Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF12 water EM64L-G16RevC.01 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 15 15 25 25 170 (5D, 7F) 6-311+G(d,p) 39 39 C1[X(H10O5)] C1[X(H10O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 79.997 0 1 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.6234,1.493,.5278;1.1097,2.3063,.5175;1.4712,1.0908,-.3608;-1.468,-.8348,-.7553;-1.7299,-1.1732,.8902;-.9679,-.7924,1.3895;1.1719,.3841,-1.8826;.2589,.0125,-1.8279;-2.4856,-.6391,1.1527;1.0983,1.1247,-2.4921;-1.3122,-.6365,-1.7099;-1.2563,-1.4991,-2.1318;.3476,-.1405,2.2477;.8229,.4592,1.6245;.9538,-.873,2.3934; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070881/Gau-120447.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070881/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 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 5H2O-solo/ CONF12 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 3 4 4 5 5 6 7 7 8 11 13 13 2 3 14 7 5 11 6 9 13 8 10 11 12 14 15 0.962 0.9872 1.7065 1.7044 1.7003 0.9874 0.9874 0.9619 1.7006 0.9872 0.962 1.704 0.9619 0.9869 0.9619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 4 4 6 3 3 8 4 4 8 6 6 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 14 14 6 9 9 8 10 10 8 12 12 14 15 15 104.6259 105.5753 105.0283 107.0822 105.9382 104.7245 105.6063 105.0634 104.7189 106.7932 104.6588 104.926 106.6683 105.7881 104.7722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 1 5 5 7 1 1 5 5 7 1 3 4 6 8 14 3 4 6 8 14 7 11 13 11 13 7 11 13 11 13 5 1 7 13 4 5 1 7 13 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.6871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.7601 179.9352 179.1904 179.0643 179.6442 179.9569 180.1709 180.2653 180.2363 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 14 14 2 2 3 3 6 6 9 9 4 4 9 9 3 3 10 10 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 13 13 13 13 11 11 11 11 13 13 13 13 11 11 11 11 8 10 8 10 6 15 6 15 8 12 8 12 14 15 14 15 4 12 4 12 -75.1244 35.1416 35.4723 145.7384 79.5377 -168.6987 -30.5689 81.1947 8.1178 119.0055 119.4589 -129.6534 13.5558 -97.5939 -98.6783 150.172 -26.7096 -137.3386 -137.3659 112.005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 175 A 170 A 260 175 207.0854484730 15 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=141 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= 170 RedAO= T EigKep= 5.02D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Berny optimization. local minimum Step number 15 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00234 0.00303 0.00489 0.00639 0.01280 0.01611 0.01676 0.01886 0.02087 0.02151 0.04082 0.04107 0.04307 0.04415 0.05756 0.05996 0.07014 0.07359 0.07473 0.08171 0.08633 0.08808 0.09250 0.10039 0.11076 0.11359 0.15776 0.16559 0.46982 0.48331 0.48877 0.50008 0.50523 0.54872 0.55129 0.55279 0.55710 0.56392 -3.40944869e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 1.82383 1.86358 3.32451 3.31625 3.31875 1.86341 1.86364 1.82379 3.31745 1.86331 1.82351 3.31749 1.82375 1.86316 1.82370 1.83512 1.89807 1.85683 1.89258 1.92289 1.83560 1.87635 1.92580 1.83749 1.89552 1.83719 1.92482 1.87221 1.93455 1.83784 3.11085 3.11259 3.11644 3.09071 3.10712 3.20777 3.15118 3.14628 3.14937 3.17628 -1.41112 0.59449 0.60506 2.61068 1.42446 -2.79559 -0.53532 1.52781 0.00792 2.06967 2.00235 -2.21908 0.33278 -1.66003 -1.72138 2.56900 -0.39685 -2.39427 -2.45024 1.83553 0.00003 0.00003 -0.00001 -0.00003 