 0.73753 0.76143 0.76859 0.78465 0.78938 0.80828 0.81793 0.83818 0.83873 0.85264 0.86138 0.86599 0.86871 0.88285 0.89179 0.89582 0.90504 0.91650 0.92117 0.93670 0.94565 0.94802 0.95892 0.96860 0.97549 0.98989 1.00121 1.01515 1.03825 1.05407 1.06950 1.11580 1.11700 1.12146 1.14584 1.17153 1.17906 1.22533 1.22866 1.23993 1.24528 1.29080 1.32009 1.32737 1.33599 1.37325 1.37768 1.38552 1.41193 1.41257 1.41781 1.42291 1.47420 1.47670 1.52525 1.54705 1.55027 1.56036 1.56368 1.57761 1.58868 1.59846 1.60686 1.61356 1.62826 1.65583 1.66229 1.67507 1.67902 1.70199 1.71445 1.72010 1.73187 1.75462 1.75987 1.77356 1.78178 1.78598 1.79735 1.80721 1.84244 1.88815 1.91327 1.94696 1.95277 1.95661 1.95864 2.00364 2.02185 2.02308 2.06855 2.11402 2.11744 2.15151 2.15557 2.16813 2.18213 2.19225 2.19296 2.22730 2.28255 2.31846 2.32212 2.32300 2.32839 2.34803 2.35227 2.36552 2.43648 2.43664 2.46106 2.47530 2.48627 2.48689 2.50408 2.51526 2.52235 2.53911 2.55319 2.57938 2.58686 2.59311 2.61122 2.61167 2.63517 2.63616 2.64677 2.66050 2.66760 2.69830 2.70504 2.72130 2.73488 2.74115 2.76579 2.80110 2.80740 2.81269 2.83193 2.85776 2.86085 2.87311 2.88588 2.89416 2.90552 2.93359 2.93700 2.94641 2.96994 2.97393 3.06205 3.20534 3.22758 3.24726 3.29572 3.31198 3.44422 3.52082 3.57263 3.60386 3.62407 3.63222 3.68113 3.73187 3.81389 3.81768 3.82274 3.83193 3.85014 3.87078 3.92567 3.92620 3.94287 3.95794 3.97060 4.22326 4.23777 4.30619 4.43748 4.45597 4.77617 4.79579 4.85897 4.87619 5.12919 5.24464 5.30572 9.77657 23.79961 23.85389 23.87120 23.88597 23.89448 23.97630 23.98906 25.82095 26.13945 26.61159 35.49565 35.60923 35.66839 35.71793 35.74356 215.76895 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl N N N N N C C C C C C C H H H H H H H H H H H H 0.378315 -0.289059 -0.289164 -0.273769 -0.125708 -0.125714 -0.175515 -0.175479 0.041140 0.041135 -0.430446 -0.430429 -0.443815 0.172497 0.171670 0.171666 0.172499 0.339025 0.339073 0.153441 0.158389 0.154211 0.158386 0.153438 0.154213 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl N N N N N C C C C C C C 0.378315 0.049966 0.049909 -0.273769 -0.125708 -0.125714 0.168652 0.168686 0.041140 0.041135 0.035595 0.035608 -0.443815 -0.00000 2.82368048e+00 -5.10158500e-05 -8.45556346e-02 2.23717287e+02 -1.65720770e-03 2.24966574e+02 -1.07718565e+01 -4.81146846e-03 1.30203478e+02 -12.0859 -3.8950 -0.0019 -0.0004 -0.0002 5.7399 44.5135 55.1161 60.2575 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.4697 55.1073 60.2559 86.5157 150.1390 163.9631 166.8610 187.9566 190.4273 232.6210 247.4675 311.6748 353.5246 432.3685 433.5527 470.3286 473.0287 527.1699 535.6226 635.4499 671.7475 671.9821 745.9421 805.4805 810.0519 812.3620 854.6515 914.2470 937.6979 986.9293 1024.4634 1081.9779 1093.2318 1114.5459 1148.3510 1151.8222 1190.3462 1256.5914 1266.7931 1332.5673 1332.6615 1375.8143 1380.3568 1401.3804 1401.6163 1413.0971 1419.1521 1468.6674 1470.3467 1473.9598 1474.1055 1486.8916 1491.0149 1536.0109 1546.7798 1595.8171 1612.8508 3027.8475 3028.0373 3073.5730 3073.6605 3092.4567 3092.5286 3100.0121 3100.2043 3123.3845 3123.5094 3608.5102 3609.6281 3.2587 4.8641 2.9226 2.8393 1.9147 8.3267 9.5613 4.3893 1.8191 2.2630 1.2647 2.1252 4.7785 4.6206 3.7748 1.2619 1.1334 3.6542 5.4726 3.0445 12.0606 3.7431 9.8679 1.2642 1.7080 4.4050 3.5624 2.1423 2.6945 9.4152 2.6359 2.6220 2.1511 1.8702 3.5151 2.1062 2.1997 3.9302 2.6612 1.4790 1.1793 1.5332 1.3806 1.3120 1.3322 1.8291 1.7528 1.0798 1.0576 1.0442 1.0459 1.1431 1.1101 3.0958 2.7922 5.8246 5.0121 1.0349 1.0350 1.0631 1.0630 1.1018 1.1018 1.1003 1.1002 1.1071 1.1071 1.0778 1.0782 0.0038 0.0087 0.0063 0.0125 0.0254 0.1319 0.1568 0.0914 0.0389 0.0721 0.0456 0.1216 0.3519 0.5089 0.4181 0.1645 0.1494 0.5983 0.9250 0.7243 3.2065 0.9959 3.2351 0.4833 0.6603 1.7127 1.5331 1.0550 1.3959 5.4032 1.6299 1.8085 1.5148 1.3688 2.7311 1.6463 1.8364 3.6564 2.5162 1.5473 1.2340 1.7099 1.5499 1.5181 1.5420 2.1520 2.0799 1.3723 1.3472 1.3367 1.3390 1.4890 1.4540 4.3034 3.9359 8.7394 7.6817 5.5902 5.5911 5.9171 5.9168 6.2083 6.2081 6.2299 6.2303 6.3632 6.3637 8.2689 8.2768 1.4854 5.2265 1.7462 0.0143 3.0525 4.5978 6.3614 7.3303 1.1947 0.3363 4.0085 0.0058 23.1994 17.1295 12.0167 295.5655 85.7704 17.8301 9.8847 17.9558 1.3066 0.1816 1.9613 34.1028 30.6498 59.9381 106.6468 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0.000000 0.112073e+09 8.049501 18.534661 0.234959e+07 6.370993 14.669753 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.1771 -0.0001 -0.2149 7.1803 -92.3287 -65.5902 -86.9452 -0.0012 -0.2855 0.0019 -10.7073 16.0312 -5.3239 -0.0012 -0.2855 0.0019 47.8064 -0.0023 -0.5779 37.0435 -0.0023 -6.1712 -1.0877 -0.0015 -4.7306 -0.0003 -2504.0541 -1349.4298 -254.4081 -0.0042 -21.9819 -0.0127 0.0143 -9.7731 0.0020 -669.4388 -465.0649 -322.3239 0.0052 -14.3453 -0.0013 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1008.1919636 3.977E-9 1.996E-5 0.201764 0.2153114 -1007.9766522 -1007.975708 -1008.0315615 -7.9577491,11.9139875,-3.9562384,-0.0437123,-0.2377517,0.2729133 C01 [X(C7H12Cl1N5)] -2.8241402 -0.0081335 0.0669876 -1.3969332 -0.0063359 0.1869344 -0.006702 -0.117585 0.0014862 0.2083068 0.0015111 -0.1768631 -1.082513 0.6855581 -0.0689143 0.8379045 -1.8354856 -0.1339742 0.149871 -0.4444148 -0.6567769 -1.0752063 -0.6790039 -0.0930926 -0.8388767 -1.8613909 0.091817 0.1187137 0.4031279 -0.6381323 -0.9198171 0.0028514 0.0823405 0.0032243 -2.6975645 -0.03892 0.0591032 -0.0390684 -0.444559 -2.158176 -0.9010034 0.2330148 -0.4863548 -1.8113637 0.043052 0.2852356 0.0941128 -0.3865968 -2.1647809 0.8906367 0.2644169 0.4744128 -1.7982975 -0.0910501 0.3026748 -0.1418946 -0.3930384 0.9254012 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-0.000005198 0.000032942 -0.000041138 0.000013273 0.000002076 0.000001527 -0.000005694 0.000002617 -0.000002769 -0.000007620 -0.000060346 0.000018226 -0.000015652 -0.000049681 -0.000017123 0.000054275 0.000010373 0.000003987 0.000006149 0.000009565 -0.000006176 0.000007007 -0.000077596 -0.000001625 0.000023567 -0.000003526 0.000001539 -0.000005729 -0.000005542 -0.000001240 0.000001610 -0.000005141 0.000000684 0.000002483 -0.000002142 -0.000000778 -0.000007010 -0.000007067 0.000001888 -0.000004301 -0.000008103 -0.000001959 -0.000009911 0.000000489 0.000000313 -0.000006199 0.000001645 -0.000000442 -0.000010167 0.000001285 -0.000000820 -0.000003897 0.000001427 0.000001423 -0.000010412 0.000001316 0.000001480 -0.000006302 0.000001214 0.000001303 -0.000003723 189.56139999999994 AuxInfo=1/0/N:7;8;9;10;11;12;13;1;2;3;4;5;6;14;15;16;17;18;19;20;21;22;23;24;25/rA:25nCl0N0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.596,.0142,-.3031;-.6873,2.3029,.4583;-.6762,-2.3202,.378;-.7538,-.0089,.4249;1.3004,-1.1867,.0543;1.2946,1.1909,.0956;-2.1412,2.4547,.5331;-2.1293,-2.4816,.4477;-.0537,1.128,.3209;-.0483,-1.1382,.2814;-2.836,2.2963,-.8176;-2.8253,-2.2798,-.8966;1.8477,.0049,-.0133;-2.5294,1.7293,1.2486;-2.3283,3.4485,.9419;-2.3115,-3.4899,.8218;-2.5208,-1.7833,1.188;-.132,3.1266,.2745;-.1169,-3.1344,.166;-2.6588,1.3015,-1.2329;-3.9148,2.4313,-.6975;-2.4742,3.0417,-1.5311;-3.9033,-2.4241,-.7812;-2.6531,-1.2703,-1.2772;-2.46,-2.9982,-1.6356; Gaussian 16 12-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(C7H12ClN5)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189.56139999999994 AuxInfo=1/0/N:7;8;9;10;11;12;13;1;2;3;4;5;6;14;15;16;17;18;19;20;21;22;23;24;25/rA:25nCl0N0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.596,.0142,-.3031;-.6873,2.3029,.4583;-.6762,-2.3202,.378;-.7538,-.0089,.4249;1.3004,-1.1867,.0543;1.2946,1.1909,.0956;-2.1412,2.4547,.5331;-2.1293,-2.4816,.4477;-.0537,1.128,.3209;-.0483,-1.1382,.2814;-2.836,2.2963,-.8176;-2.8253,-2.2798,-.8966;1.8477,.0049,-.0133;-2.5294,1.7293,1.2486;-2.3283,3.4485,.9419;-2.3115,-3.4899,.8218;-2.5208,-1.7833,1.188;-.132,3.1266,.2745;-.1169,-3.1344,.166;-2.6588,1.3015,-1.2329;-3.9148,2.4313,-.6975;-2.4742,3.0417,-1.5311;-3.9033,-2.4241,-.7812;-2.6531,-1.2703,-1.2772;-2.46,-2.9982,-1.6356; oldchk=/home/davidvar/Almacen/Triazines/Simazine/gaussian/water/CONF3/opt-b3lyp #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Simazine/ CONF3 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 379 A 366 A 366 581 379 53 53 901.2343990460 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0203962990 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.915727 0.000000 4.915725 4.623805 0.000000 4.410301 2.313040 2.313029 0.000000 2.615287 4.036259 2.301347 2.396646 0.000000 2.615287 2.301349 4.036250 2.396645 2.377944 0.000000 6.290525 1.463726 4.997030 2.829556 5.033259 3.686967 0.000000 6.290557 4.997061 1.463727 2.829574 3.686991 5.033289 4.937052 0.000000 3.866519 1.341942 3.504355 1.339204 2.694857 1.368467 2.482548 4.165682 0.000000 3.866519 3.504367 1.341935 1.339207 1.368466 2.694857 4.165653 2.482558 2.266477 0.000000 6.844223 2.498981 5.235156 3.345743 5.477354 4.372453 1.527135 4.992868 3.225320 4.557983 0.000000 6.844458 5.235217 2.498988 3.345780 4.372604 5.477534 4.992737 1.527135 4.558140 3.225323 4.576806 0.000000 1.772147 3.453881 3.453876 2.638158 1.313082 1.313081 4.712901 4.712931 2.233431 2.233431 5.275845 5.276037 0.000000 6.547459 2.084902 4.537704 2.617771 4.959468 4.030167 1.090368 4.305005 2.711301 3.913281 2.164435 4.556563 4.870797 0.000000 6.960056 2.058981 6.027109 3.834162 5.953228 4.351925 1.090798 5.954005 3.308285 5.164586 2.163602 6.036615 5.496386 1.757914 0.000000 6.960016 6.027140 2.058970 3.834176 4.351895 5.953213 5.954052 1.090796 5.164584 3.308285 6.036800 2.163589 5.496358 5.241147 6.939489 0.000000 6.547444 4.537773 2.084921 2.617834 4.030172 4.959480 4.305131 1.090372 3.913300 2.711363 4.556919 2.164441 4.870798 3.513171 5.241195 1.757914 0.000000 4.890660 1.010303 5.474926 3.200173 4.550277 2.411309 2.134325 5.955773 2.000746 4.265627 3.032130 6.152594 3.707689 2.940909 2.317997 6.987709 5.536122 0.000000 4.890690 5.474961 1.010301 3.200193 2.411332 4.550308 5.955772 2.134343 4.265656 2.000756 6.152595 3.032334 3.707719 5.536057 6.987703 2.317911 2.940859 6.262006 0.000000 6.453261 2.783888 4.432068 2.845226 4.850118 4.172217 2.171787 4.173342 3.038343 3.880798 1.092498 3.600916 4.845365 2.521499 3.073913 5.224960 3.923843 3.462421 5.300616 0.000000 7.899971 3.430616 5.850004 4.148131 6.391647 5.413494 2.158837 5.351270 4.200490 5.352539 1.093780 4.839542 6.289810 2.489950 2.497882 6.319784 4.823073 3.967100 6.793197 1.772131 0.000000 