Gaussian 16 GINC-CIBELES2-196 APULGAR Optimization tebuthiuronCONF4 water EM64L-G16RevC.01 21-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 434 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(C9H16N4OS)] C1[X(C9H16N4OS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.1874999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;3;4;5;6;2;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0O0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4116,.6757,-.3769;2.1605,1.2247,-.8401;-1.5859,-1.2134,.9187;1.8888,-.5368,.6233;-.237,-1.4179,1.1221;4.0086,.1097,-.1366;-3.2541,.2602,-.2134;-1.8562,-.1833,.1727;-3.498,1.6928,.3102;-4.293,-.6913,.4031;-3.3917,.2408,-1.7516;.5077,-.5229,.5202;2.5083,-1.5593,1.4837;2.6735,.3156,-.1673;4.8808,.9267,-.9708;-2.8031,2.4111,-.1369;-4.5152,2.0089,.0575;-3.3833,1.7366,1.398;-4.23,-.6978,1.4946;-5.2964,-.3598,.1184;-4.1557,-1.7161,.0471;-2.6975,.9399,-2.2293;-3.1979,-.7604,-2.1496;-4.4082,.5334,-2.0336;1.7578,-1.9335,2.174;3.3175,-1.1087,2.0605;2.8917,-2.3944,.8897;4.3935,-.7287,.2716;4.6791,.7755,-2.0364;5.9132,.6476,-.7613;4.7464,1.9862,-.7408; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4200550/Gau-22965.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4200550/" oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/te chk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/tebut #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,71=1,72=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 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=2,14=-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 tebuthiuron CONF4 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 26 27 28 29 30 31 32 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 3 4 4 4 5 6 6 6 7 7 7 7 9 9 9 10 10 10 11 11 11 13 13 13 15 15 15 8 12 14 5 8 12 13 14 12 14 15 28 8 9 10 11 16 17 18 19 20 21 22 23 24 25 26 27 29 30 31 1.7683 1.7569 1.2418 1.3794 1.3002 1.385 1.473 1.4027 1.3108 1.3513 1.4574 1.0088 1.5166 1.5446 1.5378 1.5445 1.0949 1.0948 1.0947 1.0934 1.0944 1.0935 1.0949 1.0947 1.0947 1.0862 1.0911 1.0941 1.0951 1.0898 1.0925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 8 5 12 12 13 3 14 14 15 8 8 8 9 9 10 1 1 3 7 7 7 16 16 17 7 7 7 19 19 20 7 7 7 22 22 23 1 1 4 4 4 4 25 25 26 2 2 4 6 6 6 29 29 30 1 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 12 8 13 14 14 12 15 28 28 9 10 11 10 11 11 3 7 7 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 4 5 5 25 26 27 26 27 27 4 6 6 29 30 31 30 31 31 86.409 113.9177 118.0268 120.6476 121.0535 112.7443 119.5255 120.8502 117.9851 109.2948 109.855 109.3892 109.3501 109.5882 109.3503 113.1608 122.1276 124.7107 111.706 109.6474 110.9443 107.8165 108.2456 108.3685 111.4081 109.1273 111.3799 108.3151 108.193 108.32 111.7156 110.968 109.6232 108.2501 107.7987 108.3717 124.52 113.7678 121.7024 108.6469 109.5102 111.1043 108.5907 108.916 110.0204 121.2743 122.1453 116.5694 111.6737 108.2596 110.4647 109.0398 108.4254 108.9322 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 12 12 8 8 8 5 5 13 13 14 14 12 12 12 14 14 14 12 12 13 13 3 3 15 15 28 28 14 14 14 28 28 28 9 9 10 10 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 12 12 5 8 8 12 12 12 12 13 13 13 13 13 13 14 14 14 14 12 12 14 14 14 14 15 15 15 15 15 15 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 3 7 4 5 12 1 7 1 5 1 5 25 26 27 25 26 27 2 6 2 6 1 4 2 4 2 4 29 30 31 29 30 31 1 3 1 3 1 3 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 -0.0737 -179.7378 -178.6995 0.1736 0.1733 -0.0362 179.6178 176.1602 -2.6276 -9.7685 171.4437 -19.4842 -137.9432 100.3162 166.4697 48.0107 -73.7299 9.9377 -171.2409 -176.1719 2.6495 -0.231 178.6777 -3.3997 177.7901 -168.5145 12.6753 -63.155 176.7935 57.5978 102.3829 -17.6686 -136.8643 -60.6349 119.7408 179.3872 -0.2371 59.3505 -120.2738 62.0252 -178.5161 -58.8511 -177.6871 -58.2284 61.4366 -57.8379 61.6208 -178.7142 60.3656 179.9183 -60.5402 -59.5787 59.9741 179.5155 -179.5741 -60.0213 59.5201 -62.1477 58.7573 178.4257 57.6575 178.5626 -61.7691 177.5067 -61.5883 58.08 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 449 A 434 A 682 449 1160.8904071510 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 434 RedAO= T EigKep= 2.02D-06 NBF= 434 NBsUse= 434 1.00D-06 EigRej= -1.00D+00 NBFU= 434 Berny optimization. local minimum Step number 18 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00139 0.00232 0.00234 0.00262 0.00298 0.00722 0.01029 0.01238 0.01497 0.01604 0.02089 0.02344 0.02423 0.03875 0.04902 0.05223 0.05359 0.05383 0.05385 0.05598 0.05603 0.05675 0.05724 0.06048 0.07335 0.07344 0.07617 0.07680 0.14939 0.15160 0.15654 0.15927 0.15964 0.15982 0.15989 0.15998 0.16000 0.16002 0.16003 0.16008 0.16016 0.16035 0.16065 0.16113 0.16238 0.16584 0.21814 0.24454 0.24595 0.24929 0.24978 0.25569 0.27618 0.27682 0.28076 0.28987 0.29533 0.31050 0.33037 0.33739 0.34208 0.34266 0.34270 0.34279 0.34279 0.34286 0.34329 0.34409 0.34427 0.34445 0.34477 0.34608 0.34801 0.34862 0.35239 0.36367 0.37914 0.43869 0.46340 0.47345 0.51015 0.53381 0.59633 0.61960 0.65399 0.88365 -6.58188321e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.33633 3.31541 2.34320 2.60475 2.44986 2.61702 2.78617 2.64991 2.47115 2.54476 2.75691 1.90401 2.86446 2.91662 2.90420 2.91897 2.06664 2.06585 2.06611 2.06423 2.06570 2.06330 2.06608 2.06606 2.06623 2.05006 2.05829 2.06457 2.06449 2.05683 2.06230 1.51248 1.99092 2.05489 2.10524 2.11343 1.96988 2.10166 2.11285 2.06268 1.91182 1.92115 1.90173 1.90775 1.91324 1.90812 1.97069 2.12830 2.18389 1.95122 1.91054 1.93630 1.88042 1.89096 1.89265 1.94390 1.90043 1.94610 1.89053 1.89151 1.88984 1.94840 1.93508 1.91057 1.89137 1.88398 1.89289 2.17691 1.98081 2.12514 1.89740 1.91135 1.93975 1.88810 1.90227 1.92400 2.11127 2.13301 2.03885 1.94250 1.88539 1.93393 1.90273 1.89754 1.90114 -0.00090 -3.11772 -3.11112 0.00294 0.00357 -0.00123 3.11466 3.05391 -0.05799 -0.23469 2.93660 -0.42500 -2.48456 1.66867 2.86432 0.80477 -1.32519 0.22695 -2.92473 -3.06663 0.06488 -0.00424 3.11074 -0.00366 -3.13504 -3.02569 0.12612 -1.08488 3.11007 1.02884 1.94052 -0.14772 -2.22894 -0.96745 2.20204 -3.06554 0.10396 1.12541 -1.98828 1.09213 -3.10886 -1.02081 -3.08481 -1.00261 1.08543 -0.99367 1.08853 -3.10661 1.05108 3.13473 -1.06432 -1.04946 1.03419 3.11832 3.13944 -1.06010 1.02404 -1.08790 1.02279 3.11040 1.00409 3.11477 -1.08080 3.09500 -1.07749 1.01012 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 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2.78617 2.64989 2.47114 2.54476 2.75690 1.90401 2.86448 2.91664 2.90419 2.91897 2.06663 2.06585 2.06611 2.06423 2.06570 2.06330 2.06607 2.06606 2.06623 2.05005 2.05829 2.06457 2.06448 2.05683 2.06229 1.51247 1.99090 2.05490 2.10525 2.11344 1.96988 2.10168 2.11285 2.06269 1.91180 1.92114 1.90176 1.90774 1.91325 1.90810 1.97071 2.12831 2.18388 1.95121 1.91053 1.93629 1.88043 1.89097 1.89265 1.94391 1.90043 1.94610 1.89053 1.89152 1.88983 1.94842 1.93508 1.91057 1.89137 1.88397 1.89289 2.17691 1.98080 2.12514 1.89741 1.91135 1.93975 1.88809 1.90227 1.92401 2.11129 2.13301 2.03884 1.94250 1.88539 1.93393 1.90272 1.89756 1.90113 -0.00080 -3.11779 -3.11125 0.00285 0.00359 -0.00132 3.11474 3.05403 -0.05791 -0.23438 2.93686 -0.42490 -2.48445 1.66876 2.86424 0.80469 -1.32528 0.22684 -2.92484 -3.06654 0.06496 -0.00418 3.11084 -0.00359 -3.13496 -3.02586 0.12595 -1.08504 3.10992 1.02870 1.94061 -0.14762 -2.22884 -0.96783 2.20147 -3.06589 0.10342 1.12506 -1.98882 1.09217 -3.10881 -1.02077 -3.08480 -1.00259 1.08545 -0.99367 1.08853 -3.10661 1.05111 3.13475 -1.06431 -1.04940 1.03424 3.11837 3.13949 -1.06005 1.02408 -1.08787 1.02282 3.11042 1.00412 3.11481 -1.08077 3.09502 -1.07747 1.01014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.000772 0.000219 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.848089e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 3 4 4 4 5 6 6 6 7 7 7 7 9 9 9 10 10 10 11 11 11 13 13 13 15 15 15 8 12 14 5 8 12 13 14 12 14 15 28 8 9 10 11 16 17 18 19 20 21 22 23 24 25 26 27 29 30 31 1.7655 1.7544 1.24 1.3784 1.2964 1.3849 1.4744 1.4023 1.3077 1.3466 1.4589 1.0076 1.5158 1.5434 1.5368 1.5447 1.0936 1.0932 1.0933 1.0923 1.0931 1.0919 1.0933 1.0933 1.0934 1.0848 1.0892 1.0925 1.0925 1.0884 1.0913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 8 5 12 12 13 3 14 14 15 8 8 8 9 9 10 1 1 3 7 7 7 16 16 17 7 7 7 19 19 20 7 7 7 22 22 23 1 1 4 4 4 4 25 25 26 2 2 4 6 6 6 29 29 30 1 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 12 8 13 14 14 12 15 28 28 9 10 11 10 11 11 3 7 7 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 4 5 5 25 26 27 26 27 27 4 6 6 29 30 31 30 31 31 86.6585 114.071 117.7368 120.6213 121.0906 112.8658 120.4162 121.0576 118.1829 109.539 110.0737 108.9609 109.3061 109.6205 109.327 112.9125 121.9428 125.1279 111.7965 109.4656 110.9419 107.7402 108.3443 108.4407 111.3774 108.8864 111.5035 108.3195 108.3756 108.2796 111.6351 110.8721 109.4679 108.3676 107.9442 108.4545 124.7277 113.4918 121.7613 108.7131 109.5123 111.1396 108.1803 108.9923 110.2371 120.9671 122.2126 116.8176 111.297 108.0249 110.8058 109.0184 108.7212 108.9273 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 12 12 8 8 8 5 5 13 13 14 14 12 12 12 14 14 14 12 12 13 13 3 3 15 15 28 28 14 14 14 28 28 28 9 9 10 10 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 12 12 5 8 8 12 12 12 12 13 13 13 13 13 13 14 14 14 14 12 12 14 14 14 14 15 15 15 15 15 15 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 3 7 4 5 12 1 7 1 5 1 5 25 26 27 25 26 27 2 6 2 6 1 4 2 4 2 4 29 30 31 29 30 31 1 3 1 3 1 3 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 -0.0516 -178.6323 -178.254 0.1687 0.2044 -0.0704 178.457 174.9763 -3.3223 -13.4468 168.2546 -24.351 -142.3547 95.6076 164.1137 46.11 -75.9278 13.0031 -167.5745 -175.7049 3.7176 -0.2432 178.2321 -0.2098 -179.6245 -173.3592 7.2261 -62.1592 178.1936 58.9483 111.1837 -8.4635 -127.7088 -55.4309 126.1677 -175.6423 5.9562 64.4815 -113.92 62.5747 -178.1243 -58.488 -176.7465 -57.4455 62.1908 -56.9331 62.368 -177.9958 60.2226 179.6068 -60.9811 -60.1294 59.2547 178.6668 179.8767 -60.7392 58.6729 -62.3319 58.6015 178.2128 57.53 178.4634 -61.9253 177.3307 -61.7359 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0292518049 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.670474 0.000000 2.574122 4.803369 0.000000 2.786125 2.306100 3.552236 0.000000 2.580869 4.072019 1.379387 2.354613 0.000000 4.462827 2.270228 5.844886 2.342876 4.684369 0.000000 2.877390 5.535413 2.497248 5.271170 3.701759 7.264756 0.000000 1.768322 4.375157 1.300208 3.788561 2.246663 5.880326 1.516579 0.000000 3.321466 5.793122 3.531572 5.838350 4.579256 7.684730 1.544636 2.496801 0.000000 4.188375 6.845713 2.804791 6.187653 4.182831 8.357644 1.537794 2.499807 2.514914 0.000000 3.310572 5.711835 3.536386 5.841947 4.578395 7.575646 1.544456 2.498111 2.524053 2.514769 0.000000 1.756866 2.763278 2.240277 1.384971 1.310758 3.617700 3.911931 2.413374 4.582452 4.805127 4.577094 0.000000 4.121092 3.643038 4.147475 1.472989 2.772654 2.767996 6.276721 4.760411 6.930290 6.941133 6.965489 2.450513 0.000000 3.113084 1.241831 4.653953 1.402651 3.624729 1.351317 5.928051 4.569762 6.341234 7.061946 6.269098 2.422006 2.503729 0.000000 5.331540 2.739729 7.068796 3.692552 6.005769 1.457418 8.197265 6.922954 8.510677 9.416172 8.337521 4.842296 4.222957 2.427188 0.000000 2.964511 5.151597 3.966463 5.593027 4.778240 7.190009 2.199028 2.779137 1.094912 3.483800 2.768418 4.472316 6.826567 5.863840 7.870252 0.000000 4.336501 