0.00003 -0.00001 0.00001 0.00003 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00002 -0.00004 -0.00001 0.00002 0.00000 -0.00000 -0.00002 0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00003 0.00002 0.00003 0.00003 -0.00001 -0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00002 -0.00002 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00007 0.00014 -0.00003 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00002 -0.00001 -0.00003 -0.00001 0.00011 -0.00014 -0.00003 -0.00001 -0.00018 0.00003 -0.00005 -0.00019 -0.00000 -0.00008 0.00001 -0.00021 -0.00001 -0.00019 -0.00005 -0.00005 0.00003 -0.00003 0.00030 0.00008 -0.00014 0.00010 0.00020 -0.00033 0.00027 -0.00026 -0.00043 -0.00042 -0.00059 -0.00003 -0.00020 -0.00007 -0.00024 0.00011 -0.00014 0.00003 -0.00022 -0.00012 0.00007 0.00003 0.00022 0.00021 0.00027 0.00055 0.00060 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00007 0.00014 -0.00003 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00002 -0.00001 -0.00003 -0.00001 0.00011 -0.00014 -0.00003 -0.00001 -0.00018 0.00003 -0.00005 -0.00019 -0.00000 -0.00008 0.00001 -0.00021 -0.00001 -0.00019 -0.00005 -0.00005 0.00003 -0.00003 0.00030 0.00008 -0.00014 0.00010 0.00020 -0.00033 0.00027 -0.00026 -0.00043 -0.00042 -0.00059 -0.00003 -0.00020 -0.00007 -0.00024 0.00011 -0.00014 0.00003 -0.00022 -0.00012 0.00007 0.00003 0.00022 0.00021 0.00027 0.00055 0.00060 1.82382 1.86355 3.32458 3.31639 3.31872 1.86341 1.86364 1.82380 3.31747 1.86330 1.82351 3.31751 1.82374 1.86313 1.82369 1.83523 1.89793 1.85680 1.89257 1.92270 1.83563 1.87630 1.92561 1.83749 1.89544 1.83720 1.92461 1.87220 1.93436 1.83779 3.11080 3.11262 3.11641 3.09100 3.10719 3.20763 3.15128 3.14648 3.14904 3.17656 -1.41138 0.59407 0.60465 2.61009 1.42443 -2.79580 -0.53539 1.52757 0.00802 2.06953 2.00237 -2.21930 0.33266 -1.65996 -1.72135 2.56922 -0.39664 -2.39401 -2.44969 1.83613 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000016 0.001034 0.000239 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.966691e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 3 4 4 5 5 6 7 7 8 11 13 13 2 3 14 7 5 11 6 9 13 8 10 11 12 14 15 0.9651 0.9862 1.7593 1.7549 1.7562 0.9861 0.9862 0.9651 1.7555 0.986 0.965 1.7555 0.9651 0.9859 0.9651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 4 4 6 3 3 8 4 4 8 6 6 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 14 14 6 9 9 8 10 10 8 12 12 14 15 15 105.1448 108.7514 106.3884 108.4367 110.1734 105.1723 107.5068 110.3402 105.2806 108.6055 105.2631 110.2843 107.2697 110.8416 105.3005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A16 A17 A18 A19 A20 A21 A22 A23 A24 1 5 5 7 1 1 5 5 7 3 4 6 8 14 3 4 6 8 7 11 13 11 13 7 11 13 11 5 1 7 13 4 5 1 7 13 -1 -1 -1 -1 -1 -2 -2 -2 -2 178.2386 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.3385 178.559 177.0845 178.0248 183.7915 180.5492 180.2685 180.4455 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2 2 14 14 2 2 3 3 6 6 9 9 4 4 9 9 3 3 10 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 13 13 13 13 11 11 11 11 13 13 13 13 11 11 11 8 10 8 10 6 15 6 15 8 12 8 12 14 15 14 15 4 12 4 -80.8513 34.0619 34.6676 149.5808 81.6158 -160.1757 -30.6715 87.5371 0.4536 118.5836 114.726 -127.144 19.0668 -95.1127 -98.6278 147.1926 -22.738 -137.1818 -140.3884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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(BJ) -0.0101109046 