6.893591 2.774323 5.968947 4.011601 5.885657 4.502949 2.171741 5.877207 3.598858 5.161618 1.093459 5.370691 5.495911 3.074500 2.510530 6.944400 5.538702 2.958650 6.825139 1.775189 1.772734 0.000000 7.900202 5.850134 3.430616 4.148212 5.413634 6.391854 5.351242 2.158831 5.352734 4.200515 4.839776 1.093780 6.290005 4.822773 6.319671 2.497842 2.489961 6.793275 3.967236 3.953920 4.856213 5.699170 0.000000 6.453635 4.432150 2.783937 2.845296 4.172475 4.850409 4.173116 2.171796 3.881045 3.038394 3.600772 1.092495 4.845679 3.923349 5.224688 3.073908 2.521505 5.300625 3.462706 2.572215 3.953462 4.323202 1.772130 0.000000 6.893846 5.968959 2.774303 4.011588 4.503090 5.885820 5.876994 2.171738 5.161748 3.598804 5.370506 1.093460 5.496098 5.538302 6.944152 2.510522 3.074504 6.825069 2.958909 4.323089 5.698743 6.040823 1.772733 1.775188 0.000000 C7H12ClN5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189.56139999999994 AuxInfo=1/0/N:7;8;9;10;11;12;13;1;2;3;4;5;6;14;15;16;17;18;19;20;21;22;23;24;25/rA:25nCl0N0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.7132,-.0001,.3389;.5598,2.3119,-.4091;.56,-2.3119,-.4089;.6319,0,-.4163;-1.4171,-1.189,-.0534;-1.4172,1.1889,-.0536;2.0129,2.4686,-.4903;2.0131,-2.4685,-.4903;-.0701,1.1332,-.2883;-.07,-1.1332,-.288;2.7165,2.2885,.8531;2.7169,-2.2883,.8529;-1.9668,-.0001,.0383;2.3983,1.7566,-1.2207;2.1952,3.4698,-.883;2.1953,-3.4697,-.883;2.3983,-1.7566,-1.2209;.0037,3.131,-.2076;.004,-3.131,-.2076;2.5442,1.2863,1.2523;3.7941,2.4282,.7288;2.3574,3.0206,1.5817;3.7946,-2.428,.7284;2.5447,-1.286,1.252;2.358,-3.0202,1.5816; 0.8071722 0.5083460 0.3325252 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 366 RedAO= T EigKep= 2.23D-05 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 377 377 377 377 377 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -1008.19196357948 -1008.19196358 1 1.004758529387e+03 -4.172144548116e+03 1.257979178979e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324326197 LenY= 11324182115 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT86.100S 2023-03-12T21:48:32.000 -101.56046 -14.34291 -14.34291 -14.31863 -14.31862 -14.30953 -10.30794 -10.29291 -10.29290 -10.20270 -10.20270 -10.15484 -10.15484 -9.47555 -7.23984 -7.23075 -7.22988 -1.04720 -0.97679 -0.95544 -0.89570 -0.88354 -0.84301 -0.75821 -0.75675 -0.67742 -0.66660 -0.62787 -0.60914 -0.57113 -0.56835 -0.49691 -0.49215 -0.47823 -0.46727 -0.44453 -0.43582 -0.43030 -0.42169 -0.41234 -0.39327 -0.37568 -0.37375 -0.37020 -0.35699 -0.35026 -0.34492 -0.33252 -0.30905 -0.29002 -0.28047 -0.25379 -0.24786 -0.03155 -0.01696 0.00159 0.00791 0.01855 0.01979 0.02434 0.03930 0.04240 0.04641 0.04655 0.05509 0.06739 0.07116 0.07972 0.08044 0.08379 0.08787 0.08964 0.09880 0.10099 0.11050 0.11210 0.11982 0.12723 0.12742 0.13326 0.13497 0.13814 0.14577 0.15963 0.16327 0.16526 0.17336 0.17361 0.18315 0.18583 0.18653 0.19494 0.19688 0.20124 0.21121 0.21481 0.22034 0.22491 0.22903 0.22944 0.23432 0.23502 0.23623 0.24195 0.24917 0.25129 0.25459 0.26288 0.27108 0.27649 0.28202 0.28642 0.29281 0.29625 0.30258 0.30457 0.30988 0.31798 0.32165 0.33357 0.34411 0.34646 0.34982 0.35667 0.36423 0.36434 0.37368 0.38763 0.40777 0.40966 0.41833 0.42734 0.44874 0.45332 0.45780 0.46629 0.48539 0.48651 0.49972 0.51922 0.53066 0.54755 0.56177 0.57193 0.57194 0.58996 0.60686 0.61541 0.62332 0.63404 0.64795 0.64999 0.66476 0.66938 0.67998 0.68973 0.69468 0.70075 0.71407 0.71498 0.72489 0.72857 0.73753 0.76143 0.76859 0.78465 0.78938 0.80828 0.81793 0.83818 0.83873 0.85264 0.86138 0.86599 0.86871 0.88285 0.89179 0.89582 0.90504 0.91650 0.92117 0.93670 0.94565 0.94802 0.95892 0.96860 0.97549 0.98989 1.00121 1.01515 1.03825 1.05407 1.06950 1.11580 1.11700 1.12146 1.14584 1.17153 1.17906 1.22533 1.22866 1.23993 1.24528 1.29080 1.32009 1.32737 1.33599 1.37325 1.37768 1.38552 1.41193 1.41257 1.41781 1.42291 1.47420 1.47670 1.52525 1.54705 1.55027 1.56036 1.56368 1.57761 1.58868 1.59846 1.60686 1.61356 1.62826 1.65583 1.66229 1.67507 1.67902 1.70199 1.71445 1.72010 1.73187 1.75462 1.75987 1.77356 1.78178 1.78598 1.79735 1.80721 1.84244 1.88815 1.91327 1.94696 1.95277 1.95661 1.95864 2.00364 2.02185 2.02308 2.06855 2.11402 2.11744 2.15151 2.15557 2.16813 2.18213 2.19225 2.19296 2.22730 2.28255 2.31846 2.32212 2.32300 2.32839 2.34803 2.35227 2.36552 2.43648 2.43664 2.46106 2.47530 2.48627 2.48689 2.50408 2.51526 2.52235 2.53911 2.55319 2.57938 2.58686 2.59311 2.61122 2.61167 2.63517 2.63616 2.64677 2.66050 2.66760 2.69830 2.70504 2.72130 2.73488 2.74115 2.76579 2.80110 2.80740 2.81269 2.83193 2.85776 2.86085 2.87311 2.88588 2.89416 2.90552 2.93359 2.93700 2.94641 2.96994 2.97393 3.06205 3.20534 3.22758 3.24726 3.29572 3.31198 3.44422 3.52082 3.57263 3.60386 3.62407 3.63222 3.68113 3.73187 3.81389 3.81768 3.82274 3.83193 3.85014 3.87078 3.92567 3.92620 3.94287 3.95794 3.97060 4.22325 4.23777 4.30619 4.43748 4.45597 4.77617 4.79579 4.85897 4.87619 5.12919 5.24464 5.30572 9.77657 23.79961 23.85389 23.87120 23.88597 23.89448 23.97630 23.98906 25.82095 26.13945 26.61159 35.49565 35.60923 35.66839 35.71793 35.74356 215.76895 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl N N N N N C C C C C C C H H H H H H H H H H H H 