6.781208 4.439074 6.914586 5.583840 8.734990 2.172904 3.448061 1.094752 2.731336 2.767948 5.643890 8.005986 7.388788 9.513818 1.769412 0.000000 3.620324 6.000402 3.487517 5.793426 4.463905 7.722884 2.189301 2.742157 1.094669 2.777089 3.486778 4.584327 6.751444 6.415150 8.634973 1.774162 1.775407 0.000000 4.468753 7.070046 2.754821 6.182659 4.074507 8.437342 2.188111 2.765361 2.766571 1.093409 3.481705 4.840112 6.793217 7.172699 9.577303 3.789984 3.077860 2.579286 0.000000 5.017890 7.683400 3.890639 7.205115 5.265428 9.320401 2.159986 3.445154 2.735775 1.094435 2.736060 5.820341 8.013556 8.003572 10.315893 3.736340 2.495004 3.113222 1.773532 0.000000 4.463043 7.023457 2.759780 6.185363 4.074410 8.368019 2.187790 2.766350 3.481688 1.093451 2.765584 4.836871 6.818939 7.128211 9.469892 4.347099 3.742305 3.787129 1.771368 1.773621 0.000000 2.954059 5.060711 3.972629 5.599287 4.779656 7.073987 2.198947 2.781881 2.767067 3.483642 1.094860 4.469095 6.865362 5.786949 7.682126 2.560022 3.110649 3.776529 4.347228 3.735689 3.789750 0.000000 3.601202 5.862394 3.495481 5.797757 4.461361 7.532887 2.189429 2.743428 3.486958 2.778523 1.094657 4.573445 6.811835 6.289734 8.336802 3.776956 3.778300 4.342208 3.788118 3.115798 2.579957 1.774161 0.000000 4.328686 6.711878 4.442135 6.917835 5.582560 8.638366 2.172418 3.448762 2.768764 2.729594 1.094728 5.639491 8.036748 7.326677 9.357870 3.114403 2.561493 3.778049 3.741157 2.493615 3.074605 1.769150 1.775415 0.000000 4.245171 4.384178 3.643428 2.091084 2.313329 3.818331 5.969236 4.486583 6.651814 6.425823 6.830459 2.507518 1.086193 3.373262 5.274798 6.709525 7.705329 6.364185 6.151614 7.514238 6.288121 6.891655 6.680510 7.861859 0.000000 4.799069 3.898269 5.035654 2.105635 3.689263 2.605568 7.087384 5.584565 7.573773 7.800055 7.833661 3.257360 1.091097 2.721485 3.971767 7.394518 8.664967 7.309950 7.579850 8.861828 7.763473 7.666738 7.765130 8.896294 1.768041 0.000000 4.684197 4.077307 4.630794 2.127751 3.285745 2.927653 6.784923 5.286360 7.607128 7.399795 7.307649 3.053250 1.094102 2.917036 4.295064 7.521785 8.656961 7.529869 7.345951 8.472284 7.129938 7.216979 6.999387 8.390839 1.774090 1.790234 0.000000 5.047959 3.168283 6.033752 2.536507 4.758101 1.008783 7.726535 6.274231 8.254695 8.687548 8.101984 3.899109 2.390138 2.059557 2.126379 7.862310 9.322245 8.235593 8.709849 9.698130 8.608933 7.702008 7.968258 9.185659 3.466593 2.121785 2.326319 0.000000 5.355251 2.824201 7.206752 4.072034 6.241363 2.121801 8.156242 6.964862 8.556386 9.412778 8.093437 5.061776 4.749147 2.779780 1.095052 7.890859 9.509966 8.815933 9.695912 10.268521 9.412848 7.380927 8.026137 9.090470 5.796521 4.710412 4.669564 2.769683 0.000000 6.336574 3.797698 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2.773059 2.764271 3.480571 1.093322 4.454082 6.837862 5.792427 7.700192 2.551316 3.114416 3.769557 4.343214 3.731883 3.783522 0.000000 3.662998 5.921519 3.409053 5.796601 4.388834 7.523944 2.187385 2.731598 3.484365 2.776867 1.093311 4.561137 6.775620 6.311196 8.375969 3.770080 3.777631 4.338025 3.782746 3.120882 2.573252 1.773137 0.000000 4.353886 6.738720 4.400373 6.913152 5.544641 8.622608 2.169618 3.440882 2.767215 2.724173 1.093402 5.629667 8.014030 7.332705 9.376547 3.103451 2.564179 3.777642 3.737268 2.490839 3.058707 1.768470 1.774172 0.000000 4.244202 4.375633 3.666290 2.092126 2.345089 3.817043 5.983067 4.499587 6.678942 6.446232 6.826253 2.519776 1.084844 3.369887 5.270795 6.745749 7.728025 6.396504 6.178097 7.532785 6.312006 6.883352 6.662222 7.858996 0.000000 4.810032 3.887395 5.062248 2.105450 3.715753 2.596190 7.112693 5.608034 7.620142 7.827767 7.837325 3.273091 1.089202 2.711461 3.945898 7.453786 8.708346 7.362463 7.615573 8.887591 7.789022 7.668196 7.749596 8.902238 1.760850 0.000000 4.661970 4.088422 4.560064 2.128200 3.214910 2.956290 6.730623 5.235850 7.567886 7.356458 7.225796 3.016562 1.092523 2.933671 4.338113 7.489986 8.611730 7.502456 7.316053 8.424692 7.090509 7.130053 6.903382 8.308432 1.772548 1.789750 0.000000 5.052173 3.167376 6.018054 2.532446 4.740223 1.007558 7.719273 6.269459 8.238324 8.690466 8.089924 3.891015 2.384941 2.056340 2.128848 7.850345 9.305785 8.211047 8.709648 9.695465 8.629727 7.683139 7.959986 9.171508 3.454067 2.069913 2.375115 0.000000 5.356901 2.807355 7.192474 4.084350 6.230855 2.116515 8.136305 6.956725 8.486387 9.415611 8.085808 5.059656 4.776531 2.778356 1.092479 7.805592 9.441369 8.726689 9.686507 10.258728 9.456245 7.355446 8.054305 9.074121 5.820319 4.702999 4.745064 2.813221 0.000000 6.351041 3.809031 7.889764 4.412939 6.734103 2.072618 9.189486 7.868849 9.517083 10.362750 9.363635 5.669844 4.627873 3.310641 1.088429 8.908260 10.538187 9.581272 10.475853 11.286633 10.394006 8.733837 9.325311 10.395273 5.687482 4.184225 4.615421 2.280683 1.775716 0.000000 5.402313 2.757945 7.323520 4.059105 6.337965 2.109596 8.267762 7.068882 8.353927 9.556480 8.487242 5.116065 4.733967 2.749446 1.091320 7.635962 9.342359 8.407005 9.663347 10.406957 9.757805 7.775638 8.641079 9.460691 5.698211 4.359959 5.054946 2.886391 1.774774 1.773765 0.000000 C9H16N4OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.1874999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;3;4;5;6;2;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0O0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4053,-.7404,-.1652;2.1751,-1.4738,-.1377;-1.5576,1.5314,.1362;1.9087,.8114,-.1316;-.2078,1.8096,.1098;4.0163,-.1789,.1153;-3.2379,-.3142,.0373;-1.8406,.2727,.0093;-3.4664,-1.164,-1.2307;-4.2822,.8121,.0891;-3.3834,-1.2043,1.2914;.5285,.7399,-.0437;2.5285,2.1492,-.1216;2.6908,-.3496,-.0497;4.9046,-1.3329,.202;-2.7796,-2.0137,-1.2792;-4.4856,-1.5593,-1.2255;-3.3335,-.5621,-2.1337;-4.2074,1.4649,-.7835;-5.2811,.3682,.1016;-4.1677,1.423,.9868;-2.6876,-2.0474,1.2702;-3.1985,-.6278,2.2018;-4.399,-1.6068,1.3368;1.8,2.8729,-.4712;3.3761,2.1626,-.8055;2.8506,2.4266,.8848;4.4057,.735,.2837;4.6645,-1.9543,1.0679;5.9246,-.9662,.3005;4.8339,-1.945,-.6987; 1.3381643 0.2744570 0.2412686 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= 446 446 446 446 446 MxSgAt= 31 MxSgA2= 31. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 434 RedAO= T EigKep= 2.11D-06 NBF= 434 NBsUse= 434 1.00D-06 EigRej= -1.00D+00 NBFU= 434 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 446 446 446 446 446 MxSgAt= 31 MxSgA2= 31. 1 2.21334392e+00 -5.85440951e-03 1.53365490e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001319966 -0.002623897 0.001843150 0.000899108 -0.002836623 0.002224871 0.001069696 0.003754732 -0.002650806 -0.000460016 0.002057055 -0.001807461 0.000594499 0.002865814 -0.002340456 -0.003005493 0.000171499 -0.000953537 -0.000452320 0.000057145 0.000009991 -0.000290681 -0.002560718 0.001779505 0.000114314 0.000855679 0.000359615 -0.000412466 -0.000478346 0.000319998 0.000214687 -0.000063498 -0.000912563 -0.000665028 -0.001604316 0.001189790 0.001130852 -0.000857654 0.000890025 0.001146438 0.000057874 0.000212889 0.001656448 0.001476817 -0.001306212 -0.000564526 -0.000622083 0.000277490 0.000815018 -0.000522883 0.000099753 -0.000035426 -0.000190109 -0.000804770 -0.000178316 0.000179381 -0.000856827 0.000903151 -0.000023863 0.000059197 -0.000226648 0.000856389 0.000108225 -0.000583370 -0.000506634 0.000452686 -0.000098618 0.000681771 0.000447997 0.000797618 -0.000234403 0.000522745 0.001150147 0.000450526 -0.000510635 -0.000879850 -0.000516966 -0.000272980 -0.000564756 0.000779493 0.000359195 -0.000525745 0.000565095 0.000150585 0.000179148 -0.000187693 0.001186409 -0.000864068 0.000131922 -0.000039780 0.000456168 -0.001111505 -0.000038087 0.003754732 0.001149402 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1045.27424307399 -1045.27424377020 -0.000000696203 -1045.27424377517 -0.000000004971 -1045.27424377703 -0.000000001859 -1045.27424377727 -0.000000000248 -1045.27424377726 0.000000000018 -1045.27424377733 -0.000000000075 -1045.27424378 7 1.041899514338e+03 -4.777438792391e+03 1.528862313205e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830739685 LenY= 2830537635 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) PT27384.300S 2022-09-21T00:59:08.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S O N N N N C C C C C C C C C H H H H H H H H H H H H H H H H 0.349777 -0.493079 -0.102665 0.097052 -0.180821 -0.396812 0.730436 -0.374080 -0.570154 -0.648958 -0.577146 -0.216562 -0.402396 0.133546 -0.251438 0.155233 0.162235 0.160502 0.155976 0.164468 0.156289 0.155592 0.160701 0.162454 0.206984 0.192253 0.209176 0.339816 0.174309 0.172233 0.175078 -0.00000 -88.89065 -19.10704 -14.37915 -14.34798 -14.34333 -14.33766 -10.31821 -10.28385 -10.23700 -10.20454 -10.20044 -10.19792 -10.15759 -10.15749 -10.15344 -7.97645 -5.93936 -5.93573 -5.93208 -1.07565 -1.03498 -0.96787 -0.93344 -0.85163 -0.81029 -0.78997 -0.72540 -0.71415 -0.68700 -0.68440 -0.64596 -0.61431 -0.58815 -0.55503 -0.53423 -0.49822 -0.49414 -0.47538 -0.45850 -0.45317 -0.44300 -0.43966 -0.43649 -0.42672 -0.42349 -0.40667 -0.39890 -0.39234 -0.38876 -0.37984 -0.36490 -0.35836 -0.34106 -0.33452 -0.32276 -0.31376 -0.29486 -0.29248 -0.27511 -0.27284 -0.24015 -0.03209 0.00054 0.00459 0.00937 0.02040 0.02411 0.02859 0.03091 0.03634 0.04035 0.04610 0.04877 0.05067 0.05301 0.06097 0.06562 0.06801 0.07131 0.07326 0.07788 0.08246 0.08793 0.09787 0.09944 0.10514 0.10988 0.11017 0.11727 0.11870 0.12772 0.13002 0.13587 0.13893 0.14486 0.14555 0.15050 0.15670 0.16307 0.16578 0.17099 0.17819 0.18208 0.18906 0.19185 0.19496 0.20013 0.20185 0.20413 0.20604 0.20906 0.21165 0.21636 0.21912 0.22148 0.22523 0.22973 0.23749 0.24057 0.24230 0.24777 0.25105 0.25568 0.25763 0.25926 0.26409 0.26632 0.27017 0.27257 0.27821 0.28652 0.28876 0.29275 0.29452 0.30156 0.30813 0.31368 0.31819 0.32568 0.33182 0.33829 0.34695 0.35040 0.35578 0.35942 0.36332 0.37110 0.38658 0.39842 0.40606 0.41444 0.41728 0.43336 0.44337 0.44719 0.45467 0.46000 0.47199 0.48342 0.49000 0.49418 0.50152 0.51644 0.52092 0.53160 0.53627 0.54224 0.54746 0.55651 0.56452 0.57317 0.58428 0.59721 0.60283 0.61171 0.62265 0.62992 0.64014 0.64503 0.65007 0.65663 0.66316 0.67201 0.67597 0.67757 0.68758 0.69281 0.70013 0.70770 0.71472 0.72347 0.73533 0.73897 0.74443 0.75684 0.76835 0.77486 0.78072 0.78547 0.79377 0.79995 0.81018 0.81329 0.83121 0.83787 0.84792 0.86279 0.87055 0.88994 0.89401 0.90764 0.91372 0.92687 0.93532 0.94964 0.95883 0.98185 0.99912 1.00699 1.02393 1.03567 1.04518 1.05363 1.06987 1.07896 1.09321 1.10961 1.12925 1.13905 1.15522 1.17071 1.20354 1.20965 1.22709 1.24371 1.24809 1.25513 1.27052 1.28510 1.30766 1.32698 1.36815 1.38082 1.38903 1.40711 1.42202 1.45445 1.45692 1.46035 1.46518 1.47343 1.47552 1.48237 1.49654 1.50566 1.51317 1.53286 1.54274 1.55667 1.55923 1.56317 1.56436 1.57580 1.59124 1.59909 1.61700 1.62442 1.63318 1.63934 1.65253 1.66649 1.67670 1.68476 1.69266 1.69281 1.71570 1.72488 1.72794 1.74247 1.75809 1.76118 1.76894 1.77672 1.77968 1.79449 1.80715 1.81957 1.83412 1.84022 1.85026 1.87409 1.88687 1.93250 1.94477 1.96612 1.99260 2.01768 2.01944 2.02522 2.04600 2.04880 2.06542 2.07269 2.09182 2.10353 2.11976 2.13746 2.14053 2.15781 2.20049 2.20874 2.22526 2.22799 2.25158 2.26828 2.29927 2.33006 2.36950 2.38130 2.39600 2.42078 2.43087 2.44105 2.44574 2.46100 2.48854 2.49148 2.50966 2.51807 2.53103 2.53667 2.53893 2.54311 2.54964 2.55973 2.56642 2.57134 2.57680 2.58615 2.58710 2.59851 2.61066 2.61836 2.62394 2.63045 2.64014 2.68200 2.68928 2.69480 2.71850 2.75131 2.75411 2.76780 2.78265 2.81311 2.84959 2.85385 2.86536 