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.6234,1.4931,.5278;1.1097,2.3063,.5176;1.4712,1.0908,-.3608;-1.468,-.8348,-.7553;-1.7299,-1.1732,.8902;-.9679,-.7924,1.3895;1.1719,.3841,-1.8826;.2589,.0125,-1.828;-2.4856,-.6391,1.1527;1.0983,1.1247,-2.4921;-1.3122,-.6365,-1.7099;-1.2563,-1.4991,-2.1318;.3476,-.1405,2.2476;.8229,.4592,1.6245;.9538,-.873,2.3934; 0.000000 0.961958 0.000000 0.987233 1.542593 0.000000 4.076990 4.258076 3.535840 0.000000 4.299390 4.506577 4.115540 1.700282 0.000000 3.560996 3.831300 3.543906 2.202747 0.987357 0.000000 2.691435 3.075644 1.704377 3.118520 4.305104 4.082823 0.000000 3.098928 3.389188 2.187405 2.202400 3.570674 3.536231 0.987189 0.000000 4.671232 4.690967 4.575960 2.171277 0.961905 1.543674 4.861800 4.103801 0.000000 3.087291 3.233316 2.163933 3.666291 4.971831 4.797012 0.962010 1.543565 5.407388 0.000000 4.261464 4.414432 3.542711 0.987352 2.687628 3.122382 2.691098 1.703977 3.093777 3.086093 0.000000 4.931446 5.205592 4.157298 1.542993 3.076242 3.603087 3.082921 2.161752 3.610936 3.543743 0.961912 0.000000 2.693324 3.092093 3.095592 3.577195 2.687961 1.700607 4.244249 4.079440 3.078103 4.962830 4.320129 4.857790 0.000000 1.706533 2.172368 2.181876 3.547668 3.117785 2.197446 3.525211 3.526591 3.517797 4.179114 4.108212 4.718879 0.986880 0.000000 3.086539 3.694711 3.421946 3.972514 3.090619 2.169652 4.462255 4.368821 3.663830 5.280113 4.693401 5.074848 0.961873 1.543763 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:.7102,-2.1271,.3221;.7622,-2.144,1.2825;1.2729,-1.361,.0554;-.2414,1.8331,.1392;-1.8573,1.311,.0535;-1.8397,.3298,-.0552;2.2146,-.0133,-.394;1.6659,.7782,-.1773;-2.2277,1.4534,.9297;2.9375,.0092,.2403;.6982,2.1323,.1885;.8052,2.7234,-.5628;-1.8079,-1.3596,-.2474;-.8875,-1.6506,-.042;-1.9103,-1.5176,-1.1907; 2.1278143 2.1126248 1.1070627 -19.12148 -19.12140 -19.12134 -19.12133 -19.12128 -1.02669 -1.01588 -1.01579 -0.99766 -0.99763 -0.53220 -0.53204 -0.53157 -0.52977 -0.52860 -0.43192 -0.42608 -0.39762 -0.39252 -0.37561 -0.32495 -0.32404 -0.32258 -0.32031 -0.31903 0.01240 0.05275 0.05373 0.08545 0.09217 0.11308 0.12842 0.13346 0.13509 0.14819 0.15524 0.16946 0.17406 0.18917 0.19227 0.19647 0.21543 0.22005 0.23114 0.24525 0.25982 0.26561 0.27706 0.30222 0.30289 0.33388 0.34588 0.36257 0.37468 0.41315 0.47668 0.49800 0.50403 0.52905 0.54279 0.57450 0.58715 0.62041 0.64504 0.64666 0.89029 0.93407 0.93993 0.97178 0.97438 0.98513 1.01434 1.01655 1.02518 1.02968 1.08174 1.09461 1.10098 1.11247 1.11511 1.20528 1.22107 1.26221 1.28948 1.30102 1.30679 1.32152 1.33099 1.35087 1.36852 1.39793 1.41307 1.42869 1.44368 1.46595 1.57019 1.60223 1.61233 1.62535 1.63870 1.70262 1.75551 1.76098 1.78645 1.80567 2.01333 2.02479 2.03083 2.03723 2.05586 2.28342 2.32647 2.33112 2.38277 2.38629 2.59142 2.60095 2.61349 2.64296 2.65687 2.71680 2.72412 2.78351 2.80048 2.80583 3.06827 3.08109 3.09454 3.10566 3.10867 3.11751 3.12242 3.16368 3.16594 3.18923 3.29519 3.29817 3.32526 3.32974 3.35818 3.62434 3.67813 3.70424 3.73804 3.75293 3.88985 3.90542 3.91152 3.92312 3.93945 4.98578 4.98806 4.99874 5.00478 5.01900 5.39583 5.39674 5.40788 5.41030 5.41253 5.66545 5.66849 5.66950 5.67510 5.68357 49.86743 49.87195 49.91975 49.92167 49.94575 1-A. 0.9007 1.2175 1.6710 2.2552 -33.6492 -38.4508 -28.3792 0.6403 3.7190 -2.9784 -0.1562 -4.9577 5.1139 0.6403 3.7190 -2.9784 23.9952 24.7823 3.7802 1.7607 5.4836 16.3334 -9.1732 -7.8175 -5.9226 -19.4465 -510.1140 -577.7173 -42.8683 -8.8641 