0.378314 -0.289059 -0.289164 -0.273769 -0.125707 -0.125715 -0.175515 -0.175479 0.041140 0.041135 -0.430446 -0.430429 -0.443814 0.172497 0.171670 0.171667 0.172499 0.339025 0.339073 0.153441 0.158389 0.154211 0.158386 0.153438 0.154213 -0.00000 7.1771 -0.0001 -0.2149 7.1803 -92.3287 -65.5902 -86.9452 -0.0012 -0.2855 0.0019 -10.7073 16.0312 -5.3238 -0.0012 -0.2855 0.0019 47.8066 -0.0022 -0.5779 37.0435 -0.0023 -6.1712 -1.0877 -0.0015 -4.7306 -0.0003 -2504.0544 -1349.4297 -254.4081 -0.0042 -21.9818 -0.0127 0.0143 -9.7731 0.0020 -669.4387 -465.0649 -322.3239 0.0052 -14.3453 -0.0013 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA DAVIDVAR 2023-03-12T00:00:00.000 0 Wavefunction Simazine/ CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1008.1919636 RMSD=5.640e-09 Dipole=-2.8241394,-0.0081359,0.0669874 Quadrupole=-7.9577536,11.9139869,-3.9562333,-0.0437207,-0.2377493,0.272913 PG=C01 [X(C7H12Cl1N5)] 0 3.5959716713 0.0141864671 -0.3031134836 0 -0.6872972172 2.3029019575 0.4583064763 0 -0.6761546614 -2.3201927948 0.3780326572 0 -0.7537571789 -0.0089420277 0.4249492636 0 1.3003591419 -1.1867090465 0.0542954539 0 1.2946374217 1.1908681982 0.0956433071 0 -2.1412057454 2.4547301756 0.5330927077 0 -2.1292906178 -2.4815687479 0.447671934 0 -0.0536885049 1.1279633735 0.3209477646 0 -0.0482545367 -1.1381625563 0.2814155402 0 -2.8360181058 2.2963413968 -0.8175699229 0 -2.8252551613 -2.2797697789 -0.8965948501 0 1.8477017854 0.0049398944 -0.0133358907 0 -2.5293570137 1.7293069182 1.2486363346 0 -2.328335374 3.4485465402 0.9419339958 0 -2.3114778301 -3.4898819323 0.8217698716 0 -2.520764547 -1.7833303099 1.1880243991 0 -0.131976006 3.1266371928 0.2744821227 0 -0.1168539536 -3.1344111698 0.1660439735 0 -2.6588450496 1.3015395737 -1.2329371876 0 -3.9147790938 2.4313327231 -0.6975439283 0 -2.4742435239 3.0417426433 -1.531116824 0 -3.9033058168 -2.4241464963 -0.7811983716 0 -2.6530848038 -1.2702886839 -1.2771868762 0 -2.4600383661 -2.9981591953 -1.6356395811 Gaussian 16 12-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(C7H12ClN5)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189.56139999999994 AuxInfo=1/0/N:7;8;9;10;11;12;13;1;2;3;4;5;6;14;15;16;17;18;19;20;21;22;23;24;25/rA:25nCl0N0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.596,.0142,-.3031;-.6873,2.3029,.4583;-.6762,-2.3202,.378;-.7538,-.0089,.4249;1.3004,-1.1867,.0543;1.2946,1.1909,.0956;-2.1412,2.4547,.5331;-2.1293,-2.4816,.4477;-.0537,1.128,.3209;-.0483,-1.1382,.2814;-2.836,2.2963,-.8176;-2.8253,-2.2798,-.8966;1.8477,.0049,-.0133;-2.5294,1.7293,1.2486;-2.3283,3.4485,.9419;-2.3115,-3.4899,.8218;-2.5208,-1.7833,1.188;-.132,3.1266,.2745;-.1169,-3.1344,.166;-2.6588,1.3015,-1.2329;-3.9148,2.4313,-.6975;-2.4742,3.0417,-1.5311;-3.9033,-2.4241,-.7812;-2.6531,-1.2703,-1.2772;-2.46,-2.9982,-1.6356; oldchk=/home/davidvar/Almacen/Triazines/Simazine/gaussian/water/CONF3/opt-b3lyp #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Simazine/ CONF3 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 379 A 366 A 366 581 379 53 53 901.2343990460 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0203962990 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.915727 0.000000 4.915725 4.623805 0.000000 4.410301 2.313040 2.313029 0.000000 2.615287 4.036259 2.301347 2.396646 0.000000 2.615287 2.301349 4.036250 2.396645 2.377944 0.000000 6.290525 1.463726 4.997030 2.829556 5.033259 3.686967 0.000000 6.290557 4.997061 1.463727 2.829574 3.686991 5.033289 4.937052 0.000000 3.866519 1.341942 3.504355 1.339204 2.694857 1.368467 2.482548 4.165682 0.000000 3.866519 3.504367 1.341935 1.339207 1.368466 2.694857 4.165653 2.482558 2.266477 0.000000 6.844223 2.498981 5.235156 3.345743 5.477354 4.372453 1.527135 4.992868 3.225320 4.557983 0.000000 6.844458 5.235217 2.498988 3.345780 4.372604 5.477534 4.992737 1.527135 4.558140 3.225323 4.576806 0.000000 1.772147 3.453881 3.453876 2.638158 1.313082 1.313081 4.712901 4.712931 2.233431 2.233431 5.275845 5.276037 0.000000 6.547459 2.084902 4.537704 2.617771 4.959468 4.030167 1.090368 4.305005 2.711301 3.913281 2.164435 4.556563 4.870797 0.000000 6.960056 2.058981 6.027109 3.834162 5.953228 4.351925 1.090798 5.954005 3.308285 5.164586 2.163602 6.036615 5.496386 1.757914 0.000000 6.960016 6.027140 2.058970 3.834176 4.351895 5.953213 5.954052 1.090796 5.164584 3.308285 6.036800 2.163589 5.496358 5.241147 6.939489 0.000000 6.547444 4.537773 2.084921 2.617834 4.030172 4.959480 4.305131 1.090372 3.913300 2.711363 4.556919 2.164441 4.870798 3.513171 5.241195 1.757914 0.000000 4.890660 1.010303 5.474926 3.200173 4.550277 2.411309 2.134325 5.955773 2.000746 4.265627 3.032130 6.152594 3.707689 2.940909 2.317997 6.987709 5.536122 0.000000 4.890690 5.474961 1.010301 3.200193 2.411332 4.550308 5.955772 2.134343 4.265656 2.000756 6.152595 3.032334 3.707719 5.536057 6.987703 2.317911 2.940859 6.262006 0.000000 6.453261 2.783888 4.432068 2.845226 4.850118 4.172217 2.171787 4.173342 3.038343 3.880798 1.092498 3.600916 4.845365 2.521499 3.073913 5.224960 3.923843 3.462421 5.300616 0.000000 7.899971 3.430616 5.850004 4.148131 6.391647 5.413494 2.158837 5.351270 4.200490 5.352539 1.093780 4.839542 6.289810 2.489950 2.497882 6.319784 4.823073 