2.86877 2.88051 2.89734 2.91437 2.91812 2.94733 2.97052 2.99791 3.00695 3.04009 3.05167 3.09428 3.10423 3.15372 3.17582 3.22901 3.25061 3.26615 3.29138 3.32994 3.34996 3.39208 3.49707 3.58316 3.62079 3.62696 3.64492 3.72055 3.75150 3.77237 3.78784 3.79040 3.80976 3.82472 3.82811 3.83550 3.83898 3.84736 3.86992 3.93337 3.95417 4.00112 4.01051 4.04043 4.13628 4.28041 4.29663 4.50399 4.57907 4.74282 4.85103 4.89903 5.04663 5.11088 5.25109 5.42386 5.78814 7.97510 17.29691 17.49979 17.57298 23.76192 23.81574 23.83026 23.85634 23.93262 23.94613 23.97265 23.98493 23.99118 35.49605 35.56885 35.61890 35.63804 50.02128 189.13987 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S O N N N N C C C C C C C C C H H H H H H H H H H H H H H H H 0.326587 -0.503257 -0.101035 0.100004 -0.182440 -0.412668 0.706557 -0.355677 -0.571710 -0.644458 -0.573733 -0.218499 -0.394561 0.168706 -0.252200 0.153449 0.162217 0.161026 0.155765 0.164141 0.157193 0.157908 0.160840 0.162425 0.203130 0.190441 0.209265 0.346012 0.175814 0.172221 0.176538 -0.00000 2.22277902e+00 1.38291037e-02 9.21037887e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.6497 0.0352 0.2341 5.6547 -55.5884 -108.4213 -98.8958 18.5722 3.0739 -1.9272 32.0468 -20.7862 -11.2606 18.5722 3.0739 -1.9272 172.2674 -9.6982 0.2057 29.7322 2.2044 10.9915 8.0679 0.3916 -2.5926 -0.2633 -3918.8420 -1031.2134 -311.6736 86.1540 58.2963 74.5848 -10.9411 2.0303 -0.6020 -948.2990 -885.4136 -215.9537 -5.5054 5.5556 -4.4830 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1045.2742438 4.305E-9 6.722E-6 23.783039,-14.1386308,-9.6444082,-12.2927504,6.8156714,3.0649362 C01 [X(C9H16N4O1S1)] 2.2229173 -0.0684298 -0.0581099 -0.000004676 0.000010244 0.000001764 0.000000268 0.000011484 -0.000001800 0.000003222 0.000003422 0.000003927 0.000008972 -0.000002128 -0.000014928 -0.000005379 0.000009386 -0.000000096 -0.000024141 0.000001706 -0.000008691 0.000003634 -0.000002704 -0.000004075 0.000019091 -0.000023681 0.000000495 -0.000001193 0.000008844 0.000007332 0.000003978 -0.000007267 0.000000038 -0.000001398 0.000000246 -0.000009646 -0.000011746 -0.000010023 0.000002771 0.000008162 -0.000012198 -0.000003178 0.000010741 0.000003933 0.000009174 0.000003505 0.000013344 -0.000007059 -0.000004163 -0.000004703 0.000003648 -0.000003862 -0.000004598 0.000001768 -0.000001938 -0.000007476 0.000001740 0.000000468 -0.000004955 -0.000001340 -0.000002672 -0.000005345 -0.000000655 0.000001899 -0.000004074 -0.000004049 -0.000002309 0.000000187 0.000001449 0.000000922 -0.000000235 0.000000755 -0.000001327 0.000000253 -0.000000297 0.000000601 -0.000000192 0.000000446 -0.000000721 0.000005286 -0.000000051 -0.000001389 0.000002822 -0.000004449 0.000005574 0.000006135 0.000008211 -0.000002825 0.000003323 0.000004732 0.000000021 0.000005201 0.000003751 -0.000001320 0.000003764 0.000008313 212.1874999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;3;4;5;6;2;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0O0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4228,.717,-.3049;2.1589,1.2761,-.7726;-1.5788,-1.2559,.8576;1.8884,-.5252,.6329;-.2296,-1.4588,1.0537;3.9983,.1007,-.1673;-3.2559,.2576,-.2085;-1.8597,-.1873,.1796;-3.4851,1.709,.2637;-4.3022,-.6601,.4435;-3.3974,.1835,-1.7449;.5085,-.5228,.516;2.5057,-1.5839,1.4525;2.6728,.3373,-.1464;4.8888,.9547,-.9457;-2.7969,2.4072,-.2209;-4.5036,2.0171,.013;-3.355,1.7929,1.3461;-4.2302,-.6349,1.5331;-5.3002,-.3183,.157;-4.1871,-1.695,.1148;-2.7001,.8596,-2.2469;-3.2119,-.8321,-2.1046;-4.4121,.4724,-2.0317;1.7751,-1.9372,2.1725;3.352,-1.1725,2.001;2.8292,-2.4237,.833;4.3863,-.7223,.2655;4.6514,.9089,-2.0111;5.9083,.6051,-.7941;4.8176,1.9924,-.6152; Gaussian 16 GINC-CIBELES2-196 APULGAR Optimization tebuthiuron CONF4 water EM64L-G16RevC.01 87 C1[X(C9H16N4OS)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.1874999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;3;4;5;6;2;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0O0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4228,.717,-.3049;2.1589,1.2761,-.7726;-1.5788,-1.2559,.8576;1.8884,-.5252,.6329;-.2296,-1.4588,1.0537;3.9983,.1007,-.1673;-3.2559,.2576,-.2085;-1.8597,-.1873,.1796;-3.4851,1.709,.2637;-4.3022,-.6601,.4435;-3.3974,.1835,-1.7449;.5085,-.5228,.516;2.5057,-1.5839,1.4525;2.6728,.3373,-.1464;4.8888,.9547,-.9457;-2.7969,2.4072,-.2209;-4.5036,2.0171,.013;-3.355,1.7929,1.3461;-4.2302,-.6349,1.5331;-5.3002,-.3183,.157;-4.1871,-1.695,.1148;-2.7001,.8596,-2.2469;-3.2119,-.8321,-2.1046;-4.4121,.4724,-2.0317;1.7751,-1.9372,2.1725;3.352,-1.1725,2.001;2.8292,-2.4237,.833;4.3863,-.7223,.2655;4.6514,.9089,-2.0111;5.9083,.6051,-.7941;4.8176,1.9924,-.6152; Optimization tebuthiuron CONF4 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 26 27 28 29 30 31 32 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/tebuthiuron/water/CONF4/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 3 4 4 4 5 6 6 6 7 7 7 7 9 9 9 10 10 10 11 11 11 13 13 13 15 15 15 8 12 14 5 8 12 13 14 12 14 15 28 8 9 10 11 16 17 18 19 20 21 22 23 24 25 26 27 29 30 31 1.7655 1.7544 1.24 1.3784 1.2964 1.3849 1.4744 1.4023 1.3077 1.3466 1.4589 1.0076 1.5158 1.5434 1.5368 1.5447 1.0936 1.0932 1.0933 1.0923 1.0931 1.0919 1.0933 1.0933 1.0934 1.0848 1.0892 1.0925 1.0925 1.0884 1.0913 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 8 5 12 12 13 3 14 14 15 8 8 8 9 9 10 1 1 3 7 7 7 16 16 17 7 7 7 19 19 20 7 7 7 22 22 23 1 1 4 4 4 4 25 25 26 2 2 4 6 6 6 29 29 30 1 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 12 8 13 14 14 12 15 28 28 9 10 11 10 11 11 3 7 7 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 4 5 5 25 26 27 26 27 27 4 6 6 29 30 31 30 31 31 86.6585 114.071 117.7368 120.6213 121.0906 112.8658 120.4162 121.0576 118.1829 109.539 110.0737 108.9609 109.3061 109.6205 109.327 112.9125 121.9428 125.1279 111.7965 109.4656 110.9419 107.7402 108.3443 108.4407 111.3774 108.8864 111.5035 108.3195 108.3756 108.2796 111.6351 110.8721 109.4679 108.3676 107.9442 108.4545 124.7277 113.4918 121.7613 108.7131 109.5123 111.1396 108.1803 108.9923 110.2371 120.9671 122.2126 116.8176 111.297 108.0249 110.8058 109.0184 108.7212 108.9273 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 12 12 8 8 8 5 5 13 13 14 14 12 12 12 14 14 14 12 12 13 13 3 3 15 15 28 28 14 14 14 28 28 28 9 9 10 10 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 12 12 5 8 8 12 12 12 12 13 13 13 13 13 13 14 14 14 14 12 12 14 14 14 14 15 15 15 15 15 15 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00064 0.00092 0.00152 0.00261 0.00288 0.00397 0.00437 0.00526 0.00681 0.01369 0.01710 0.02224 0.03461 0.04007 0.04428 0.04488 0.04507 0.04511 0.04581 0.04624 0.04641 0.04978 0.05028 0.05734 0.05954 0.05976 0.06021 0.06065 0.06225 0.11899 0.11937 0.12040 0.12395 0.12546 0.12789 0.12974 0.13245 0.14406 0.14562 0.14613 0.14857 0.15548 0.17003 0.17377 0.17431 0.17571 0.17883 0.17933 0.18143 0.19467 0.20712 0.21612 0.22997 0.23116 0.23597 0.26835 0.27171 0.27805 0.30157 0.31948 0.32565 0.33160 0.33237 0.33252 0.33276 0.33356 0.33451 0.33565 0.33674 0.33743 0.34063 0.34146 0.34307 0.34376 0.34855 0.34934 0.35746 0.36896 0.38447 0.44275 0.45364 0.48215 0.51628 0.54337 0.55787 0.59345 0.72379 Angle between quadratic step and forces= 78.12 degrees. 1 2 0.00091306 0.00000083 0.00000077 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.33633 3.31541 2.34320 2.60475 2.44986 2.61702 2.78617 2.64991 2.47115 2.54476 2.75691 1.90401 2.86446 2.91662 2.90420 2.91897 2.06664 2.06585 2.06611 2.06423 2.06570 2.06330 2.06608 2.06606 2.06623 2.05006 2.05829 2.06457 2.06449 2.05683 2.06230 1.51248 1.99092 2.05489 2.10524 2.11343 1.96988 2.10166 2.11285 2.06268 1.91182 1.92115 1.90173 1.90775 1.91324 1.90812 1.97069 2.12830 2.18389 1.95122 1.91054 1.93630 1.88042 1.89096 1.89265 1.94390 1.90043 1.94610 1.89053 1.89151 1.88984 1.94840 1.93508 1.91057 1.89137 1.88398 1.89289 2.17691 1.98081 2.12514 1.89740 1.91135 1.93975 1.88810 1.90227 1.92400 2.11127 2.13301 2.03885 1.94250 1.88539 1.93393 1.90273 1.89754 1.90114 -0.00090 -3.11772 -3.11112 0.00294 0.00357 -0.00123 3.11466 3.05391 -0.05799 -0.23469 2.93660 -0.42500 -2.48456 1.66867 2.86432 0.80477 -1.32519 0.22695 -2.92473 -3.06663 0.06488 -0.00424 3.11074 -0.00366 -3.13504 -3.02569 0.12612 -1.08488 3.11007 1.02884 1.94052 -0.14772 -2.22894 -0.96745 2.20204 -3.06554 0.10396 1.12541 -1.98828 1.09213 -3.10886 -1.02081 -3.08481 -1.00261 1.08543 -0.99367 1.08853 -3.10661 1.05108 3.13473 -1.06432 -1.04946 1.03419 3.11832 3.13944 -1.06010 1.02404 -1.08790 1.02279 3.11040 1.00409 3.11477 -1.08080 3.09500 -1.07749 1.01012 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00003 -0.00002 -0.00002 0.00001 0.00004 -0.00002 -0.00001 -0.00007 0.00001 -0.00001 0.00002 0.00006 0.00000 -0.00000 -0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00004 0.00000 0.00003 -0.00002 -0.00002 0.00005 0.00008 -0.00005 0.00002 0.00008 0.00016 0.00008 -0.00011 -0.00003 0.00015 -0.00001 0.00002 -0.00003 0.00003 -0.00003 0.00002 -0.00003 -0.00001 -0.00005 0.00006 0.00002 0.00002 0.00003 0.00002 -0.00004 -0.00002 0.00001 0.00000 0.00005 -0.00002 -0.00001 0.00000 -0.00003 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00008 -0.00004 0.00003 0.00007 0.00004 -0.00003 -0.00001 -0.00013 -0.00003 0.00009 -0.00000 0.00006 0.00001 0.00013 -0.00040 -0.00043 -0.00012 0.00003 -0.00012 0.00043 0.00118 0.00084 0.00177 0.00142 0.00118 0.00122 0.00117 0.00058 0.00062 0.00058 -0.00083 -0.00056 -0.00022 0.00005 0.00008 0.00038 0.00103 0.00076 -0.00217 -0.00244 0.00054 0.00065 0.00059 0.00367 0.00377 0.00371 -0.00191 -0.00252 -0.00182 -0.00242 -0.00186 -0.00246 -0.00003 0.00001 -0.00000 -0.00014 -0.00009 -0.00011 -0.00017 -0.00012 -0.00014 0.00012 0.00012 0.00011 0.00028 0.00028 0.00027 0.00027 0.00028 0.00027 -0.00007 -0.00004 -0.00005 -0.00009 -0.00007 -0.00007 -0.00011 -0.00008 -0.00009 0.00000 0.00004 0.00003 -0.00002 -0.00002 0.00001 0.00004 -0.00002 -0.00001 -0.00007 0.00001 -0.00001 0.00002 0.00006 0.00000 -0.00000 -0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00004 0.00000 0.00003 -0.00002 -0.00002 0.00005 0.00008 -0.00005 0.00002 0.00008 0.00016 0.00008 -0.00011 -0.00003 0.00015 -0.00001 0.00002 -0.00003 0.00003 -0.00003 0.00002 -0.00003 -0.00001 -0.00005 0.00006 0.00002 0.00002 0.00003 0.00002 -0.00004 -0.00002 0.00001 0.00000 0.00005 -0.00002 -0.00001 0.00000 -0.00003 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00008 -0.00004 0.00003 0.00007 0.00004 -0.00003 -0.00001 -0.00013 -0.00003 0.00009 -0.00000 0.00006 0.00001 0.00013 -0.00040 -0.00043 -0.00012 0.00003 -0.00012 0.00043 0.00118 0.00084 0.00177 0.00142 0.00118 0.00122 0.00117 0.00058 0.00062 0.00058 -0.00083 -0.00056 -0.00022 0.00005 0.00008 0.00038 0.00103 0.00076 -0.00217 -0.00244 0.00054 0.00065 0.00059 0.00367 0.00377 0.00371 -0.00191 -0.00252 -0.00182 -0.00242 -0.00186 -0.00246 -0.00003 0.00001 -0.00000 -0.00014 -0.00009 -0.00011 -0.00017 -0.00012 -0.00014 0.00012 0.00012 0.00011 0.00028 0.00028 0.00027 0.00027 0.00028 0.00027 -0.00007 -0.00004 -0.00005 -0.00009 -0.00007 -0.00007 -0.00011 -0.00008 -0.00009 3.33633 3.31545 2.34323 2.60473 2.44984 2.61702 2.78621 2.64989 2.47115 2.54469 2.75692 1.90400 2.86449 2.91668 2.90420 2.91897 2.06662 2.06586 2.06611 2.06422 2.06571 2.06331 2.06608 2.06606 2.06623 2.05005 2.05830 2.06456 2.06445 2.05683 2.06232 1.51245 1.99090 2.05494 2.10532 2.11338 1.96990 2.10174 2.11301 2.06276 1.91171 1.92112 1.90188 1.90774 1.91326 1.90808 1.97072 2.12827 2.18391 1.95118 1.91053 1.93625 1.88048 1.89098 1.89266 