28.6858 19.9374 -41.0367 10.2369 -4.9836 -201.4652 -88.6911 -76.4234 20.7079 -8.1621 -1.8299 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.6409,1.5262,.5517;1.188,2.3776,.5909;1.4608,1.18,-.3539;-1.4906,-.887,-.8036;-1.797,-1.1366,.9076;-1.0228,-.7973,1.4158;1.1705,.4478,-1.9221;.2768,.0323,-1.8946;-2.5436,-.5964,1.1943;1.114,1.1277,-2.6045;-1.3023,-.7224,-1.7574;-1.2928,-1.5954,-2.1688;.3779,-.1894,2.2819;.8588,.4175,1.6715;.9992,-.9025,2.4737; 0.000000 0.965131 0.000000 0.986165 1.549620 0.000000 4.179263 4.447088 3.631126 0.000000 4.362998 4.621623 4.191769 1.756207 0.000000 3.638804 3.955790 3.634597 2.269877 0.986198 0.000000 2.739378 3.168576 1.754886 3.180282 4.395851 4.183647 0.000000 3.174473 3.536759 2.256747 2.271316 3.676817 3.651863 0.986019 0.000000 4.735895 4.809768 4.646304 2.277002 0.965110 1.549914 4.959577 4.229797 0.000000 3.224622 3.431972 2.277717 3.753168 5.092710 4.943160 0.964959 1.550772 5.548150 0.000000 4.364748 4.618061 3.636459 0.986075 2.741987 3.186374 2.740723 1.755540 3.204562 3.159015 0.000000 5.074643 5.436434 4.310306 1.550735 3.150998 3.682236 3.209888 2.277724 3.724599 3.660330 0.965085 0.000000 2.744445 3.178843 3.161599 3.673959 2.741510 1.755518 4.325302 4.183648 3.143884 5.114078 4.407212 4.957486 0.000000 1.759255 2.262318 2.246442 3.653362 3.170404 2.254239 3.607295 3.633822 3.582185 4.342139 4.210396 4.840335 0.985942 0.000000 3.162976 3.786756 3.541960 4.115728 3.213359 2.284453 4.601693 4.525230 3.779161 5.470174 4.819888 5.223525 0.965063 1.550997 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:.0139,2.2836,.3288;.0003,2.4016,1.2866;-.7819,1.7379,.1251;-.3837,-1.8713,.1155;1.3724,-1.8579,.1319;1.6787,-.9331,-.0215;-2.1432,.7369,-.3487;-1.8959,-.2016,-.175;1.6988,-2.0897,1.01;-2.9016,.9099,.2224;-1.3696,-1.8507,.1171;-1.6368,-2.4217,-.6136;2.1818,.7247,-.3052;1.4106,1.3038,-.1004;2.3692,.8714,-1.2405; 2.0394333 2.0285431 1.0613743 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 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= 170 RedAO= T EigKep= 6.79D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 3.54356134e-01 4.79017932e-01 6.57408661e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 0.002132065 -0.000651408 0.001690734 -0.001237566 0.003411055 0.000276842 -0.000177532 -0.000470182 -0.001431902 -0.000519634 -0.000292161 0.001528770 -0.000130327 -0.002055831 -0.000902967 0.001030836 0.000465620 0.001185008 0.002387289 -0.001385295 0.000658439 -0.001536145 -0.000735754 -0.000030998 -0.003298089 0.001241458 0.001034132 0.000552245 0.002502247 -0.002744391 -0.000253478 0.002051282 -0.001173594 -0.000425422 -0.003030829 -0.002263474 -0.001998393 0.000600643 0.001564856 0.001220502 0.001024529 -0.000797332 0.002253648 -0.002675371 0.001405877 0.003411055 0.001610248 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -382.395379444157 -382.395398880358 -0.000019436202 -382.395399010940 -0.000000130582 -382.395399060184 -0.000000049244 -382.395399069824 -0.000000009640 -382.395399069852 -0.000000000028 -382.395399069911 -0.000000000059 -382.395399070 7 3.810725492010e+02 -1.311478064953e+03 3.445801013976e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 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. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3961.900S Sat Apr 22 02:05:08 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.764999 0.314533 0.452293 0.440314 -0.760858 0.447187 -0.759639 0.436900 0.315695 0.317180 -0.754840 0.316280 -0.769811 0.453700 0.316065 -0.00000 -19.12281 -19.12281 -19.12281 -19.12275 -19.12268 -1.02326 -1.01402 -1.01397 -0.99859 -0.99852 -0.53359 -0.53110 -0.53027 -0.53018 -0.52926 -0.42925 -0.42441 -0.39545 -0.39121 -0.37342 -0.32551 -0.32474 -0.32333 -0.32187 -0.32007 0.01166 0.05119 0.05177 0.08416 0.08980 0.11238 0.12705 0.13196 0.13353 0.14741 0.15435 0.16533 0.17151 0.18883 0.19134 0.19675 0.21193 0.21789 0.23199 0.24452 0.25175 0.25946 0.27567 0.28983 0.29001 0.32623 0.33411 0.34786 0.35910 0.39776 0.48231 0.49773 0.50649 0.52125 0.53830 0.58341 0.58822 0.60285 0.63550 0.63785 0.89525 0.94335 0.94969 0.97094 0.97413 0.98678 1.01176 1.01932 1.02248 1.02745 1.07846 1.08211 1.08948 1.10039 1.11402 1.22473 1.23127 1.25997 1.28293 1.29436 1.30022 1.30470 1.31405 1.33380 1.36493 1.36824 1.38875 1.40505 1.42215 1.44452 1.55023 1.59550 1.60662 1.61848 1.62981 1.70329 1.74283 1.75062 1.78390 1.79218 2.01600 2.02573 2.02875 2.03241 2.04973 2.26834 2.29942 2.30148 2.34609 2.35125 2.55778 2.56561 2.57584 2.58873 2.60472 2.69596 2.69977 2.73696 2.76258 2.76852 3.07098 3.08720 3.09293 3.10476 3.10553 3.11738 3.12214 3.15743 3.16134 3.18253 3.28993 3.29137 3.31728 3.32017 3.34496 3.63795 3.68694 3.69690 3.72593 3.73259 3.88255 3.89338 3.89960 3.90981 3.91920 4.97972 4.98611 4.99272 4.99655 5.00483 5.37361 5.38743 5.39043 5.40561 5.40756 5.65050 5.65406 5.66030 5.66158 5.66652 49.85832 49.86367 49.90609 49.90811 49.92596 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.755463 0.317108 0.442293 0.429602 -0.748854 0.432922 -0.756501 0.431145 0.316958 0.320620 -0.748002 0.318840 -0.755427 0.436571 0.318189 -0.00000 -4.72015792e-01 -3.12352367e-01 6.47221837e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1997 -0.7939 1.6451 2.1854 -32.0870 -37.0572 -27.7762 -0.4347 -2.4170 4.3708 0.2198 -4.7504 4.5306 -0.4347 -2.4170 4.3708 -29.1208 -19.3674 3.7012 -7.4600 0.6922 1.7308 12.0536 4.0652 8.8473 -22.5064 -533.9485 -610.9404 -42.0918 -26.8016 -39.1805 17.3308 31.8196 -8.0028 7.3761 -182.2206 -88.5301 -75.0972 1.2278 26.5462 2.5589 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3953991 4.275E-9 2.29E-5 -4.4000252,4.6306842,-0.230659,-1.8764771,-0.3246374,-1.3272715 C01 [X(H10O5)] -0.538619 0.4295155 -0.5144561 -0.000009684 0.000036031 0.000045955 -0.000008937 0.000032617 0.000001163 -0.000009939 -0.000045712 -0.000039664 0.000000295 -0.000025476 -0.000040392 0.000017200 -0.000015460 0.000006602 -0.000000566 0.000015920 -0.000017197 -0.000013987 0.000008915 -0.000001860 0.000012267 -0.000016915 0.000037801 -0.000028644 -0.000008293 0.000021326 0.000018358 0.000029828 0.000005159 0.000017597 0.000000596 -0.000016299 -0.000009777 0.000015197 0.000012126 -0.000000499 0.000006409 0.000028118 0.000013326 -0.000058486 -0.000024422 0.000002991 0.000024830 -0.000018415 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.6409,1.5262,.5517;1.188,2.3776,.5909;1.4608,1.18,-.3539;-1.4906,-.887,-.8036;-1.797,-1.1366,.9076;-1.0228,-.7973,1.4158;1.1705,.4478,-1.9221;.2768,.0323,-1.8946;-2.5436,-.5964,1.1943;1.114,1.1277,-2.6045;-1.3023,-.7224,-1.7574;-1.2928,-1.5954,-2.1688;.3779,-.1894,2.2819;.8588,.4175,1.6715;.9992,-.9025,2.4737; Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF12 water EM64L-G16RevC.01 39 C1[X(H10O5)] 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 