3.967100 6.793197 1.772131 0.000000 6.893591 2.774323 5.968947 4.011601 5.885657 4.502949 2.171741 5.877207 3.598858 5.161618 1.093459 5.370691 5.495911 3.074500 2.510530 6.944400 5.538702 2.958650 6.825139 1.775189 1.772734 0.000000 7.900202 5.850134 3.430616 4.148212 5.413634 6.391854 5.351242 2.158831 5.352734 4.200515 4.839776 1.093780 6.290005 4.822773 6.319671 2.497842 2.489961 6.793275 3.967236 3.953920 4.856213 5.699170 0.000000 6.453635 4.432150 2.783937 2.845296 4.172475 4.850409 4.173116 2.171796 3.881045 3.038394 3.600772 1.092495 4.845679 3.923349 5.224688 3.073908 2.521505 5.300625 3.462706 2.572215 3.953462 4.323202 1.772130 0.000000 6.893846 5.968959 2.774303 4.011588 4.503090 5.885820 5.876994 2.171738 5.161748 3.598804 5.370506 1.093460 5.496098 5.538302 6.944152 2.510522 3.074504 6.825069 2.958909 4.323089 5.698743 6.040823 1.772733 1.775188 0.000000 C7H12ClN5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189.56139999999994 AuxInfo=1/0/N:7;8;9;10;11;12;13;1;2;3;4;5;6;14;15;16;17;18;19;20;21;22;23;24;25/rA:25nCl0N0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.7132,-.0001,.3389;.5598,2.3119,-.4091;.56,-2.3119,-.4089;.6319,0,-.4163;-1.4171,-1.189,-.0534;-1.4172,1.1889,-.0536;2.0129,2.4686,-.4903;2.0131,-2.4685,-.4903;-.0701,1.1332,-.2883;-.07,-1.1332,-.288;2.7165,2.2885,.8531;2.7169,-2.2883,.8529;-1.9668,-.0001,.0383;2.3983,1.7566,-1.2207;2.1952,3.4698,-.883;2.1953,-3.4697,-.883;2.3983,-1.7566,-1.2209;.0037,3.131,-.2076;.004,-3.131,-.2076;2.5442,1.2863,1.2523;3.7941,2.4282,.7288;2.3574,3.0206,1.5817;3.7946,-2.428,.7284;2.5447,-1.286,1.252;2.358,-3.0202,1.5816; 0.8071722 0.5083460 0.3325252 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 366 RedAO= T EigKep= 2.23D-05 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 377 377 377 377 377 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -1008.19196357948 -1008.19196358 1 1.004758529387e+03 -4.172144548116e+03 1.257979178979e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324326197 LenY= 11324182115 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0240 246.78 0.0465 0.000 52 55 0.26262 53 54 0.64842 -1008.00733326 2 Singlet-A 5.3076 233.60 0.0008 0.000 51 54 -0.24280 52 54 0.63423 53 55 0.18613 3 Singlet-A 5.5063 225.17 0.0099 0.000 51 54 0.65489 52 54 0.20145 53 55 0.16108 4 Singlet-A 5.6272 220.33 0.0027 0.000 50 54 0.66939 51 55 0.20686 5 Singlet-A 5.7466 215.75 0.2149 0.000 50 54 -0.18812 51 55 0.49902 52 55 -0.42265 53 54 0.15971 6 Singlet-A 5.7624 215.16 0.3232 0.000 52 54 -0.22343 53 55 0.64875 7 Singlet-A 5.9131 209.68 0.4251 0.000 51 55 0.43755 52 55 0.46651 53 54 -0.18944 53 56 0.17575 8 Singlet-A 5.9948 206.82 0.0269 0.000 52 55 -0.11515 52 58 0.10752 53 56 0.64645 53 57 -0.16156 9 Singlet-A 6.0679 204.33 0.0009 0.000 53 56 0.16826 53 57 0.65959 53 59 -0.12592 10 Singlet-A 6.1611 201.24 0.0042 0.000 52 56 0.64092 52 57 -0.16864 53 58 0.20753 PT2927.300S 2023-03-12T21:54:40.000 -101.56046 -14.34291 -14.34291 -14.31863 -14.31862 -14.30953 -10.30794 -10.29291 -10.29290 -10.20270 -10.20270 -10.15484 -10.15484 -9.47555 -7.23984 -7.23075 -7.22988 -1.04720 -0.97679 -0.95544 -0.89570 -0.88354 -0.84301 -0.75821 -0.75675 -0.67742 -0.66660 -0.62787 -0.60914 -0.57113 -0.56835 -0.49691 -0.49215 -0.47823 -0.46727 -0.44453 -0.43582 -0.43030 -0.42169 -0.41234 -0.39327 -0.37568 -0.37375 -0.37020 -0.35699 -0.35026 -0.34492 -0.33252 -0.30905 -0.29002 -0.28047 -0.25379 -0.24786 -0.03155 -0.01696 0.00159 0.00791 0.01855 0.01979 0.02434 0.03930 0.04240 0.04641 0.04655 0.05509 0.06739 0.07116 0.07972 0.08044 0.08379 0.08787 0.08964 0.09880 0.10099 0.11050 0.11210 0.11982 0.12723 0.12742 0.13326 0.13497 0.13814 0.14577 0.15963 0.16327 0.16526 0.17336 0.17361 0.18315 0.18583 0.18653 0.19494 0.19688 0.20124 0.21121 0.21481 0.22034 0.22491 0.22903 0.22944 0.23432 0.23502 0.23623 0.24195 0.24917 0.25129 0.25459 0.26288 0.27108 0.27649 0.28202 0.28642 0.29281 0.29625 0.30258 0.30457 0.30988 0.31798 0.32165 0.33357 0.34411 0.34646 0.34982 0.35667 0.36423 0.36434 0.37368 0.38763 0.40777 0.40966 0.41833 0.42734 0.44874 0.45332 0.45780 0.46629 0.48539 0.48651 0.49972 0.51922 0.53066 0.54755 0.56177 0.57193 0.57194 0.58996 0.60686 0.61541 0.62332 0.63404 0.64795 0.64999 0.66476 0.66938 0.67998 0.68973 0.69468 0.70075 0.71407 0.71498 0.72489 0.72857 0.73753 0.76143 0.76859 0.78465 0.78938 0.80828 0.81793 0.83818 0.83873 0.85264 0.86138 0.86599 0.86871 0.88285 0.89179 0.89582 0.90504 0.91650 0.92117 0.93670 0.94565 0.94802 0.95892 0.96860 0.97549 0.98989 1.00121 1.01515 1.03825 1.05407 1.06950 1.11580 1.11700 1.12146 1.14584 1.17153 1.17906 1.22533 1.22866 1.23993 1.24528 1.29080 1.32009 1.32737 1.33599 1.37325 1.37768 1.38552 1.41193 1.41257 1.41781 1.42291 1.47420 1.47670 1.52525 1.54705 1.55027 1.56036 1.56368 1.57761 1.58868 1.59846 1.60686 1.61356 1.62826 1.65583 1.66229 1.67507 1.67902 1.70199 1.71445 1.72010 1.73187 1.75462 1.75987 1.77356 1.78178 1.78598 1.79735 1.80721 1.84244 1.88815 1.91327 1.94696 1.95277 1.95661 1.95864 2.00364 2.02185 2.02308 2.06855 2.11402 2.11744 2.15151 2.15557 2.16813 2.18213 2.19225 2.19296 2.22730 2.28255 2.31846 2.32212 2.32300 2.32839 2.34803 2.35227 2.36552 2.43648 2.43664 2.46106 2.47530 