1.94393 1.90044 1.94607 1.89051 1.89152 1.88984 1.94845 1.93507 1.91057 1.89138 1.88395 1.89290 2.17691 1.98080 2.12515 1.89741 1.91137 1.93967 1.88806 1.90231 1.92407 2.11131 2.13298 2.03884 1.94237 1.88536 1.93402 1.90273 1.89760 1.90115 -0.00077 -3.11813 -3.11155 0.00283 0.00360 -0.00135 3.11509 3.05510 -0.05714 -0.23292 2.93802 -0.42382 -2.48334 1.66984 2.86491 0.80539 -1.32461 0.22612 -2.92529 -3.06685 0.06493 -0.00417 3.11112 -0.00263 -3.13428 -3.02786 0.12368 -1.08434 3.11071 1.02944 1.94419 -0.14395 -2.22522 -0.96936 2.19952 -3.06735 0.10153 1.12356 -1.99074 1.09210 -3.10884 -1.02081 -3.08495 -1.00271 1.08533 -0.99384 1.08840 -3.10675 1.05120 3.13485 -1.06421 -1.04918 1.03447 3.11860 3.13971 -1.05982 1.02430 -1.08797 1.02275 3.11035 1.00399 3.11471 -1.08087 3.09489 -1.07758 1.01003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.003797 0.000913 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.753959e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 449 A 434 A 434 682 449 61 61 1161.4245660165 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0292373025 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.682707 0.000000 2.565131 4.799899 0.000000 2.786423 2.300705 3.550418 0.000000 2.572378 4.064475 1.378374 2.352527 0.000000 4.465978 2.265198 5.830444 2.341715 4.668775 0.000000 2.871669 5.538578 2.497963 5.271043 3.701001 7.255958 0.000000 1.765510 4.381517 1.296410 3.790508 2.244608 5.875316 1.515809 0.000000 3.268782 5.754728 3.574526 5.831150 4.610557 7.666389 1.543409 2.498936 0.000000 4.183966 6.853717 2.818387 6.194892 4.194771 8.357562 1.536837 2.501736 2.512448 0.000000 3.347521 5.745550 3.485993 5.839074 4.534746 7.562469 1.544652 2.491018 2.523712 2.513787 0.000000 1.754439 2.760492 2.238464 1.384865 1.307679 3.610303 3.912016 2.415366 4.581797 4.813113 4.567869 0.000000 4.118130 3.640207 4.140567 1.474377 2.767024 2.772982 6.272612 4.756886 6.938752 6.943944 6.942119 2.447898 0.000000 3.122817 1.239969 4.649910 1.402271 3.617955 1.346629 5.929491 4.574359 6.322116 7.070506 6.278938 2.421267 2.505077 0.000000 5.355434 2.754158 7.068823 3.699277 6.001705 1.458894 8.207636 6.936352 8.494371 9.434571 8.360250 4.848382 4.227930 2.435371 0.000000 2.915443 5.113118 4.008102 5.592796 4.812600 7.176129 2.198085 2.787407 1.093617 3.480713 2.761814 4.478012 6.844444 5.848665 7.855241 0.000000 4.294620 6.749480 4.469940 6.906861 5.606419 8.717030 2.168348 3.446287 1.093203 2.719068 2.770486 5.641307 8.010597 7.372039 9.500771 1.766255 0.000000 3.532815 5.929535 3.562139 5.777145 4.519665 7.695736 2.187184 2.741847 1.093338 2.780157 3.485071 4.580148 6.764784 6.378086 8.597384 1.773139 1.773879 0.000000 4.438667 7.056144 2.805715 6.185416 4.112617 8.434453 2.186076 2.766155 2.767662 1.092345 3.479742 4.847887 6.802898 7.170527 9.582664 3.792721 3.068947 2.587491 0.000000 5.007355 7.684050 3.901119 7.207245 5.274047 9.313522 2.155078 3.443011 2.723169 1.093122 2.736723 5.823292 8.013211 8.005583 10.327233 3.719871 2.471720 3.107236 1.771655 0.000000 4.490410 7.063108 2.747401 6.208753 4.074261 8.384809 2.187276 2.773852 3.478760 1.091852 2.758791 4.856299 6.826111 7.159367 9.514115 4.344303 3.726910 3.791292 1.771251 1.770810 0.000000 2.996261 5.094789 3.920560 5.591466 4.729926 7.054675 2.196954 2.773059 2.764271 3.480571 1.093322 4.454082 6.837862 5.792427 7.700192 2.551316 3.114416 3.769557 4.343214 3.731883 3.783522 0.000000 3.662998 5.921519 3.409053 5.796601 4.388834 7.523944 2.187385 2.731598 3.484365 2.776867 1.093311 4.561137 6.775620 6.311196 8.375969 3.770080 3.777631 4.338025 3.782746 3.120882 2.573252 1.773137 0.000000 4.353886 6.738720 4.400373 6.913152 5.544641 8.622608 2.169618 3.440882 2.767215 2.724173 1.093402 5.629667 8.014030 7.332705 9.376547 3.103451 2.564179 3.777642 3.737268 2.490839 3.058707 1.768470 1.774172 0.000000 4.244202 4.375633 3.666290 2.092126 2.345089 3.817043 5.983067 4.499587 6.678942 6.446232 6.826253 2.519776 1.084844 3.369887 5.270795 6.745749 7.728025 6.396504 6.178097 7.532785 6.312006 6.883352 6.662222 7.858996 0.000000 4.810032 3.887395 5.062248 2.105450 3.715753 2.596190 7.112693 5.608034 7.620142 7.827767 7.837325 3.273091 1.089202 2.711461 3.945898 7.453786 8.708346 7.362463 7.615573 8.887591 7.789022 7.668196 7.749596 8.902238 1.760850 0.000000 4.661970 4.088422 4.560064 2.128200 3.214910 2.956290 6.730623 5.235850 7.567886 7.356458 7.225796 3.016562 1.092523 2.933671 4.338113 7.489986 8.611730 7.502456 7.316053 8.424692 7.090509 7.130053 6.903382 8.308432 1.772548 1.789750 0.000000 5.052173 3.167376 6.018054 2.532446 4.740223 1.007558 7.719273 6.269459 8.238324 8.690466 8.089924 3.891015 2.384941 2.056340 2.128848 7.850345 9.305785 8.211047 8.709648 9.695465 8.629727 7.683139 7.959986 9.171508 3.454067 2.069913 2.375115 0.000000 5.356901 2.807355 7.192474 4.084350 6.230855 2.116515 8.136305 6.956725 8.486387 9.415611 8.085808 5.059656 4.776531 2.778356 1.092479 7.805592 9.441369 8.726689 9.686507 10.258728 9.456245 7.355446 8.054305 9.074121 5.820319 4.702999 4.745064 2.813221 0.000000 6.351041 3.809031 7.889764 4.412939 6.734103 2.072618 9.189486 7.868849 9.517083 10.362750 9.363635 5.669844 4.627873 3.310641 1.088429 8.908260 10.538187 9.581272 10.475853 11.286633 10.394006 8.733837 9.325311 10.395273 5.687482 4.184225 4.615421 2.280683 1.775716 0.000000 5.402313 2.757945 7.323520 4.059105 6.337965 2.109596 8.267762 7.068882 8.353927 9.556480 8.487242 5.116065 4.733967 2.749446 1.091320 7.635962 9.342359 8.407005 9.663347 10.406957 9.757805 7.775638 8.641079 9.460691 5.698211 4.359959 5.054946 2.886391 1.774774 1.773765 0.000000 C9H16N4OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.1874999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;3;4;5;6;2;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0O0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4053,-.7404,-.1652;2.1751,-1.4738,-.1377;-1.5576,1.5314,.1362;1.9087,.8114,-.1316;-.2078,1.8096,.1098;4.0163,-.1789,.1153;-3.2379,-.3142,.0373;-1.8406,.2727,.0093;-3.4664,-1.164,-1.2307;-4.2822,.8121,.0891;-3.3834,-1.2043,1.2914;.5285,.7399,-.0437;2.5285,2.1492,-.1216;2.6908,-.3496,-.0497;4.9046,-1.3329,.202;-2.7796,-2.0137,-1.2792;-4.4856,-1.5593,-1.2255;-3.3335,-.5621,-2.1337;-4.2074,1.4649,-.7835;-5.2811,.3682,.1016;-4.1677,1.423,.9868;-2.6876,-2.0474,1.2702;-3.1985,-.6278,2.2018;-4.399,-1.6068,1.3368;1.8,2.8729,-.4712;3.3761,2.1626,-.8055;2.8506,2.4266,.8848;4.4057,.735,.2837;4.6645,-1.9543,1.0679;5.9246,-.9662,.3005;4.8339,-1.945,-.6987; 1.3381643 0.2744570 0.2412686 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 434 RedAO= T EigKep= 2.11D-06 NBF= 434 NBsUse= 434 1.00D-06 EigRej= -1.00D+00 NBFU= 434 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 446 446 446 446 446 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1045.27424377730 -1045.27424378 1 1.041899513855e+03 -4.777438789039e+03 1.528862310337e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830739685 LenY= 2830537635 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 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. 9610 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.37D-14 1.04D-09 XBig12= 1.89D+02 8.07D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.37D-14 1.04D-09 XBig12= 7.32D+01 1.82D+00. 93 vectors produced by pass 2 Test12= 2.37D-14 1.04D-09 XBig12= 5.48D-01 9.26D-02. 93 vectors produced by pass 3 Test12= 2.37D-14 1.04D-09 XBig12= 2.07D-03 5.24D-03. 93 vectors produced by pass 4 Test12= 2.37D-14 1.04D-09 XBig12= 5.91D-06 2.23D-04. 75 vectors produced by pass 5 Test12= 2.37D-14 1.04D-09 XBig12= 9.43D-09 7.42D-06. 26 vectors produced by pass 6 Test12= 2.37D-14 1.04D-09 XBig12= 1.20D-11 2.90D-07. 3 vectors produced by pass 7 Test12= 2.37D-14 1.04D-09 XBig12= 1.62D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 569 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.818 -0.449 232.158 0.288 4.693 164.624 281.999 -1.057 263.861 -0.592 8.016 171.369 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT16405.400S 2022-09-21T01:16:42.000 -88.89065 -19.10704 -14.37915 -14.34798 -14.34333 -14.33766 -10.31821 -10.28385 -10.23700 -10.20454 -10.20044 -10.19792 -10.15759 -10.15749 -10.15344 -7.97645 -5.93936 -5.93573 -5.93208 -1.07565 -1.03498 -0.96787 -0.93344 -0.85163 -0.81029 -0.78997 -0.72540 -0.71415 -0.68700 -0.68440 -0.64596 -0.61431 -0.58815 -0.55503 -0.53423 -0.49822 -0.49414 -0.47538 -0.45850 -0.45317 -0.44300 -0.43966 -0.43649 -0.42672 -0.42349 -0.40667 -0.39890 -0.39234 -0.38876 -0.37984 -0.36490 -0.35836 -0.34106 -0.33452 -0.32276 -0.31376 -0.29486 -0.29248 -0.27511 -0.27284 -0.24015 -0.03209 0.00054 0.00459 0.00937 0.02040 0.02411 0.02859 0.03091 0.03634 0.04035 0.04610 0.04877 0.05067 0.05301 0.06097 0.06562 0.06801 0.07131 0.07326 0.07788 0.08246 0.08793 0.09787 0.09944 0.10514 0.10988 0.11017 0.11727 0.11870 0.12772 0.13002 0.13587 0.13893 0.14486 0.14555 0.15050 0.15670 0.16307 0.16578 0.17099 0.17819 0.18208 0.18906 0.19185 0.19496 0.20013 0.20185 0.20413 0.20604 0.20906 0.21165 0.21636 0.21912 0.22148 0.22523 0.22973 0.23749 0.24057 0.24230 0.24777 0.25105 0.25568 0.25763 0.25926 0.26409 0.26632 0.27017 0.27257 0.27821 0.28652 0.28876 0.29275 0.29452 0.30156 0.30813 0.31368 0.31819 0.32568 0.33182 0.33829 0.34695 0.35040 0.35578 0.35942 0.36332 0.37110 0.38658 0.39842 0.40606 0.41444 0.41728 0.43336 0.44337 0.44719 0.45467 0.46000 0.47199 0.48342 0.49000 0.49418 0.50152 0.51644 0.52092 0.53160 0.53627 0.54224 0.54746 0.55651 0.56452 0.57317 0.58428 0.59721 0.60283 0.61171 0.62265 0.62992 0.64014 0.64503 0.65007 0.65663 0.66316 0.67201 0.67597 0.67757 0.68758 0.69281 0.70013 0.70770 0.71472 0.72347 0.73533 0.73897 0.74443 0.75684 0.76835 0.77486 0.78072 0.78547 0.79377 0.79995 0.81018 0.81329 0.83121 0.83787 0.84792 0.86279 0.87055 0.88994 0.89401 0.90764 0.91372 0.92687 0.93532 0.94964 0.95883 0.98185 0.99912 1.00699 1.02393 1.03567 1.04518 1.05363 1.06987 1.07896 1.09321 1.10961 1.12925 1.13905 1.15522 1.17071 1.20354 1.20965 1.22709 1.24371 1.24809 1.25513 1.27052 1.28510 1.30766 1.32698 1.36815 1.38082 1.38903 1.40711 1.42202 1.45445 1.45692 1.46035 1.46518 1.47343 1.47552 1.48237 1.49654 1.50566 1.51317 1.53286 1.54274 1.55667 1.55923 1.56317 1.56436 1.57580 1.59124 1.59909 1.61700 1.62442 1.63318 1.63934 1.65253 1.66649 1.67670 1.68476 1.69266 1.69281 1.71570 1.72488 1.72794 1.74247 1.75809 1.76118 1.76894 1.77672 1.77968 1.79449 1.80715 1.81957 1.83412 1.84022 1.85026 1.87409 1.88687 1.93250 1.94477 1.96612 1.99260 2.01768 2.01944 2.02522 2.04600 2.04880 2.06542 2.07269 2.09182 2.10353 2.11976 2.13746 2.14053 2.15781 2.20049 2.20874 2.22526 2.22799 2.25158 2.26828 2.29927 2.33006 2.36950 2.38130 2.39600 2.42078 2.43087 2.44105 2.44574 2.46100 2.48854 2.49148 2.50966 2.51807 2.53103 2.53667 2.53893 2.54311 2.54964 2.55973 2.56642 2.57134 2.57680 2.58615 2.58710 2.59851 2.61066 2.61836 2.62394 2.63045 2.64014 2.68200 2.68928 2.69480 2.71850 2.75131 2.75411 2.76780 2.78265 2.81311 2.84959 2.85385 2.86536 2.86877 2.88051 2.89734 2.91437 2.91812 2.94733 2.97052 2.99791 3.00695 3.04009 3.05167 3.09428 3.10423 3.15372 3.17582 3.22901 3.25061 3.26616 3.29138 3.32994 3.34996 3.39208 3.49707 3.58316 3.62079 3.62696 3.64492 3.72055 3.75150 3.77237 3.78784 3.79040 3.80976 3.82472 3.82811 3.83550 3.83898 3.84736 3.86992 3.93337 3.95417 4.00112 4.01051 4.04043 4.13628 4.28041 4.29663 4.50399 4.57907 4.74282 4.85103 4.89903 5.04663 5.11088 5.25109 5.42386 5.78814 7.97510 17.29691 17.49979 17.57298 23.76192 23.81574 23.83026 