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.6409,1.5262,.5517;1.188,2.3776,.5909;1.4608,1.18,-.3539;-1.4906,-.887,-.8036;-1.797,-1.1366,.9076;-1.0228,-.7973,1.4158;1.1705,.4478,-1.9221;.2768,.0323,-1.8946;-2.5436,-.5964,1.1943;1.114,1.1277,-2.6045;-1.3023,-.7224,-1.7574;-1.2928,-1.5954,-2.1688;.3779,-.1894,2.2819;.8588,.4175,1.6715;.9992,-.9025,2.4737; Optimization 5H2O-solo/ CONF12 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 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CONF12/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 3 4 4 5 5 6 7 7 8 11 13 13 2 3 14 7 5 11 6 9 13 8 10 11 12 14 15 0.9651 0.9862 1.7593 1.7549 1.7562 0.9861 0.9862 0.9651 1.7555 0.986 0.965 1.7555 0.9651 0.9859 0.9651 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 4 4 6 3 3 8 4 4 8 6 6 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 14 14 6 9 9 8 10 10 8 12 12 14 15 15 105.1448 108.7514 106.3884 108.4367 110.1734 105.1723 107.5068 110.3402 105.2806 108.6055 105.2631 110.2843 107.2697 110.8416 105.3005 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 1 5 5 7 1 1 5 5 7 1 3 4 6 8 14 3 4 6 8 14 7 11 13 11 13 7 11 13 11 13 5 1 7 13 4 5 1 7 13 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.2386 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.3385 178.559 177.0845 178.0248 183.7915 180.5492 180.2685 180.4455 181.9877 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 14 14 2 2 3 3 6 6 9 9 4 4 9 9 3 3 10 10 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 13 13 13 13 11 11 11 11 13 13 13 13 11 11 11 11 8 10 8 10 6 15 6 15 8 12 8 12 14 15 14 15 4 12 4 12 -80.8513 34.0619 34.6676 149.5808 81.6158 -160.1757 -30.6715 87.5371 0.4536 118.5836 114.726 -127.144 19.0668 -95.1127 -98.6278 147.1926 -22.738 -137.1818 -140.3884 105.1679 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00006 0.00034 0.00149 0.00178 0.00341 0.00351 0.00433 0.00583 0.00734 0.00828 0.00955 0.01286 0.01406 0.01433 0.01483 0.01616 0.01751 0.01796 0.01830 0.01857 0.01924 0.01936 0.02017 0.02087 0.06358 0.06673 0.06727 0.06858 0.06952 0.43708 0.43762 0.45036 0.45508 0.45787 0.52664 0.52667 0.52672 0.52694 0.52747 Angle between quadratic step and forces= 82.45 degrees. 1 2 3 0.03413982 0.00069155 0.00000014 0.00049824 0.00012082 0.00012082 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 1.82383 1.86358 3.32451 3.31625 3.31875 1.86341 1.86364 1.82379 3.31745 1.86331 1.82351 3.31749 1.82375 1.86316 1.82370 1.83512 1.89807 1.85683 1.89258 1.92289 1.83560 1.87635 1.92580 1.83749 1.89552 1.83719 1.92482 1.87221 1.93455 1.83784 3.11085 3.11259 3.11644 3.09071 3.10712 3.20777 3.15118 3.14628 3.14937 3.17628 -1.41112 0.59449 0.60506 2.61068 1.42446 -2.79559 -0.53532 1.52781 0.00792 2.06967 2.00235 -2.21908 0.33278 -1.66003 -1.72138 2.56900 -0.39685 -2.39427 -2.45024 1.83553 0.00003 0.00003 -0.00001 -0.00003 0.00003 -0.00001 0.00001 0.00003 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00002 -0.00004 -0.00001 0.00002 0.00000 -0.00000 -0.00002 0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00003 0.00002 0.00003 0.00003 -0.00001 -0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00002 -0.00002 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00030 -0.00006 -0.00271 0.00268 -0.00018 -0.00009 0.00005 0.00211 0.00002 0.00006 0.00106 -0.00002 0.00002 0.00001 -0.00071 0.00490 -0.00898 0.00157 0.00150 0.00011 -0.00633 -0.00280 0.00029 -0.00535 -0.00059 0.00081 -0.00595 0.00058 -0.00044 -0.00289 -0.00242 -0.00041 -0.00500 -0.00307 -0.00507 -0.00224 -0.00077 -0.00165 -0.00155 0.06475 0.05914 0.06351 0.05790 -0.04683 -0.05039 -0.04371 -0.04728 0.03622 0.03362 0.03794 0.03534 0.00328 0.00685 0.00081 0.00438 -0.05818 -0.05474 -0.05173 -0.04830 0.00010 0.00025 -0.00005 -0.00275 0.00270 -0.00016 -0.00005 0.00005 0.00215 -0.00001 0.00006 0.00104 -0.00002 0.00002 0.00001 -0.00064 0.00498 -0.00932 0.00147 0.00153 0.00015 -0.00673 -0.00268 0.00038 -0.00559 -0.00050 0.00084 -0.00607 0.00059 -0.00041 -0.00331 -0.00266 -0.00054 -0.00536 -0.00328 -0.00504 -0.00219 -0.00075 -0.00174 -0.00162 0.06479 0.05914 0.06350 0.05786 -0.04682 -0.05045 -0.04359 -0.04722 0.03624 0.03364 0.03793 0.03533 0.00325 0.00685 0.00079 0.00440 -0.05815 -0.05471 -0.05169 -0.04825 1.82393 1.86384 3.32446 3.31351 3.32145 1.86325 1.86360 1.82384 3.31960 1.86330 1.82357 3.31853 1.82372 1.86318 1.82371 1.83449 1.90305 1.84751 1.89405 1.92441 1.83575 1.86962 1.92312 1.83787 1.88994 1.83669 1.92567 1.86614 1.93514 1.83743 3.10754 3.10993 3.11590 3.08535 3.10384 3.20273 3.14898 3.14553 3.14762 3.17467 -1.34633 0.65364 0.66857 2.66853 1.37765 -2.84604 -0.57891 1.48059 0.04416 2.10332 2.04027 -2.18375 0.33602 -1.65318 -1.72059 2.57339 -0.45500 -2.44898 -2.50193 1.78727 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000016 0.115512 0.034324 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.651637e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 203.4323818435 15 15 15 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=141 Grimme-D3(BJ) -0.0096602173 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.965131 0.000000 0.986165 1.549620 0.000000 4.179263 4.447088 3.631126 0.000000 4.362998 4.621623 4.191769 1.756207 0.000000 3.638804 3.955790 3.634597 2.269877 0.986198 0.000000 2.739378 3.168576 1.754886 3.180282 4.395851 4.183647 0.000000 3.174473 3.536759 2.256747 2.271316 3.676817 3.651863 0.986019 0.000000 4.735895 4.809768 4.646304 2.277002 0.965110 1.549914 4.959577 4.229797 0.000000 3.224622 3.431972 2.277717 3.753168 5.092710 4.943160 0.964959 1.550772 5.548150 0.000000 4.364748 4.618061 3.636459 0.986075 2.741987 3.186374 2.740723 1.755540 3.204562 3.159015 0.000000 5.074643 5.436434 4.310306 1.550735 3.150998 3.682236 3.209888 2.277724 3.724599 3.660330 0.965085 0.000000 2.744445 3.178843 3.161599 3.673959 2.741510 1.755518 4.325302 4.183648 3.143884 5.114078 4.407212 4.957486 0.000000 1.759255 2.262318 2.246442 3.653362 3.170404 2.254239 3.607295 3.633822 3.582185 4.342139 4.210396 4.840335 0.985942 0.000000 3.162976 3.786756 3.541960 4.115728 3.213359 2.284453 4.601693 4.525230 3.779161 5.470174 4.819888 5.223525 0.965063 1.550997 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:.0139,2.2836,.3288;.0003,2.4016,1.2866;-.7819,1.7379,.1251;-.3837,-1.8713,.1155;1.3724,-1.8579,.1319;1.6787,-.9331,-.0215;-2.1432,.7369,-.3487;-1.8959,-.2016,-.175;1.6988,-2.0897,1.01;-2.9016,.9099,.2224;-1.3696,-1.8507,.1171;-1.6368,-2.4217,-.6136;2.1818,.7247,-.3052;1.4106,1.3038,-.1004;2.3692,.8714,-1.2405; 2.0394333 2.0285431 1.0613743 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= 170 RedAO= T EigKep= 6.79D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.395399069912 -382.395399070 1 3.810725429587e+02 -1.311478061962e+03 3.445801046494e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 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. Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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. 