2.48627 2.48689 2.50408 2.51526 2.52235 2.53911 2.55319 2.57938 2.58686 2.59311 2.61122 2.61167 2.63517 2.63616 2.64677 2.66050 2.66760 2.69830 2.70504 2.72130 2.73488 2.74115 2.76579 2.80110 2.80740 2.81269 2.83193 2.85776 2.86085 2.87311 2.88588 2.89416 2.90552 2.93359 2.93700 2.94641 2.96994 2.97393 3.06205 3.20534 3.22758 3.24726 3.29572 3.31198 3.44422 3.52082 3.57263 3.60386 3.62407 3.63222 3.68113 3.73187 3.81389 3.81768 3.82274 3.83193 3.85014 3.87078 3.92567 3.92620 3.94287 3.95794 3.97060 4.22325 4.23777 4.30619 4.43748 4.45597 4.77617 4.79579 4.85897 4.87619 5.12919 5.24464 5.30572 9.77657 23.79961 23.85389 23.87120 23.88597 23.89448 23.97630 23.98906 25.82095 26.13945 26.61159 35.49565 35.60923 35.66839 35.71793 35.74356 215.76895 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl N N N N N C C C C C C C H H H H H H H H H H H H 0.378314 -0.289059 -0.289164 -0.273769 -0.125707 -0.125715 -0.175515 -0.175479 0.041140 0.041135 -0.430446 -0.430429 -0.443814 0.172497 0.171670 0.171667 0.172499 0.339025 0.339073 0.153441 0.158389 0.154211 0.158386 0.153438 0.154213 -0.00000 7.1771 -0.0001 -0.2149 7.1803 -92.3287 -65.5902 -86.9452 -0.0012 -0.2855 0.0019 -10.7073 16.0312 -5.3238 -0.0012 -0.2855 0.0019 47.8066 -0.0022 -0.5779 37.0435 -0.0023 -6.1712 -1.0877 -0.0015 -4.7306 -0.0003 -2504.0544 -1349.4297 -254.4081 -0.0042 -21.9818 -0.0127 0.0143 -9.7731 0.0020 -669.4387 -465.0649 -322.3239 0.0052 -14.3453 -0.0013 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA DAVIDVAR 2023-03-12T00:00:00.000 0 Electronic spectrum Simazine/ CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1008.1919636 RMSD=5.641e-09 PG=C01 [X(C7H12Cl1N5)] 0 3.5959716713 0.0141864671 -0.3031134836 0 -0.6872972172 2.3029019575 0.4583064763 0 -0.6761546614 -2.3201927948 0.3780326572 0 -0.7537571789 -0.0089420277 0.4249492636 0 1.3003591419 -1.1867090465 0.0542954539 0 1.2946374217 1.1908681982 0.0956433071 0 -2.1412057454 2.4547301756 0.5330927077 0 -2.1292906178 -2.4815687479 0.447671934 0 -0.0536885049 1.1279633735 0.3209477646 0 -0.0482545367 -1.1381625563 0.2814155402 0 -2.8360181058 2.2963413968 -0.8175699229 0 -2.8252551613 -2.2797697789 -0.8965948501 0 1.8477017854 0.0049398944 -0.0133358907 0 -2.5293570137 1.7293069182 1.2486363346 0 -2.328335374 3.4485465402 0.9419339958 0 -2.3114778301 -3.4898819323 0.8217698716 0 -2.520764547 -1.7833303099 1.1880243991 0 -0.131976006 3.1266371928 0.2744821227 0 -0.1168539536 -3.1344111698 0.1660439735 0 -2.6588450496 1.3015395737 -1.2329371876 0 -3.9147790938 2.4313327231 -0.6975439283 0 -2.4742435239 3.0417426433 -1.531116824 0 -3.9033058168 -2.4241464963 -0.7811983716 0 -2.6530848038 -1.2702886839 -1.2771868762 0 -2.4600383661 -2.9981591953 -1.6356395811 Gaussian 16 12-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(C7H12ClN5)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189.56139999999994 AuxInfo=1/0/N:7;8;9;10;11;12;13;1;2;3;4;5;6;14;15;16;17;18;19;20;21;22;23;24;25/rA:25nCl0N0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.596,.0142,-.3031;-.6873,2.3029,.4583;-.6762,-2.3202,.378;-.7538,-.0089,.4249;1.3004,-1.1867,.0543;1.2946,1.1909,.0956;-2.1412,2.4547,.5331;-2.1293,-2.4816,.4477;-.0537,1.128,.3209;-.0483,-1.1382,.2814;-2.836,2.2963,-.8176;-2.8253,-2.2798,-.8966;1.8477,.0049,-.0133;-2.5294,1.7293,1.2486;-2.3283,3.4485,.9419;-2.3115,-3.4899,.8218;-2.5208,-1.7833,1.188;-.132,3.1266,.2745;-.1169,-3.1344,.166;-2.6588,1.3015,-1.2329;-3.9148,2.4313,-.6975;-2.4742,3.0417,-1.5311;-3.9033,-2.4241,-.7812;-2.6531,-1.2703,-1.2772;-2.46,-2.9982,-1.6356; oldchk=/home/davidvar/Almacen/Triazines/Simazine/gaussian/water/CONF3/opt-b3lyp #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Simazine/ CONF3 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 701 A 623 A 623 903 701 53 53 901.2343990460 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0203962990 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.915727 0.000000 4.915725 4.623805 0.000000 4.410301 2.313040 2.313029 0.000000 2.615287 4.036259 2.301347 2.396646 0.000000 2.615287 2.301349 4.036250 2.396645 2.377944 0.000000 6.290525 1.463726 4.997030 2.829556 5.033259 3.686967 0.000000 6.290557 4.997061 1.463727 2.829574 3.686991 5.033289 4.937052 0.000000 3.866519 1.341942 3.504355 1.339204 2.694857 1.368467 2.482548 4.165682 0.000000 3.866519 3.504367 1.341935 1.339207 1.368466 2.694857 4.165653 2.482558 2.266477 0.000000 6.844223 2.498981 5.235156 3.345743 5.477354 4.372453 1.527135 4.992868 3.225320 4.557983 0.000000 6.844458 5.235217 2.498988 3.345780 4.372604 5.477534 4.992737 1.527135 4.558140 3.225323 4.576806 0.000000 1.772147 3.453881 3.453876 2.638158 1.313082 1.313081 4.712901 4.712931 2.233431 2.233431 5.275845 5.276037 0.000000 6.547459 2.084902 4.537704 2.617771 4.959468 4.030167 1.090368 4.305005 2.711301 3.913281 2.164435 4.556563 4.870797 0.000000 6.960056 2.058981 6.027109 3.834162 5.953228 4.351925 1.090798 5.954005 3.308285 5.164586 2.163602 6.036615 5.496386 1.757914 0.000000 6.960016 6.027140 2.058970 3.834176 4.351895 5.953213 5.954052 1.090796 5.164584 3.308285 6.036800 2.163589 5.496358 5.241147 6.939489 0.000000 6.547444 4.537773 2.084921 2.617834 4.030172 4.959480 4.305131 1.090372 