23.85634 23.93262 23.94613 23.97265 23.98493 23.99118 35.49605 35.56885 35.61890 35.63804 50.02128 189.13987 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S O N N N N C C C C C C C C C H H H H H H H H H H H H H H H H 0.326586 -0.503257 -0.101035 0.100003 -0.182440 -0.412668 0.706557 -0.355677 -0.571710 -0.644458 -0.573733 -0.218499 -0.394561 0.168706 -0.252200 0.153449 0.162217 0.161026 0.155765 0.164141 0.157193 0.157908 0.160840 0.162425 0.203130 0.190441 0.209265 0.346012 0.175814 0.172221 0.176538 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O N N N N C C C C C C C C C 0.326586 -0.503257 -0.101035 0.100003 -0.182440 -0.066656 0.706557 -0.355677 -0.095018 -0.167359 -0.092560 -0.218499 0.208275 0.168706 0.272373 -0.00000 2.22277953e+00 1.38285036e-02 9.21032870e-02 2.89817879e+02 -4.48933370e-01 2.32158303e+02 2.88102613e-01 4.69283633e+00 1.64623776e+02 -9.5562 -2.5083 0.0017 0.0020 0.0022 13.2144 26.4427 45.3914 54.8182 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.8040 44.2925 54.1701 91.8360 97.9963 106.0925 148.6977 172.5982 181.4036 195.8715 235.9181 254.6660 269.9920 291.0528 297.1440 313.3316 333.3591 370.4269 375.5538 389.1331 406.0682 411.8925 460.0792 466.5258 573.8442 581.2389 620.7830 657.1611 664.2535 757.1470 762.8751 777.0384 834.0438 912.5025 937.4092 950.1253 976.3768 1038.9123 1051.8497 1066.1827 1080.9037 1104.0944 1108.5327 1145.4807 1154.9092 1188.7218 1219.8265 1223.7416 1236.0967 1282.0384 1307.6094 1335.8244 1398.4175 1399.3656 1421.1615 1443.5739 1454.5285 1470.2803 1473.3355 1473.3799 1474.0002 1482.0939 1487.9965 1491.8943 1493.4383 1495.3730 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;3;4;5;6;2;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0O0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4228,.717,-.3049;2.1589,1.2761,-.7726;-1.5788,-1.2559,.8576;1.8884,-.5252,.6329;-.2296,-1.4588,1.0537;3.9983,.1007,-.1673;-3.2559,.2576,-.2085;-1.8597,-.1873,.1796;-3.4851,1.709,.2637;-4.3022,-.6601,.4435;-3.3974,.1835,-1.7449;.5085,-.5228,.516;2.5057,-1.5839,1.4525;2.6728,.3373,-.1464;4.8888,.9547,-.9457;-2.7969,2.4072,-.2209;-4.5036,2.0171,.013;-3.355,1.7929,1.3461;-4.2302,-.6349,1.5331;-5.3002,-.3183,.157;-4.1871,-1.695,.1148;-2.7001,.8596,-2.2469;-3.2119,-.8321,-2.1046;-4.4121,.4724,-2.0317;1.7751,-1.9372,2.1725;3.352,-1.1725,2.001;2.8292,-2.4237,.833;4.3863,-.7223,.2655;4.6514,.9089,-2.0111;5.9083,.6051,-.7941;4.8176,1.9924,-.6152; Gaussian 16 21-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C9H16N4OS)] 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 0 0 0 0 0 0 212.1874999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;3;4;5;6;2;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0O0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4228,.717,-.3049;2.1589,1.2761,-.7726;-1.5788,-1.2559,.8576;1.8884,-.5252,.6329;-.2296,-1.4588,1.0537;3.9983,.1007,-.1673;-3.2559,.2576,-.2085;-1.8597,-.1873,.1796;-3.4851,1.709,.2637;-4.3022,-.6601,.4435;-3.3974,.1835,-1.7449;.5085,-.5228,.516;2.5057,-1.5839,1.4525;2.6728,.3373,-.1464;4.8888,.9547,-.9457;-2.7969,2.4072,-.2209;-4.5036,2.0171,.013;-3.355,1.7929,1.3461;-4.2302,-.6349,1.5331;-5.3002,-.3183,.157;-4.1871,-1.695,.1148;-2.7001,.8596,-2.2469;-3.2119,-.8321,-2.1046;-4.4121,.4724,-2.0317;1.7751,-1.9372,2.1725;3.352,-1.1725,2.001;2.8292,-2.4237,.833;4.3863,-.7223,.2655;4.6514,.9089,-2.0111;5.9083,.6051,-.7941;4.8176,1.9924,-.6152; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/te #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 tebuthiuron CONF4 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 26 27 28 29 30 31 32 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 449 A 434 A 434 682 449 61 61 1161.4245660165 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0292373025 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.682707 0.000000 2.565131 4.799899 0.000000 2.786423 2.300705 3.550418 0.000000 2.572378 4.064475 1.378374 2.352527 0.000000 4.465978 2.265198 5.830444 2.341715 4.668775 0.000000 2.871669 5.538578 2.497963 5.271043 3.701001 7.255958 0.000000 1.765510 4.381517 1.296410 3.790508 2.244608 5.875316 1.515809 0.000000 3.268782 5.754728 3.574526 5.831150 4.610557 7.666389 1.543409 2.498936 0.000000 4.183966 6.853717 2.818387 6.194892 4.194771 8.357562 1.536837 2.501736 2.512448 0.000000 3.347521 5.745550 3.485993 5.839074 4.534746 7.562469 1.544652 2.491018 2.523712 2.513787 0.000000 1.754439 2.760492 2.238464 1.384865 1.307679 3.610303 3.912016 2.415366 4.581797 4.813113 4.567869 0.000000 4.118130 3.640207 4.140567 1.474377 2.767024 2.772982 6.272612 4.756886 6.938752 6.943944 6.942119 2.447898 0.000000 3.122817 1.239969 4.649910 1.402271 3.617955 1.346629 5.929491 4.574359 6.322116 7.070506 6.278938 2.421267 2.505077 0.000000 5.355434 2.754158 7.068823 3.699277 6.001705 1.458894 8.207636 6.936352 8.494371 9.434571 8.360250 4.848382 4.227930 2.435371 0.000000 2.915443 5.113118 4.008102 5.592796 4.812600 7.176129 2.198085 2.787407 1.093617 3.480713 2.761814 4.478012 6.844444 5.848665 7.855241 0.000000 4.294620 6.749480 4.469940 6.906861 5.606419 8.717030 2.168348 3.446287 1.093203 2.719068 2.770486 5.641307 8.010597 7.372039 9.500771 1.766255 0.000000 3.532815 5.929535 3.562139 5.777145 4.519665 7.695736 2.187184 2.741847 1.093338 2.780157 3.485071 4.580148 6.764784 6.378086 8.597384 1.773139 1.773879 0.000000 4.438667 7.056144 2.805715 6.185416 4.112617 8.434453 2.186076 2.766155 2.767662 1.092345 3.479742 4.847887 6.802898 7.170527 9.582664 3.792721 3.068947 2.587491 0.000000 5.007355 7.684050 3.901119 7.207245 5.274047 9.313522 2.155078 3.443011 2.723169 1.093122 2.736723 5.823292 8.013211 8.005583 10.327233 3.719871 2.471720 3.107236 1.771655 0.000000 4.490410 7.063108 2.747401 6.208753 4.074261 8.384809 2.187276 2.773852 3.478760 1.091852 2.758791 4.856299 6.826111 7.159367 9.514115 4.344303 3.726910 3.791292 1.771251 1.770810 0.000000 2.996261 5.094789 3.920560 5.591466 4.729926 7.054675 2.196954 2.773059 2.764271 3.480571 1.093322 4.454082 6.837862 5.792427 7.700192 2.551316 3.114416 3.769557 4.343214 3.731883 3.783522 0.000000 3.662998 5.921519 3.409053 5.796601 4.388834 7.523944 2.187385 2.731598 3.484365 2.776867 1.093311 4.561137 6.775620 6.311196 8.375969 3.770080 3.777631 4.338025 3.782746 3.120882 2.573252 1.773137 0.000000 4.353886 6.738720 4.400373 6.913152 5.544641 8.622608 2.169618 3.440882 2.767215 2.724173 1.093402 5.629667 8.014030 7.332705 9.376547 3.103451 2.564179 3.777642 3.737268 2.490839 3.058707 1.768470 1.774172 0.000000 4.244202 4.375633 3.666290 2.092126 2.345089 3.817043 5.983067 4.499587 6.678942 6.446232 6.826253 2.519776 1.084844 3.369887 5.270795 6.745749 7.728025 6.396504 6.178097 7.532785 6.312006 6.883352 6.662222 7.858996 0.000000 4.810032 3.887395 5.062248 2.105450 3.715753 2.596190 7.112693 5.608034 7.620142 7.827767 7.837325 3.273091 1.089202 2.711461 3.945898 7.453786 8.708346 7.362463 7.615573 8.887591 7.789022 7.668196 7.749596 8.902238 1.760850 0.000000 4.661970 4.088422 4.560064 2.128200 3.214910 2.956290 6.730623 5.235850 7.567886 7.356458 7.225796 3.016562 1.092523 2.933671 4.338113 7.489986 8.611730 7.502456 7.316053 8.424692 7.090509 7.130053 6.903382 8.308432 1.772548 1.789750 0.000000 5.052173 3.167376 6.018054 2.532446 4.740223 1.007558 7.719273 6.269459 8.238324 8.690466 8.089924 3.891015 2.384941 2.056340 2.128848 7.850345 9.305785 8.211047 8.709648 9.695465 8.629727 7.683139 7.959986 9.171508 3.454067 2.069913 2.375115 0.000000 5.356901 2.807355 7.192474 4.084350 6.230855 2.116515 8.136305 6.956725 8.486387 9.415611 8.085808 5.059656 4.776531 2.778356 1.092479 7.805592 9.441369 8.726689 9.686507 10.258728 9.456245 7.355446 8.054305 9.074121 5.820319 4.702999 4.745064 2.813221 0.000000 6.351041 3.809031 7.889764 4.412939 6.734103 2.072618 9.189486 7.868849 9.517083 10.362750 9.363635 5.669844 4.627873 3.310641 1.088429 8.908260 10.538187 9.581272 10.475853 11.286633 10.394006 8.733837 9.325311 10.395273 5.687482 4.184225 4.615421 2.280683 1.775716 0.000000 5.402313 2.757945 7.323520 4.059105 6.337965 2.109596 8.267762 7.068882 8.353927 9.556480 8.487242 5.116065 4.733967 2.749446 1.091320 7.635962 9.342359 8.407005 9.663347 10.406957 9.757805 7.775638 8.641079 9.460691 5.698211 4.359959 5.054946 2.886391 1.774774 1.773765 0.000000 C9H16N4OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.1874999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;3;4;5;6;2;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0O0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4053,-.7404,-.1652;2.1751,-1.4738,-.1377;-1.5576,1.5314,.1362;1.9087,.8114,-.1316;-.2078,1.8096,.1098;4.0163,-.1789,.1153;-3.2379,-.3142,.0373;-1.8406,.2727,.0093;-3.4664,-1.164,-1.2307;-4.2822,.8121,.0891;-3.3834,-1.2043,1.2914;.5285,.7399,-.0437;2.5285,2.1492,-.1216;2.6908,-.3496,-.0497;4.9046,-1.3329,.202;-2.7796,-2.0137,-1.2792;-4.4856,-1.5593,-1.2255;-3.3335,-.5621,-2.1337;-4.2074,1.4649,-.7835;-5.2811,.3682,.1016;-4.1677,1.423,.9868;-2.6876,-2.0474,1.2702;-3.1985,-.6278,2.2018;-4.399,-1.6068,1.3368;1.8,2.8729,-.4712;3.3761,2.1626,-.8055;2.8506,2.4266,.8848;4.4057,.735,.2837;4.6645,-1.9543,1.0679;5.9246,-.9662,.3005;4.8339,-1.945,-.6987; 1.3381643 0.2744570 0.2412686 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 434 RedAO= T EigKep= 2.11D-06 NBF= 434 NBsUse= 434 1.00D-06 EigRej= -1.00D+00 NBFU= 434 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 446 446 446 446 446 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1045.27424377729 -1045.27424378 1 1.041899514251e+03 -4.777438787670e+03 1.528862308572e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830739685 LenY= 2830537635 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. PT330.900S 2022-09-21T01:17:07.000 -88.89065 -19.10704 -14.37915 -14.34798 -14.34333 -14.33766 -10.31821 -10.28385 -10.23700 -10.20454 -10.20044 -10.19792 -10.15759 -10.15749 -10.15344 -7.97645 -5.93936 -5.93573 -5.93208 -1.07565 -1.03498 -0.96787 -0.93344 -0.85163 -0.81029 -0.78997 -0.72540 -0.71415 -0.68700 -0.68440 -0.64596 -0.61431 -0.58815 -0.55503 -0.53423 -0.49822 -0.49414 -0.47538 -0.45850 -0.45317 -0.44300 -0.43966 -0.43649 -0.42672 -0.42349 -0.40667 -0.39890 -0.39234 -0.38876 -0.37984 -0.36490 -0.35836 -0.34106 -0.33452 -0.32276 -0.31376 -0.29486 -0.29248 -0.27511 -0.27284 -0.24015 -0.03209 0.00054 0.00459 0.00937 0.02040 0.02411 0.02859 0.03091 0.03634 0.04035 0.04610 0.04877 0.05067 0.05301 0.06097 0.06562 0.06801 0.07131 0.07326 0.07788 0.08246 0.08793 0.09787 0.09944 0.10514 0.10988 0.11017 0.11727 0.11870 0.12772 0.13002 0.13587 0.13893 0.14486 0.14555 0.15050 0.15670 0.16307 0.16578 0.17099 0.17819 0.18208 0.18906 0.19185 0.19496 0.20013 0.20185 0.20413 0.20604 0.20906 0.21165 0.21636 0.21912 0.22148 0.22523 0.22973 0.23749 0.24057 0.24230 0.24777 0.25105 0.25568 0.25763 0.25926 0.26409 0.26632 0.27017 0.27257 0.27821 0.28652 0.28876 0.29275 0.29452 0.30156 0.30813 0.31368 0.31819 0.32568 0.33182 0.33829 0.34695 0.35040 0.35578 0.35942 0.36332 0.37110 0.38658 0.39842 0.40606 0.41444 0.41728 0.43336 0.44337 0.44719 0.45467 0.46000 0.47199 0.48342 0.49000 0.49418 0.50152 0.51644 0.52092 0.53160 0.53627 0.54224 0.54746 0.55651 0.56452 0.57317 0.58428 0.59721 0.60283 0.61171 0.62265 0.62992 0.64014 0.64503 0.65007 0.65663 0.66316 0.67201 0.67597 0.67757 0.68758 0.69281 0.70013 0.70770 0.71472 0.72347 0.73533 0.73897 0.74443 0.75684 0.76835 0.77486 0.78072 0.78547 0.79377 0.79995 0.81018 0.81329 0.83121 0.83787 0.84792 0.86279 0.87055 0.88994 