3.913300 2.711363 4.556919 2.164441 4.870798 3.513171 5.241195 1.757914 0.000000 4.890660 1.010303 5.474926 3.200173 4.550277 2.411309 2.134325 5.955773 2.000746 4.265627 3.032130 6.152594 3.707689 2.940909 2.317997 6.987709 5.536122 0.000000 4.890690 5.474961 1.010301 3.200193 2.411332 4.550308 5.955772 2.134343 4.265656 2.000756 6.152595 3.032334 3.707719 5.536057 6.987703 2.317911 2.940859 6.262006 0.000000 6.453261 2.783888 4.432068 2.845226 4.850118 4.172217 2.171787 4.173342 3.038343 3.880798 1.092498 3.600916 4.845365 2.521499 3.073913 5.224960 3.923843 3.462421 5.300616 0.000000 7.899971 3.430616 5.850004 4.148131 6.391647 5.413494 2.158837 5.351270 4.200490 5.352539 1.093780 4.839542 6.289810 2.489950 2.497882 6.319784 4.823073 3.967100 6.793197 1.772131 0.000000 6.893591 2.774323 5.968947 4.011601 5.885657 4.502949 2.171741 5.877207 3.598858 5.161618 1.093459 5.370691 5.495911 3.074500 2.510530 6.944400 5.538702 2.958650 6.825139 1.775189 1.772734 0.000000 7.900202 5.850134 3.430616 4.148212 5.413634 6.391854 5.351242 2.158831 5.352734 4.200515 4.839776 1.093780 6.290005 4.822773 6.319671 2.497842 2.489961 6.793275 3.967236 3.953920 4.856213 5.699170 0.000000 6.453635 4.432150 2.783937 2.845296 4.172475 4.850409 4.173116 2.171796 3.881045 3.038394 3.600772 1.092495 4.845679 3.923349 5.224688 3.073908 2.521505 5.300625 3.462706 2.572215 3.953462 4.323202 1.772130 0.000000 6.893846 5.968959 2.774303 4.011588 4.503090 5.885820 5.876994 2.171738 5.161748 3.598804 5.370506 1.093460 5.496098 5.538302 6.944152 2.510522 3.074504 6.825069 2.958909 4.323089 5.698743 6.040823 1.772733 1.775188 0.000000 C7H12ClN5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189.56139999999994 AuxInfo=1/0/N:7;8;9;10;11;12;13;1;2;3;4;5;6;14;15;16;17;18;19;20;21;22;23;24;25/rA:25nCl0N0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.7132,-.0001,.3389;.5598,2.3119,-.4091;.56,-2.3119,-.4089;.6319,0,-.4163;-1.4171,-1.189,-.0534;-1.4172,1.1889,-.0536;2.0129,2.4686,-.4903;2.0131,-2.4685,-.4903;-.0701,1.1332,-.2883;-.07,-1.1332,-.288;2.7165,2.2885,.8531;2.7169,-2.2883,.8529;-1.9668,-.0001,.0383;2.3983,1.7566,-1.2207;2.1952,3.4698,-.883;2.1953,-3.4697,-.883;2.3983,-1.7566,-1.2209;.0037,3.131,-.2076;.004,-3.131,-.2076;2.5442,1.2863,1.2523;3.7941,2.4282,.7288;2.3574,3.0206,1.5817;3.7946,-2.428,.7284;2.5447,-1.286,1.252;2.358,-3.0202,1.5816; 0.8071722 0.5083460 0.3325252 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 623 RedAO= T EigKep= 1.29D-05 NBF= 623 NBsUse= 623 1.00D-06 EigRej= -1.00D+00 NBFU= 623 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 695 695 695 695 695 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -1008.19543414510 -1008.23423474128 -0.038800596182 -1008.23413544840 0.000099292878 -1008.23452478940 -0.000389340995 -1008.23453451002 -0.000009720625 -1008.23453684801 -0.000002337989 -1008.23453701832 -0.000000170312 -1008.23453702905 -0.000000010729 -1008.23453703124 -0.000000002189 -1008.23453703135 -0.000000000109 -1008.23453703 10 1.004589603535e+03 -4.172277034895e+03 1.258238018158e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323625861 LenY= 11323133759 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT2506.600S 2023-03-12T21:59:54.000 -101.55889 -14.34129 -14.34129 -14.31612 -14.31611 -14.30719 -10.30468 -10.28957 -10.28956 -10.20113 -10.20113 -10.15361 -10.15361 -9.47405 -7.23758 -7.22962 -7.22881 -1.04255 -0.97376 -0.95184 -0.89238 -0.87989 -0.84009 -0.75682 -0.75523 -0.67491 -0.66449 -0.62601 -0.60712 -0.56800 -0.56631 -0.49423 -0.49059 -0.47656 -0.46577 -0.44292 -0.43451 -0.42943 -0.42086 -0.41130 -0.39177 -0.37483 -0.37326 -0.36963 -0.35591 -0.34993 -0.34458 -0.33190 -0.30816 -0.28853 -0.27879 -0.25330 -0.24712 -0.03150 -0.01563 0.00070 0.00598 0.01705 0.01829 0.02345 0.03699 0.04110 0.04467 0.04559 0.05446 0.06569 0.06904 0.07773 0.07927 0.08183 0.08604 0.08786 0.09627 0.09841 0.10926 0.10982 0.11765 0.12378 0.12657 0.12977 0.13356 0.13398 0.14151 0.15587 0.15601 0.16195 0.16777 0.16851 0.17812 0.17895 0.18165 0.18847 0.19078 0.19519 0.20178 0.20759 0.21040 0.21480 0.22041 0.22113 0.22590 0.22654 0.22902 0.23157 0.23809 0.24075 0.24599 0.25240 0.26132 0.26230 0.27224 0.27455 0.27615 0.28624 0.28965 0.29193 0.29714 0.30221 0.30828 0.31687 0.32099 0.32105 0.32904 0.33094 0.33520 0.33968 0.34375 0.34494 0.35394 0.35717 0.36832 0.36938 0.36949 0.38064 0.38092 0.39009 0.39300 0.39754 0.41341 0.41385 0.42203 0.43393 0.44118 0.44584 0.45727 0.46342 0.47559 0.48898 0.49346 0.50806 0.51707 0.52264 0.52320 0.52934 0.54235 0.54677 0.55991 0.56273 0.56829 0.57392 0.57514 0.58635 0.60045 0.60629 0.60741 0.60934 0.61520 0.62119 0.62466 0.63246 0.63569 0.64238 0.64995 0.65394 0.65430 0.66739 0.67133 0.67253 0.67592 0.67937 0.68831 0.69442 0.69816 0.70428 0.71233 0.71501 0.71812 0.72670 0.73389 0.74977 0.75187 0.75294 0.75990 0.76026 0.77393 0.78630 0.78714 0.79709 0.80867 0.82077 0.83076 0.83081 0.84637 0.85484 0.86336 0.87817 0.88537 0.89249 0.90660 0.91367 0.92172 0.92542 0.93382 0.94539 0.94852 0.95565 0.96206 0.96795 0.98634 1.00264 1.00291 1.01807 1.02405 1.02418 1.04694 1.06325 1.06982 1.09086 1.09406 1.09785 1.11019 1.11802 1.12983 1.13007 1.13354 1.14108 1.14351 1.15442 