0.89401 0.90764 0.91372 0.92687 0.93532 0.94964 0.95883 0.98185 0.99912 1.00699 1.02393 1.03567 1.04518 1.05363 1.06987 1.07896 1.09321 1.10961 1.12925 1.13905 1.15522 1.17071 1.20354 1.20965 1.22709 1.24371 1.24809 1.25513 1.27052 1.28510 1.30766 1.32698 1.36815 1.38082 1.38903 1.40711 1.42202 1.45445 1.45692 1.46035 1.46518 1.47343 1.47552 1.48237 1.49654 1.50566 1.51317 1.53286 1.54274 1.55667 1.55923 1.56317 1.56436 1.57580 1.59124 1.59909 1.61700 1.62442 1.63318 1.63934 1.65253 1.66649 1.67670 1.68476 1.69266 1.69281 1.71570 1.72488 1.72794 1.74247 1.75809 1.76118 1.76894 1.77672 1.77968 1.79449 1.80715 1.81957 1.83412 1.84022 1.85026 1.87409 1.88687 1.93250 1.94477 1.96612 1.99260 2.01768 2.01944 2.02522 2.04600 2.04880 2.06542 2.07269 2.09182 2.10353 2.11976 2.13746 2.14053 2.15781 2.20049 2.20874 2.22526 2.22799 2.25158 2.26828 2.29927 2.33006 2.36950 2.38130 2.39600 2.42078 2.43087 2.44105 2.44574 2.46100 2.48854 2.49148 2.50966 2.51807 2.53103 2.53667 2.53893 2.54311 2.54964 2.55973 2.56642 2.57134 2.57680 2.58615 2.58710 2.59851 2.61066 2.61836 2.62394 2.63045 2.64014 2.68200 2.68928 2.69480 2.71850 2.75131 2.75411 2.76780 2.78265 2.81311 2.84959 2.85385 2.86536 2.86877 2.88051 2.89734 2.91437 2.91812 2.94733 2.97052 2.99791 3.00695 3.04009 3.05167 3.09428 3.10423 3.15372 3.17582 3.22901 3.25061 3.26616 3.29138 3.32994 3.34996 3.39208 3.49707 3.58316 3.62079 3.62696 3.64492 3.72055 3.75150 3.77237 3.78784 3.79040 3.80976 3.82472 3.82811 3.83550 3.83898 3.84736 3.86992 3.93337 3.95417 4.00112 4.01051 4.04043 4.13628 4.28041 4.29663 4.50399 4.57907 4.74282 4.85103 4.89903 5.04663 5.11088 5.25109 5.42386 5.78814 7.97510 17.29691 17.49979 17.57298 23.76192 23.81574 23.83026 23.85634 23.93262 23.94613 23.97265 23.98493 23.99118 35.49605 35.56885 35.61890 35.63804 50.02128 189.13987 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S O N N N N C C C C C C C C C H H H H H H H H H H H H H H H H 0.326587 -0.503257 -0.101034 0.100004 -0.182440 -0.412669 0.706557 -0.355677 -0.571710 -0.644458 -0.573733 -0.218500 -0.394561 0.168706 -0.252200 0.153449 0.162217 0.161026 0.155765 0.164141 0.157193 0.157908 0.160840 0.162425 0.203130 0.190441 0.209265 0.346012 0.175814 0.172221 0.176538 -0.00000 5.6497 0.0352 0.2341 5.6547 -55.5884 -108.4213 -98.8958 18.5722 3.0739 -1.9272 32.0468 -20.7862 -11.2606 18.5722 3.0739 -1.9272 172.2674 -9.6982 0.2057 29.7322 2.2044 10.9915 8.0679 0.3916 -2.5926 -0.2633 -3918.8419 -1031.2134 -311.6736 86.1540 58.2964 74.5848 -10.9411 2.0303 -0.6020 -948.2990 -885.4136 -215.9537 -5.5054 5.5556 -4.4830 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-196 APULGAR 2022-09-21T00:00:00.000 0 Wavefunction tebuthiuronCONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1045.2742438 RMSD=3.791e-09 Dipole=2.2229169,-0.0684307,-0.0581092 Quadrupole=23.7830377,-14.1386299,-9.6444078,-12.2927494,6.8156707,3.0649348 PG=C01 [X(C9H16N4O1S1)] 0 -0.4228398958 0.7169995547 -0.3048710446 0 2.1589363256 1.2760853628 -0.7726006965 0 -1.5787707302 -1.2558915161 0.8576347481 0 1.8883700158 -0.5252216355 0.6328641163 0 -0.2295839242 -1.4587921217 1.0536992967 0 3.9982671965 0.1006952055 -0.1672563094 0 -3.2558782343 0.2575587522 -0.2084788307 0 -1.8597296913 -0.1872672598 0.1795619822 0 -3.4851312768 1.7089563492 0.2637491016 0 -4.3021557596 -0.6601304683 0.4434545547 0 -3.3973568502 0.183530968 -1.7448557011 0 0.508450689 -0.5227610634 0.5159503969 0 2.5056887235 -1.5839490607 1.4524998757 0 2.6727509026 0.3372937708 -0.146352088 0 4.888799459 0.9547225781 -0.9456915695 0 -2.7968932771 2.4071538365 -0.2208613888 0 -4.5035922541 2.0170766287 0.0129684296 0 -3.35500309 1.7929229987 1.3460638963 0 -4.2301971127 -0.6348637591 1.5331335399 0 -5.3001716199 -0.3183280882 0.1570080928 0 -4.1871474376 -1.6949774386 0.1148125735 0 -2.7000557311 0.8595938515 -2.2469153557 0 -3.2118804089 -0.8320932306 -2.1046264525 0 -4.4121469562 0.4724090653 -2.0316965968 0 1.7751309855 -1.9372289182 2.1724753619 0 3.3519520282 -1.172482216 2.0010378195 0 2.8291616801 -2.4236707608 0.832952512 0 4.3862654206 -0.7223186069 0.2655007942 0 4.6514437046 0.9089458215 -2.0110911195 0 5.9083405898 0.6051000141 -0.7941047433 0 4.8175892794 1.9923672684 -0.6152344332 Gaussian 16 21-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C9H16N4OS)] 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 0 0 0 0 0 0 212.1874999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;3;4;5;6;2;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0O0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4228,.717,-.3049;2.1589,1.2761,-.7726;-1.5788,-1.2559,.8576;1.8884,-.5252,.6329;-.2296,-1.4588,1.0537;3.9983,.1007,-.1673;-3.2559,.2576,-.2085;-1.8597,-.1873,.1796;-3.4851,1.709,.2637;-4.3022,-.6601,.4435;-3.3974,.1835,-1.7449;.5085,-.5228,.516;2.5057,-1.5839,1.4525;2.6728,.3373,-.1464;4.8888,.9547,-.9457;-2.7969,2.4072,-.2209;-4.5036,2.0171,.013;-3.355,1.7929,1.3461;-4.2302,-.6349,1.5331;-5.3002,-.3183,.157;-4.1871,-1.695,.1148;-2.7001,.8596,-2.2469;-3.2119,-.8321,-2.1046;-4.4121,.4724,-2.0317;1.7751,-1.9372,2.1725;3.352,-1.1725,2.001;2.8292,-2.4237,.833;4.3863,-.7223,.2655;4.6514,.9089,-2.0111;5.9083,.6051,-.7941;4.8176,1.9924,-.6152; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/te #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 tebuthiuron CONF4 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 26 27 28 29 30 31 32 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 449 A 434 A 434 682 449 61 61 1161.4245660165 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0292373025 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.682707 0.000000 2.565131 4.799899 0.000000 2.786423 2.300705 3.550418 0.000000 2.572378 4.064475 1.378374 2.352527 0.000000 4.465978 2.265198 5.830444 2.341715 4.668775 0.000000 2.871669 5.538578 2.497963 5.271043 3.701001 7.255958 0.000000 1.765510 4.381517 1.296410 3.790508 2.244608 5.875316 1.515809 0.000000 3.268782 5.754728 3.574526 5.831150 4.610557 7.666389 1.543409 2.498936 0.000000 4.183966 6.853717 2.818387 6.194892 4.194771 8.357562 1.536837 2.501736 2.512448 0.000000 3.347521 5.745550 3.485993 5.839074 4.534746 7.562469 1.544652 2.491018 2.523712 2.513787 0.000000 1.754439 2.760492 2.238464 1.384865 1.307679 3.610303 3.912016 2.415366 4.581797 4.813113 4.567869 0.000000 4.118130 3.640207 4.140567 1.474377 2.767024 2.772982 6.272612 4.756886 6.938752 6.943944 6.942119 2.447898 0.000000 3.122817 1.239969 4.649910 1.402271 3.617955 1.346629 5.929491 4.574359 6.322116 7.070506 6.278938 2.421267 2.505077 0.000000 5.355434 2.754158 7.068823 3.699277 6.001705 1.458894 8.207636 6.936352 8.494371 9.434571 8.360250 4.848382 4.227930 2.435371 0.000000 2.915443 5.113118 4.008102 5.592796 4.812600 7.176129 2.198085 2.787407 1.093617 3.480713 2.761814 4.478012 6.844444 5.848665 7.855241 0.000000 4.294620 6.749480 4.469940 6.906861 5.606419 8.717030 2.168348 3.446287 1.093203 2.719068 2.770486 5.641307 8.010597 7.372039 9.500771 1.766255 0.000000 3.532815 5.929535 3.562139 5.777145 4.519665 7.695736 2.187184 2.741847 1.093338 2.780157 3.485071 4.580148 6.764784 6.378086 8.597384 1.773139 1.773879 0.000000 4.438667 7.056144 2.805715 6.185416 4.112617 8.434453 2.186076 2.766155 2.767662 1.092345 3.479742 4.847887 6.802898 7.170527 9.582664 3.792721 3.068947 2.587491 0.000000 5.007355 7.684050 3.901119 7.207245 5.274047 9.313522 2.155078 3.443011 2.723169 1.093122 2.736723 5.823292 8.013211 8.005583 10.327233 3.719871 2.471720 3.107236 1.771655 0.000000 4.490410 7.063108 2.747401 6.208753 4.074261 8.384809 2.187276 2.773852 3.478760 1.091852 2.758791 4.856299 6.826111 7.159367 9.514115 4.344303 3.726910 3.791292 1.771251 1.770810 0.000000 2.996261 5.094789 3.920560 5.591466 4.729926 7.054675 2.196954 2.773059 2.764271 3.480571 1.093322 4.454082 6.837862 5.792427 7.700192 2.551316 3.114416 3.769557 4.343214 3.731883 3.783522 0.000000 3.662998 5.921519 3.409053 5.796601 4.388834 7.523944 2.187385 2.731598 3.484365 2.776867 1.093311 4.561137 6.775620 6.311196 8.375969 3.770080 3.777631 4.338025 3.782746 3.120882 2.573252 1.773137 0.000000 4.353886 6.738720 4.400373 6.913152 5.544641 8.622608 2.169618 3.440882 2.767215 2.724173 1.093402 5.629667 8.014030 7.332705 9.376547 3.103451 2.564179 3.777642 3.737268 2.490839 3.058707 1.768470 1.774172 0.000000 4.244202 4.375633 3.666290 2.092126 2.345089 3.817043 5.983067 4.499587 6.678942 6.446232 6.826253 2.519776 1.084844 3.369887 5.270795 6.745749 7.728025 6.396504 6.178097 7.532785 6.312006 6.883352 6.662222 7.858996 0.000000 4.810032 3.887395 5.062248 2.105450 3.715753 2.596190 7.112693 5.608034 7.620142 7.827767 7.837325 3.273091 1.089202 2.711461 3.945898 7.453786 8.708346 7.362463 7.615573 8.887591 7.789022 7.668196 7.749596 8.902238 1.760850 0.000000 4.661970 4.088422 4.560064 2.128200 3.214910 2.956290 6.730623 5.235850 7.567886 7.356458 7.225796 3.016562 1.092523 2.933671 4.338113 7.489986 8.611730 7.502456 7.316053 8.424692 7.090509 7.130053 6.903382 8.308432 1.772548 1.789750 0.000000 5.052173 3.167376 6.018054 2.532446 4.740223 1.007558 7.719273 6.269459 8.238324 8.690466 8.089924 3.891015 2.384941 2.056340 2.128848 7.850345 9.305785 8.211047 8.709648 9.695465 8.629727 7.683139 7.959986 9.171508 3.454067 2.069913 2.375115 0.000000 5.356901 2.807355 7.192474 4.084350 6.230855 2.116515 8.136305 6.956725 8.486387 9.415611 8.085808 5.059656 4.776531 2.778356 1.092479 7.805592 9.441369 8.726689 9.686507 10.258728 9.456245 7.355446 8.054305 9.074121 5.820319 4.702999 4.745064 2.813221 0.000000 6.351041 3.809031 7.889764 4.412939 6.734103 2.072618 9.189486 7.868849 9.517083 10.362750 9.363635 5.669844 4.627873 3.310641 1.088429 8.908260 10.538187 9.581272 10.475853 11.286633 10.394006 8.733837 9.325311 10.395273 5.687482 4.184225 4.615421 2.280683 1.775716 0.000000 5.402313 2.757945 7.323520 4.059105 6.337965 2.109596 8.267762 7.068882 8.353927 9.556480 8.487242 5.116065 4.733967 2.749446 1.091320 7.635962 9.342359 8.407005 9.663347 10.406957 9.757805 7.775638 8.641079 9.460691 5.698211 4.359959 5.054946 2.886391 1.774774 1.773765 0.000000 C9H16N4OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.1874999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;3;4;5;6;2;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0O0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4053,-.7404,-.1652;2.1751,-1.4738,-.1377;-1.5576,1.5314,.1362;1.9087,.8114,-.1316;-.2078,1.8096,.1098;4.0163,-.1789,.1153;-3.2379,-.3142,.0373;-1.8406,.2727,.0093;-3.4664,-1.164,-1.2307;-4.2822,.8121,.0891;-3.3834,-1.2043,1.2914;.5285,.7399,-.0437;2.5285,2.1492,-.1216;2.6908,-.3496,-.0497;4.9046,-1.3329,.202;-2.7796,-2.0137,-1.2792;-4.4856,-1.5593,-1.2255;-3.3335,-.5621,-2.1337;-4.2074,1.4649,-.7835;-5.2811,.3682,.1016;-4.1677,1.423,.9868;-2.6876,-2.0474,1.2702;-3.1985,-.6278,2.2018;-4.399,-1.6068,1.3368;1.8,2.8729,-.4712;3.3761,2.1626,-.8055;2.8506,2.4266,.8848;4.4057,.735,.2837;4.6645,-1.9543,1.0679;5.9246,-.9662,.3005;4.8339,-1.945,-.6987; 1.3381643 0.2744570 0.2412686 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 434 RedAO= T EigKep= 2.11D-06 NBF= 434 NBsUse= 434 1.00D-06 EigRej= -1.00D+00 NBFU= 434 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 446 446 446 446 446 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1045.27424377729 -1045.27424378 1 1.041899514251e+03 -4.777438787670e+03 1.528862308572e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830739685 LenY= 2830537635 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.9956 248.19 0.4150 0.000 61 62 0.69773 -1045.09065814 2 Singlet-A 5.3325 232.51 0.0046 0.000 59 62 0.16608 60 62 0.67669 3 Singlet-A 5.7280 216.45 0.0005 0.000 61 64 0.64426 61 66 -0.24040 61 67 0.10509 4 Singlet-A 5.7827 214.40 0.0042 0.000 61 63 0.69011 5 Singlet-A 5.9277 209.16 0.0040 0.000 57 62 -0.33925 58 62 0.31623 59 62 0.49478 61 65 0.11667 6 Singlet-A 5.9704 207.66 0.0138 0.000 57 62 -0.15833 58 62 0.48395 59 62 -0.33558 60 62 0.12643 61 65 -0.30025 7 Singlet-A 6.1026 203.17 0.0468 0.000 57 62 -0.31218 59 62 -0.30426 61 65 0.52041 8 Singlet-A 6.3156 196.31 0.0174 0.000 56 62 0.33076 57 62 0.28182 58 62 0.20314 60 64 -0.19338 60 65 0.27581 61 64 0.14179 61 65 0.14990 61 66 0.24010 9 Singlet-A 6.3517 195.20 0.0117 0.000 56 62 -0.13440 57 62 -0.16470 58 62 -0.11482 59 63 0.11377 59 64 0.12367 60 64 0.10374 61 64 0.21134 61 66 0.51838 61 67 -0.17091 61 68 -0.14618 10 Singlet-A 6.3877 194.10 0.0294 0.000 56 62 0.34865 57 62 -0.28111 58 62 -0.19623 60 64 0.22638 60 65 0.33834 60 66 -0.12389 61 65 -0.16801 PT8184.800S 2022-09-21T01:26:17.000 -88.89065 -19.10704 -14.37915 -14.34798 -14.34333 -14.33766 -10.31821 -10.28385 -10.23700 -10.20454 -10.20044 -10.19792 -10.15759 -10.15749 -10.15344 -7.97645 -5.93936 -5.93573 -5.93208 -1.07565 -1.03498 -0.96787 -0.93344 -0.85163 -0.81029 -0.78997 -0.72540 -0.71415 -0.68700 -0.68440 -0.64596 -0.61431 -0.58815 -0.55503 -0.53423 -0.49822 -0.49414 -0.47538 -0.45850 -0.45317 -0.44300 -0.43966 -0.43649 -0.42672 -0.42349 -0.40667 -0.39890 -0.39234 -0.38876 -0.37984 -0.36490 -0.35836 -0.34106 -0.33452 -0.32276 -0.31376 -0.29486 -0.29248 -0.27511 -0.27284 -0.24015 -0.03209 0.00054 0.00459 0.00937 0.02040 0.02411 0.02859 0.03091 0.03634 0.04035 0.04610 0.04877 0.05067 0.05301 0.06097 0.06562 0.06801 0.07131 0.07326 0.07788 0.08246 0.08793 0.09787 0.09944 0.10514 0.10988 0.11017 0.11727 0.11870 0.12772 0.13002 0.13587 0.13893 0.14486 0.14555 0.15050 0.15670 0.16307 0.16578 0.17099 0.17819 0.18208 0.18906 0.19185 0.19496 0.20013 0.20185 0.20413 0.20604 0.20906 0.21165 0.21636 0.21912 0.22148 0.22523 0.22973 0.23749 0.24057 0.24230 0.24777 0.25105 0.25568 0.25763 0.25926 0.26409 0.26632 0.27017 0.27257 0.27821 0.28652 0.28876 0.29275 0.29452 0.30156 0.30813 0.31368 0.31819 0.32568 0.33182 0.33829 0.34695 0.35040 0.35578 0.35942 0.36332 0.37110 0.38658 0.39842 0.40606 0.41444 0.41728 0.43336 0.44337 0.44719 0.45467 0.46000 0.47199 0.48342 0.49000 0.49418 0.50152 0.51644 0.52092 0.53160 0.53627 0.54224 0.54746 0.55651 0.56452 0.57317 0.58428 0.59721 0.60283 0.61171 0.62265 0.62992 0.64014 0.64503 0.65007 0.65663 0.66316 0.67201 0.67597 0.67757 0.68758 0.69281 0.70013 0.70770 0.71472 0.72347 0.73533 0.73897 0.74443 0.75684 0.76835 0.77486 0.78072 0.78547 0.79377 0.79995 0.81018 0.81329 0.83121 0.83787 0.84792 0.86279 0.87055 0.88994 0.89401 0.90764 0.91372 0.92687 0.93532 0.94964 0.95883 0.98185 0.99912 1.00699 1.02393 1.03567 1.04518 1.05363 1.06987 1.07896 1.09321 1.10961 1.12925 1.13905 1.15522 1.17071 1.20354 1.20965 1.22709 1.24371 1.24809 1.25513 1.27052 1.28510 1.30766 1.32698 1.36815 1.38082 1.38903 1.40711 1.42202 1.45445 1.45692 1.46035 1.46518 1.47343 1.47552 1.48237 1.49654 1.50566 1.51317 1.53286 1.54274 1.55667 1.55923 1.56317 1.56436 1.57580 1.59124 1.59909 1.61700 1.62442 1.63318 1.63934 1.65253 1.66649 1.67670 1.68476 1.69266 1.69281 1.71570 1.72488 1.72794 1.74247 1.75809 1.76118 1.76894 1.77672 1.77968 1.79449 1.80715 1.81957 1.83412 1.84022 1.85026 1.87409 1.88687 1.93250 1.94477 1.96612 1.99260 2.01768 2.01944 2.02522 2.04600 2.04880 2.06542 2.07269 2.09182 2.10353 2.11976 2.13746 2.14053 2.15781 2.20049 2.20874 2.22526 2.22799 2.25158 2.26828 2.29927 2.33006 2.36950 2.38130 2.39600 2.42078 2.43087 2.44105 2.44574 2.46100 2.48854 2.49148 2.50966 2.51807 2.53103 2.53667 2.53893 2.54311 2.54964 2.55973 2.56642 2.57134 2.57680 2.58615 2.58710 2.59851 2.61066 2.61836 2.62394 2.63045 2.64014 2.68200 2.68928 2.69480 2.71850 2.75131 2.75411 2.76780 2.78265 2.81311 2.84959 2.85385 2.86536 2.86877 2.88051 2.89734 2.91437 2.91812 2.94733 2.97052 2.99791 3.00695 3.04009 3.05167 3.09428 3.10423 3.15372 3.17582 3.22901 3.25061 3.26616 3.29138 3.32994 3.34996 3.39208 3.49707 3.58316 3.62079 3.62696 3.64492 3.72055 3.75150 3.77237 3.78784 3.79040 3.80976 3.82472 3.82811 3.83550 3.83898 3.84736 3.86992 3.93337 3.95417 4.00112 4.01051 4.04043 4.13628 4.28041 4.29663 4.50399 4.57907 4.74282 4.85103 4.89903 5.04663 5.11088 5.25109 5.42386 5.78814 7.97510 17.29691 17.49979 17.57298 23.76192 23.81574 23.83026 23.85634 23.93262 23.94613 23.97265 23.98493 23.99118 35.49605 35.56885 35.61890 35.63804 50.02128 189.13987 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S O N N N N C C C C C C C C C H H H H H H H H H H H H H H H H 0.326587 -0.503257 -0.101034 0.100004 -0.182440 -0.412669 0.706557 -0.355677 -0.571710 -0.644458 -0.573733 -0.218500 -0.394561 0.168706 -0.252200 0.153449 0.162217 0.161026 0.155765 0.164141 0.157193 0.157908 0.160840 0.162425 0.203130 0.190441 0.209265 0.346012 0.175814 0.172221 0.176538 -0.00000 5.6497 0.0352 0.2341 5.6547 -55.5884 -108.4213 -98.8958 18.5722 3.0739 -1.9272 32.0468 -20.7862 -11.2606 18.5722 3.0739 -1.9272 172.2674 -9.6982 0.2057 29.7322 2.2044 10.9915 8.0679 0.3916 -2.5926 -0.2633 -3918.8419 -1031.2134 -311.6736 86.1540 58.2964 74.5848 -10.9411 2.0303 -0.6020 -948.2990 -885.4136 -215.9537 -5.5054 5.5556 -4.4830 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-196 APULGAR 2022-09-21T00:00:00.000 0 Electronic spectrum tebuthiuron CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1045.2742438 RMSD=3.831e-09 PG=C01 [X(C9H16N4O1S1)] 0 -0.4228398958 0.7169995547 -0.3048710446 0 2.1589363256 1.2760853628 -0.7726006965 0 -1.5787707302 -1.2558915161 0.8576347481 0 1.8883700158 -0.5252216355 0.6328641163 0 -0.2295839242 -1.4587921217 1.0536992967 0 3.9982671965 0.1006952055 -0.1672563094 0 -3.2558782343 0.2575587522 -0.2084788307 0 -1.8597296913 -0.1872672598 0.1795619822 0 -3.4851312768 1.7089563492 0.2637491016 0 -4.3021557596 -0.6601304683 0.4434545547 0 -3.3973568502 0.183530968 -1.7448557011 0 0.508450689 -0.5227610634 0.5159503969 0 2.5056887235 -1.5839490607 1.4524998757 0 2.6727509026 0.3372937708 -0.146352088 0 4.888799459 0.9547225781 -0.9456915695 0 -2.7968932771 2.4071538365 -0.2208613888 0 -4.5035922541 2.0170766287 0.0129684296 0 -3.35500309 1.7929229987 1.3460638963 0 -4.2301971127 -0.6348637591 1.5331335399 0 -5.3001716199 -0.3183280882 0.1570080928 0 -4.1871474376 -1.6949774386 0.1148125735 0 -2.7000557311 0.8595938515 -2.2469153557 0 -3.2118804089 -0.8320932306 -2.1046264525 0 -4.4121469562 0.4724090653 -2.0316965968 0 1.7751309855 -1.9372289182 2.1724753619 0 3.3519520282 -1.172482216 2.0010378195 0 2.8291616801 -2.4236707608 0.832952512 0 4.3862654206 -0.7223186069 0.2655007942 0 4.6514437046 0.9089458215 -2.0110911195 0 5.9083405898 0.6051000141 -0.7941047433 0 4.8175892794 1.9923672684 -0.6152344332 Gaussian 16 21-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C9H16N4OS)] 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 0 0 0 0 0 0 212.1874999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;3;4;5;6;2;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0O0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4228,.717,-.3049;2.1589,1.2761,-.7726;-1.5788,-1.2559,.8576;1.8884,-.5252,.6329;-.2296,-1.4588,1.0537;3.9983,.1007,-.1673;-3.2559,.2576,-.2085;-1.8597,-.1873,.1796;-3.4851,1.709,.2637;-4.3022,-.6601,.4435;-3.3974,.1835,-1.7449;.5085,-.5228,.516;2.5057,-1.5839,1.4525;2.6728,.3373,-.1464;4.8888,.9547,-.9457;-2.7969,2.4072,-.2209;-4.5036,2.0171,.013;-3.355,1.7929,1.3461;-4.2302,-.6349,1.5331;-5.3002,-.3183,.157;-4.1871,-1.695,.1148;-2.7001,.8596,-2.2469;-3.2119,-.8321,-2.1046;-4.4121,.4724,-2.0317;1.7751,-1.9372,2.1725;3.352,-1.1725,2.001;2.8292,-2.4237,.833;4.3863,-.7223,.2655;4.6514,.9089,-2.0111;5.9083,.6051,-.7941;4.8176,1.9924,-.6152; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/te #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 tebuthiuron CONF4 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 26 27 28 29 30 31 32 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 827 A 737 A 737 1060 827 61 61 1161.4245660165 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0292373025 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.682707 0.000000 2.565131 4.799899 0.000000 2.786423 2.300705 3.550418 0.000000 2.572378 4.064475 1.378374 2.352527 0.000000 4.465978 2.265198 5.830444 2.341715 4.668775 0.000000 2.871669 5.538578 2.497963 5.271043 3.701001 7.255958 0.000000 1.765510 4.381517 1.296410 3.790508 2.244608 5.875316 1.515809 0.000000 3.268782 5.754728 3.574526 5.831150 4.610557 7.666389 1.543409 2.498936 0.000000 4.183966 6.853717 2.818387 6.194892 4.194771 8.357562 1.536837 2.501736 2.512448 0.000000 3.347521 5.745550 3.485993 5.839074 4.534746 7.562469 1.544652 2.491018 2.523712 2.513787 0.000000 1.754439 2.760492 2.238464 1.384865 1.307679 3.610303 3.912016 2.415366 4.581797 4.813113 4.567869 0.000000 4.118130 3.640207 4.140567 1.474377 2.767024 2.772982 6.272612 4.756886 6.938752 6.943944 6.942119 2.447898 0.000000 3.122817 1.239969 4.649910 1.402271 3.617955 1.346629 5.929491 4.574359 6.322116 7.070506 6.278938 2.421267 2.505077 0.000000 5.355434 2.754158 7.068823 3.699277 6.001705 1.458894 8.207636 6.936352 8.494371 9.434571 8.360250 4.848382 4.227930 2.435371 0.000000 2.915443 5.113118 4.008102 5.592796 4.812600 7.176129 2.198085 2.787407 1.093617 3.480713 2.761814 4.478012 6.844444 5.848665 7.855241 0.000000 4.294620 6.749480 4.469940 6.906861 5.606419 8.717030 2.168348 3.446287 1.093203 2.719068 2.770486 5.641307 8.010597 7.372039 9.500771 1.766255 0.000000 3.532815 5.929535 3.562139 5.777145 4.519665 7.695736 2.187184 2.741847 1.093338 2.780157 3.485071 4.580148 6.764784 6.378086 8.597384 1.773139 1.773879 0.000000 4.438667 7.056144 2.805715 6.185416 4.112617 8.434453 2.186076 2.766155 2.767662 1.092345 3.479742 4.847887 6.802898 7.170527 9.582664 3.792721 3.068947 2.587491 0.000000 5.007355 7.684050 3.901119 7.207245 5.274047 9.313522 2.155078 3.443011 2.723169 1.093122 2.736723 5.823292 8.013211 8.005583 10.327233 3.719871 2.471720 3.107236 1.771655 0.000000 4.490410 7.063108 2.747401 6.208753 4.074261 8.384809 2.187276 2.773852 3.478760 1.091852 2.758791 4.856299 6.826111 7.159367 9.514115 4.344303 3.726910 3.791292 1.771251 1.770810 0.000000 2.996261 5.094789 3.920560 5.591466 4.729926 7.054675 2.196954 2.773059 2.764271 3.480571 1.093322 4.454082 6.837862 5.792427 7.700192 2.551316 3.114416 3.769557 4.343214 3.731883 3.783522 0.000000 3.662998 5.921519 3.409053 5.796601 4.388834 7.523944 2.187385 2.731598 3.484365 2.776867 1.093311 4.561137 6.775620 6.311196 8.375969 3.770080 3.777631 4.338025 3.782746 3.120882 2.573252 1.773137 0.000000 4.353886 6.738720 4.400373 6.913152 5.544641 8.622608 2.169618 3.440882 2.767215 2.724173 1.093402 5.629667 8.014030 7.332705 9.376547 3.103451 2.564179 3.777642 3.737268 2.490839 3.058707 1.768470 1.774172 0.000000 4.244202 4.375633 3.666290 2.092126 2.345089 3.817043 5.983067 4.499587 6.678942 6.446232 6.826253 2.519776 1.084844 3.369887 5.270795 6.745749 7.728025 6.396504 6.178097 7.532785 6.312006 6.883352 6.662222 7.858996 0.000000 4.810032 3.887395 5.062248 2.105450 3.715753 2.596190 7.112693 5.608034 7.620142 7.827767 7.837325 3.273091 1.089202 2.711461 3.945898 7.453786 8.708346 7.362463 7.615573 8.887591 7.789022 7.668196 7.749596 8.902238 1.760850 0.000000 4.661970 4.088422 4.560064 