1.15628 1.16023 1.17190 1.17530 1.17644 1.18150 1.19705 1.19825 1.20327 1.21123 1.22191 1.22472 1.23729 1.23795 1.24523 1.25152 1.26579 1.28240 1.28418 1.28827 1.30423 1.31873 1.32047 1.33001 1.33177 1.33790 1.35858 1.38009 1.38855 1.40229 1.40502 1.41121 1.42022 1.43574 1.43627 1.45220 1.45258 1.45704 1.47151 1.47737 1.49972 1.50077 1.50525 1.51876 1.52407 1.52630 1.54810 1.56247 1.57038 1.59238 1.59425 1.60689 1.61127 1.64137 1.64445 1.67583 1.68311 1.69955 1.72241 1.73520 1.74380 1.75625 1.76189 1.78319 1.80064 1.80827 1.81062 1.82560 1.83253 1.86368 1.88503 1.89866 1.90725 1.92227 1.94380 1.95042 1.96305 1.96451 1.99262 1.99654 2.01180 2.03603 2.05088 2.05990 2.06970 2.08050 2.10611 2.12878 2.14345 2.14596 2.15015 2.16390 2.16512 2.17587 2.20172 2.20310 2.20570 2.21160 2.25120 2.25648 2.25956 2.27857 2.28275 2.29692 2.32941 2.35122 2.35165 2.38149 2.43121 2.43235 2.46639 2.47158 2.47544 2.49930 2.53975 2.54577 2.55484 2.58127 2.60194 2.60482 2.64792 2.68974 2.69179 2.71035 2.71170 2.71748 2.73077 2.75888 2.76793 2.77735 2.77759 2.81373 2.82731 2.82984 2.84285 2.87389 2.88041 2.89155 2.90764 2.91416 2.92636 2.94354 2.96310 2.96926 2.97581 2.98529 2.98743 3.03264 3.05081 3.05147 3.05968 3.06232 3.07459 3.13685 3.14160 3.15485 3.16592 3.18408 3.19476 3.20731 3.21080 3.21756 3.24342 3.25735 3.26678 3.26692 3.28187 3.29046 3.30524 3.30806 3.31172 3.32595 3.34132 3.34796 3.36584 3.38966 3.39861 3.41093 3.42374 3.44924 3.47342 3.47950 3.50675 3.52543 3.53870 3.57070 3.57212 3.61011 3.61904 3.64703 3.66515 3.67394 3.68545 3.69267 3.71264 3.72033 3.73628 3.75875 3.80500 3.80584 3.84097 3.86676 3.87020 3.91484 3.92458 3.94934 3.98112 4.01173 4.01861 4.02653 4.03919 4.06907 4.08415 4.09085 4.10842 4.11197 4.12410 4.14639 4.15802 4.18320 4.18410 4.20047 4.22105 4.23063 4.23748 4.25220 4.26445 4.26852 4.27834 4.30997 4.31676 4.32455 4.32759 4.34106 4.34413 4.35185 4.36179 4.37000 4.39793 4.40456 4.44925 4.45231 4.45998 4.48168 4.48545 4.49662 4.52288 4.53706 4.56224 4.56515 4.56643 4.58887 4.61144 4.61250 4.61658 4.63859 4.67619 4.68892 4.69107 4.71585 4.72880 4.73981 4.75492 4.78820 4.80606 4.82993 4.84713 4.88722 4.93176 4.95379 4.98029 4.98384 5.06094 5.13067 5.14420 5.15658 5.17086 5.18264 5.22066 5.25532 5.26124 5.26886 5.29104 5.32710 5.38182 5.48527 5.49291 5.53088 5.53513 5.58680 5.68124 5.76071 5.76088 5.79238 5.79680 5.80752 5.84775 5.86682 5.95338 6.01035 6.03233 6.11720 6.24855 6.28471 6.29104 6.56376 6.59889 7.11330 7.15847 7.21716 7.21778 7.21888 7.23304 7.30998 7.32607 7.35273 7.35860 7.39515 7.40035 7.41659 7.44905 7.51021 7.51619 7.58274 7.62610 7.69506 7.69851 7.84736 7.86971 7.88754 7.90381 7.94843 7.95928 8.04376 8.08381 8.20162 8.24799 8.26435 8.27528 8.28641 8.29270 8.39270 8.39553 10.03489 10.36217 10.36918 10.38158 10.41552 10.44652 10.49181 10.55791 10.58201 10.59541 10.60879 10.71494 10.71626 10.76966 10.82573 10.83251 10.87461 11.02730 11.09074 11.19262 11.28892 11.34297 11.37997 11.48476 11.54887 11.77472 24.30202 24.30312 24.49275 24.49663 25.03452 25.19152 25.23106 25.94161 26.73224 28.12010 36.16637 36.18011 36.29214 36.29762 36.42025 216.06983 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl N N N N N C C C C C C C H H H H H H H H H H H H -0.578969 -0.853286 -0.853257 -1.010636 -0.926793 -0.926793 0.089438 0.089410 1.488996 1.488971 -0.461518 -0.461532 0.726518 0.173412 0.147562 0.147557 0.173417 0.269304 0.269316 0.191187 0.156872 0.156372 0.156872 0.191208 0.156371 -0.00000 7.0811 -0.0001 -0.2462 7.0853 -91.8791 -65.3052 -86.6196 -0.0012 -0.3649 0.0018 -10.6111 15.9627 -5.3516 -0.0012 -0.3649 0.0018 44.8558 -0.0022 -0.7958 36.2713 -0.0023 -6.0657 -1.2886 -0.0015 -5.0212 -0.0003 -2496.7580 -1348.0807 -253.3598 -0.0039 -22.5084 -0.0127 0.0139 -10.3192 0.0018 -668.8662 -463.9036 -321.0131 0.0051 -14.5014 -0.0013 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA DAVIDVAR 2023-03-12T00:00:00.000 0 Single Point Simazine/ CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1008.234537 RMSD=6.605e-09 Dipole=-2.7864433,-0.0082575,0.0795363 Quadrupole=-7.8854718,11.8631001,-3.9776283,-0.0424024,-0.296226,0.2723108 PG=C01 [X(C7H12Cl1N5)] 0 3.5959716713 0.0141864671 -0.3031134836 0 -0.6872972172 2.3029019575 0.4583064763 0 -0.6761546614 -2.3201927948 0.3780326572 0 -0.7537571789 -0.0089420277 0.4249492636 0 1.3003591419 -1.1867090465 0.0542954539 0 1.2946374217 1.1908681982 0.0956433071 0 -2.1412057454 2.4547301756 0.5330927077 0 -2.1292906178 -2.4815687479 0.447671934 0 -0.0536885049 1.1279633735 0.3209477646 0 -0.0482545367 -1.1381625563 0.2814155402 0 -2.8360181058 2.2963413968 -0.8175699229 0 -2.8252551613 -2.2797697789 -0.8965948501 0 1.8477017854 0.0049398944 -0.0133358907 0 -2.5293570137 1.7293069182 1.2486363346 0 -2.328335374 3.4485465402 0.9419339958 0 -2.3114778301 -3.4898819323 0.8217698716 0 -2.520764547 -1.7833303099 1.1880243991 0 -0.131976006 3.1266371928 0.2744821227 0 -0.1168539536 -3.1344111698 0.1660439735 0 -2.6588450496 1.3015395737 -1.2329371876 0 -3.9147790938 2.4313327231 -0.6975439283 0 -2.4742435239 3.0417426433 -1.531116824 0 -3.9033058168 -2.4241464963 -0.7811983716 0 -2.6530848038 -1.2702886839 -1.2771868762 0 -2.4600383661 -2.9981591953 -1.6356395811