2.128200 3.214910 2.956290 6.730623 5.235850 7.567886 7.356458 7.225796 3.016562 1.092523 2.933671 4.338113 7.489986 8.611730 7.502456 7.316053 8.424692 7.090509 7.130053 6.903382 8.308432 1.772548 1.789750 0.000000 5.052173 3.167376 6.018054 2.532446 4.740223 1.007558 7.719273 6.269459 8.238324 8.690466 8.089924 3.891015 2.384941 2.056340 2.128848 7.850345 9.305785 8.211047 8.709648 9.695465 8.629727 7.683139 7.959986 9.171508 3.454067 2.069913 2.375115 0.000000 5.356901 2.807355 7.192474 4.084350 6.230855 2.116515 8.136305 6.956725 8.486387 9.415611 8.085808 5.059656 4.776531 2.778356 1.092479 7.805592 9.441369 8.726689 9.686507 10.258728 9.456245 7.355446 8.054305 9.074121 5.820319 4.702999 4.745064 2.813221 0.000000 6.351041 3.809031 7.889764 4.412939 6.734103 2.072618 9.189486 7.868849 9.517083 10.362750 9.363635 5.669844 4.627873 3.310641 1.088429 8.908260 10.538187 9.581272 10.475853 11.286633 10.394006 8.733837 9.325311 10.395273 5.687482 4.184225 4.615421 2.280683 1.775716 0.000000 5.402313 2.757945 7.323520 4.059105 6.337965 2.109596 8.267762 7.068882 8.353927 9.556480 8.487242 5.116065 4.733967 2.749446 1.091320 7.635962 9.342359 8.407005 9.663347 10.406957 9.757805 7.775638 8.641079 9.460691 5.698211 4.359959 5.054946 2.886391 1.774774 1.773765 0.000000 C9H16N4OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.1874999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;3;4;5;6;2;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0O0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4053,-.7404,-.1652;2.1751,-1.4738,-.1377;-1.5576,1.5314,.1362;1.9087,.8114,-.1316;-.2078,1.8096,.1098;4.0163,-.1789,.1153;-3.2379,-.3142,.0373;-1.8406,.2727,.0093;-3.4664,-1.164,-1.2307;-4.2822,.8121,.0891;-3.3834,-1.2043,1.2914;.5285,.7399,-.0437;2.5285,2.1492,-.1216;2.6908,-.3496,-.0497;4.9046,-1.3329,.202;-2.7796,-2.0137,-1.2792;-4.4856,-1.5593,-1.2255;-3.3335,-.5621,-2.1337;-4.2074,1.4649,-.7835;-5.2811,.3682,.1016;-4.1677,1.423,.9868;-2.6876,-2.0474,1.2702;-3.1985,-.6278,2.2018;-4.399,-1.6068,1.3368;1.8,2.8729,-.4712;3.3761,2.1626,-.8055;2.8506,2.4266,.8848;4.4057,.735,.2837;4.6645,-1.9543,1.0679;5.9246,-.9662,.3005;4.8339,-1.945,-.6987; 1.3381643 0.2744570 0.2412686 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 737 RedAO= T EigKep= 1.41D-06 NBF= 737 NBsUse= 737 1.00D-06 EigRej= -1.00D+00 NBFU= 737 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 815 815 815 815 815 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1045.27881540235 -1045.32555801674 -0.046742614388 -1045.32545588232 0.000102134415 -1045.32592835137 -0.000472469041 -1045.32595496074 -0.000026609370 -1045.32595873718 -0.000003776440 -1045.32595943924 -0.000000702060 -1045.32595944946 -0.000000010228 -1045.32595945538 -0.000000005919 -1045.32595945560 -0.000000000218 -1045.32595945560 0.000000000006 -1045.32595946 11 1.041676539396e+03 -4.777562030496e+03 1.529156810575e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2829766349 LenY= 2829081593 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. PT7009S 2022-09-21T01:34:09.000 -88.88809 -19.10582 -14.37694 -14.34655 -14.34142 -14.33564 -10.31461 -10.27998 -10.23387 -10.20234 -10.19847 -10.19624 -10.15610 -10.15603 -10.15197 -7.97243 -5.93517 -5.93169 -5.92880 -1.07146 -1.02961 -0.96428 -0.93088 -0.84851 -0.80573 -0.78627 -0.72332 -0.71171 -0.68621 -0.68344 -0.64297 -0.61186 -0.58576 -0.55195 -0.53174 -0.49632 -0.49289 -0.47370 -0.45683 -0.45185 -0.44221 -0.43826 -0.43459 -0.42542 -0.42242 -0.40526 -0.39804 -0.39139 -0.38809 -0.37914 -0.36453 -0.35685 -0.34028 -0.33374 -0.32155 -0.31194 -0.29313 -0.29076 -0.27453 -0.27119 -0.23875 -0.03181 -0.00067 0.00309 0.00823 0.01834 0.02281 0.02735 0.02963 0.03503 0.03917 0.04457 0.04734 0.04940 0.05131 0.05931 0.06329 0.06626 0.06963 0.07200 0.07592 0.08059 0.08610 0.09609 0.09743 0.10366 0.10634 0.10799 0.11517 0.11680 0.12523 0.12820 0.13295 0.13442 0.14125 0.14298 0.14701 0.15342 0.15933 0.16180 0.16534 0.17444 0.17791 0.18395 0.18667 0.19020 0.19513 0.19601 0.19768 0.20150 0.20315 0.20454 0.21107 0.21254 0.21693 0.21707 0.21925 0.22798 0.22972 0.23352 0.23960 0.24432 0.24691 0.24911 0.25103 0.25474 0.25769 0.25981 0.26343 0.26639 0.27517 0.28001 0.28307 0.28376 0.29153 0.29483 0.29721 0.30337 0.30631 0.30768 0.32003 0.32248 0.32366 0.32814 0.33513 0.33799 0.34060 0.34588 0.34832 0.35483 0.35770 0.35833 0.36799 0.37148 0.38679 0.38853 0.39544 0.40232 0.40790 0.41485 0.41852 0.41962 0.42486 0.42851 0.43132 0.43805 0.44988 0.45403 0.45733 0.46207 0.46686 0.47062 0.48143 0.48410 0.48972 0.49444 0.49617 0.51333 0.51794 0.52391 0.52787 0.53078 0.53711 0.54848 0.55130 0.55459 0.56105 0.56463 0.57086 0.57835 0.58235 0.59112 0.59312 0.59650 0.60435 0.61135 0.62192 0.62281 0.63271 0.63826 0.64137 0.64442 0.64964 0.65528 0.66148 0.66983 0.67146 0.67420 0.68085 0.68366 0.68907 0.69764 0.70015 0.70083 0.70920 0.71070 0.71974 0.72470 0.73085 0.73188 0.74556 0.75114 0.75507 0.76119 0.76544 0.77129 0.77235 0.77578 0.79362 0.80065 0.80833 0.81433 0.81760 0.82212 0.83279 0.83491 0.84206 0.84875 0.85517 0.85580 0.86435 0.87164 0.87633 0.87958 0.88077 0.88914 0.90059 0.90653 0.91026 0.92430 0.93726 0.94018 0.95140 0.95776 0.96846 0.97463 0.97621 0.98939 1.00001 1.00470 1.01290 1.02362 1.02584 1.04339 1.04908 1.05196 1.05415 1.06172 1.06931 1.07636 1.08215 1.08798 1.09691 1.09954 1.10696 1.11698 1.12133 1.12682 1.13193 1.14052 1.14205 1.14690 1.15246 1.15621 1.16035 1.16960 1.17769 1.18348 1.18582 1.20100 1.20365 1.21328 1.21628 1.22893 1.23491 1.24066 1.24882 1.25962 1.26023 1.26813 1.26990 1.28188 1.28396 1.29125 1.29753 1.30556 1.32109 1.32999 1.33483 1.34748 1.35474 1.36913 1.38411 1.38783 1.39172 1.39674 1.41123 1.41712 1.42819 1.43560 1.44541 1.44652 1.45805 1.46201 1.47018 1.47571 1.47866 1.49460 1.49917 1.50271 1.50916 1.52021 1.53178 1.55289 1.55579 1.55775 1.56249 1.56540 1.57563 1.57966 1.59798 1.60051 1.60789 1.61536 1.63523 1.64762 1.64991 1.65689 1.66727 1.68182 1.69019 1.70269 1.72754 1.73488 1.75646 1.77223 1.78970 1.79289 1.80011 1.81618 1.81960 1.82933 1.83507 1.84373 1.84778 1.85348 1.86933 1.88936 1.89318 1.90239 1.91272 1.92995 1.94130 1.95815 1.97085 1.98798 1.99302 2.00143 2.01144 2.02651 2.03274 2.05184 2.07778 2.08681 2.10670 2.11338 2.11537 2.12760 2.14056 2.15173 2.16084 2.16691 2.17724 2.18390 2.19430 2.20569 2.21407 2.22544 2.23256 2.26292 2.26646 2.27721 2.28955 2.33217 2.33617 2.34729 2.36003 2.38395 2.40821 2.41683 2.43047 2.44869 2.45217 2.46563 2.47946 2.48947 2.50256 2.53857 2.55642 2.57431 2.59921 2.61147 2.63428 2.64905 2.67612 2.70821 2.71597 2.74059 2.76424 2.78989 2.79637 2.81347 2.82187 2.82820 2.83447 2.84726 2.85689 2.86797 2.87074 2.88486 2.90716 2.91258 2.91355 2.92699 2.93329 2.94851 2.95229 2.96261 2.96662 2.97149 2.98016 2.98650 2.99995 3.01368 3.02284 3.04901 3.06535 3.07386 3.09168 3.09461 3.09820 3.11428 3.11942 3.13396 3.14856 3.16278 3.17724 3.19049 3.19339 3.21297 3.21969 3.23200 3.23647 3.25518 3.25949 3.26724 3.26932 3.27513 3.28641 3.30213 3.31554 3.31891 3.32668 3.34307 3.35113 3.36957 3.38145 3.39148 3.40895 3.42100 3.42883 3.43416 3.45865 3.47305 3.49279 3.49957 3.51070 3.51690 3.52909 3.53758 3.55379 3.56490 3.58413 3.59472 3.61422 3.62362 3.63712 3.64986 3.66472 3.67855 3.70495 3.71999 3.72969 3.75758 3.76428 3.79124 3.80109 3.80894 3.84048 3.85327 3.85922 3.87351 3.89511 3.90505 3.91038 3.93091 3.93469 3.95007 3.95748 3.96170 3.97550 3.99531 4.01405 4.02309 4.04867 4.06930 4.07982 4.08663 4.09748 4.11921 4.13581 4.14531 4.16419 4.19696 4.20919 4.21727 4.23430 4.25684 4.27980 4.29712 4.30714 4.31193 4.33000 4.33445 4.34345 4.35032 4.35254 4.35667 4.37025 4.37637 4.38374 4.38743 4.39001 4.40236 4.41606 4.42248 4.43450 4.44849 4.45601 4.47387 4.48997 4.49428 4.49804 4.51813 4.54656 4.55280 4.55798 4.57654 4.58292 4.59674 4.60119 4.60842 4.63207 4.63276 4.63810 4.65665 4.70117 4.72703 4.73591 4.75989 4.76349 4.76968 4.77623 4.78314 4.79449 4.81092 4.83921 4.86598 4.87740 4.90551 4.93143 4.94703 4.95402 4.97754 4.99068 5.03335 5.05272 5.10783 5.14769 5.17199 5.17734 5.20443 5.21667 5.22990 5.28445 5.31394 5.34510 5.42163 5.46519 5.49280 5.49928 5.56030 5.59796 5.63174 5.64356 5.66517 5.71796 5.76442 5.77767 5.79410 5.79781 5.80921 5.82223 5.82551 5.83337 5.84456 5.87938 5.89506 5.93135 5.94100 6.01203 6.15168 6.22871 6.26411 6.48511 6.68651 6.92474 6.94466 7.17890 7.19924 7.24720 7.25488 7.26425 7.27090 7.27647 7.30673 7.30802 7.31708 7.33821 7.35653 7.36565 7.37372 7.39276 7.39747 7.47261 7.54704 7.59531 7.62974 7.63319 7.66625 7.69884 7.77421 7.78193 7.82671 7.88323 7.92313 7.93366 7.94735 7.95944 7.99094 8.00504 8.03368 8.05412 8.09635 8.14075 8.15731 8.24908 8.27168 8.35712 8.38290 8.61272 8.68201 8.69338 8.73566 10.14740 10.29063 10.36950 10.48633 10.49405 10.51413 10.56131 10.64289 10.65608 10.76197 10.80332 10.83210 10.85623 10.93303 11.09647 11.24496 11.32632 11.41003 11.50674 11.95367 14.40194 14.52244 14.65754 14.86552 15.09721 17.49381 17.99596 18.09205 24.26809 24.36649 24.36715 24.38816 24.42131 24.51548 24.86917 24.98624 25.20745 36.09190 36.17173 36.22814 36.28245 50.44027 189.66375 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S O N N N N C C C C C C C C C H H H H H H H H H H H H H H H H -0.381551 -0.800864 -0.685447 -0.621407 -0.704026 -0.812184 -0.276800 0.966617 -0.402080 -0.328137 -0.429205 0.894770 -0.198320 1.116465 -0.071919 0.166457 0.159727 0.160685 0.158533 0.157048 0.157931 0.164604 0.160216 0.159654 0.195017 0.179985 0.167322 0.273257 0.158130 0.154963 0.160560 -0.00000 5.6590 0.0345 0.2219 5.6635 -55.8140 -107.9832 -98.5265 18.3446 3.0143 -1.8892 31.6272 -20.5420 -11.0853 18.3446 3.0143 -1.8892 172.1775 -9.5782 0.1374 29.1790 2.5100 10.6477 8.4026 0.3956 -2.5933 -0.2629 -3929.3551 -1029.8738 -310.8254 86.8533 56.9308 73.2973 -10.6798 1.9413 -0.6227 -950.5502 -883.0742 -215.7104 -5.3923 5.3146 -4.4323 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-196 APULGAR 2022-09-21T00:00:00.000 0 Single Point tebuthiuron CONF4water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1045.3259595 RMSD=5.389e-09 Dipole=2.2265642,-0.0652721,-0.0544583 Quadrupole=23.4715898,-13.9492114,-9.5223784,-12.1320669,6.7449523,3.0472403 PG=C01 [X(C9H16N4O1S1)] 0 -0.4228398958 0.7169995547 -0.3048710446 0 2.1589363256 1.2760853628 -0.7726006965 0 -1.5787707302 -1.2558915161 0.8576347481 0 1.8883700158 -0.5252216355 0.6328641163 0 -0.2295839242 -1.4587921217 1.0536992967 0 3.9982671965 0.1006952055 -0.1672563094 0 -3.2558782343 0.2575587522 -0.2084788307 0 -1.8597296913 -0.1872672598 0.1795619822 0 -3.4851312768 1.7089563492 0.2637491016 0 -4.3021557596 -0.6601304683 0.4434545547 0 -3.3973568502 0.183530968 -1.7448557011 0 0.508450689 -0.5227610634 0.5159503969 0 2.5056887235 -1.5839490607 1.4524998757 0 2.6727509026 0.3372937708 -0.146352088 0 4.888799459 0.9547225781 -0.9456915695 0 -2.7968932771 2.4071538365 -0.2208613888 0 -4.5035922541 2.0170766287 0.0129684296 0 -3.35500309 1.7929229987 1.3460638963 0 -4.2301971127 -0.6348637591 1.5331335399 0 -5.3001716199 -0.3183280882 0.1570080928 0 -4.1871474376 -1.6949774386 0.1148125735 0 -2.7000557311 0.8595938515 -2.2469153557 0 -3.2118804089 -0.8320932306 -2.1046264525 0 -4.4121469562 0.4724090653 -2.0316965968 0 1.7751309855 -1.9372289182 2.1724753619 0 3.3519520282 -1.172482216 2.0010378195 0 2.8291616801 -2.4236707608 0.832952512 0 4.3862654206 -0.7223186069 0.2655007942 0 4.6514437046 0.9089458215 -2.0110911195 0 5.9083405898 0.6051000141 -0.7941047433 0 4.8175892794 1.9923672684 -0.6152344332