4576 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=109650402. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1651507200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 7.55D-15 2.08D-09 XBig12= 2.11D+01 1.52D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.55D-15 2.08D-09 XBig12= 9.03D-01 1.78D-01. 45 vectors produced by pass 2 Test12= 7.55D-15 2.08D-09 XBig12= 7.20D-03 1.52D-02. 45 vectors produced by pass 3 Test12= 7.55D-15 2.08D-09 XBig12= 1.86D-05 4.43D-04. 45 vectors produced by pass 4 Test12= 7.55D-15 2.08D-09 XBig12= 2.39D-08 1.91D-05. 23 vectors produced by pass 5 Test12= 7.55D-15 2.08D-09 XBig12= 2.48D-11 5.29D-07. 3 vectors produced by pass 6 Test12= 7.55D-15 2.08D-09 XBig12= 1.99D-14 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 251 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 53.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 55.166 -0.065 54.824 0.099 0.321 49.025 50.621 -0.064 50.010 -0.057 0.482 47.047 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1828.500S Sat Apr 22 02:12:59 2023 -19.12282 -19.12281 -19.12281 -19.12275 -19.12268 -1.02326 -1.01402 -1.01397 -0.99859 -0.99852 -0.53359 -0.53110 -0.53027 -0.53018 -0.52926 -0.42925 -0.42441 -0.39545 -0.39121 -0.37342 -0.32551 -0.32474 -0.32333 -0.32187 -0.32007 0.01166 0.05119 0.05177 0.08416 0.08980 0.11238 0.12705 0.13196 0.13353 0.14741 0.15435 0.16533 0.17151 0.18883 0.19134 0.19675 0.21193 0.21789 0.23199 0.24452 0.25175 0.25946 0.27567 0.28983 0.29001 0.32623 0.33411 0.34786 0.35910 0.39776 0.48231 0.49773 0.50649 0.52125 0.53830 0.58341 0.58822 0.60285 0.63550 0.63785 0.89525 0.94335 0.94969 0.97094 0.97413 0.98678 1.01176 1.01932 1.02248 1.02745 1.07846 1.08211 1.08948 1.10039 1.11402 1.22473 1.23127 1.25997 1.28293 1.29436 1.30022 1.30470 1.31405 1.33380 1.36493 1.36824 1.38875 1.40505 1.42215 1.44452 1.55023 1.59550 1.60662 1.61848 1.62981 1.70330 1.74283 1.75062 1.78390 1.79218 2.01600 2.02573 2.02875 2.03241 2.04973 2.26834 2.29942 2.30148 2.34609 2.35125 2.55778 2.56561 2.57584 2.58873 2.60472 2.69596 2.69977 2.73696 2.76258 2.76852 3.07098 3.08720 3.09293 3.10476 3.10553 3.11738 3.12214 3.15743 3.16134 3.18253 3.28993 3.29137 3.31728 3.32017 3.34496 3.63795 3.68694 3.69690 3.72593 3.73259 3.88255 3.89338 3.89960 3.90981 3.91920 4.97972 4.98611 4.99272 4.99655 5.00483 5.37361 5.38743 5.39043 5.40561 5.40756 5.65050 5.65406 5.66030 5.66158 5.66652 49.85832 49.86367 49.90609 49.90811 49.92596 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.755463 0.317108 0.442293 0.429602 -0.748855 0.432922 -0.756501 0.431145 0.316958 0.320620 -0.748002 0.318840 -0.755426 0.436571 0.318189 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 O O O O O 0.003938 0.001025 -0.004736 0.000440 -0.000667 0.00000 -4.72015432e-01 -3.12352108e-01 6.47221952e-01 5.51655161e+01 -6.53205271e-02 5.48238617e+01 9.89411391e-02 3.21165211e-01 4.90253850e+01 -22.2619 -15.5449 -0.0003 0.0005 0.0010 4.8813 20.8059 37.2493 51.8772 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.6503 35.7206 51.7535 58.6983 177.4964 211.4033 212.7340 224.9936 241.7237 246.4925 265.8820 266.2671 267.4862 278.1497 402.1146 432.5928 452.0807 472.7399 492.2411 656.9280 695.9567 787.6714 800.5284 868.2049 1601.8047 1611.5461 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0.150977e+01 0.178912 0.411960 9 0.145235e+01 0.162071 0.373183 10 0.143756e+01 0.157625 0.362945 11 0.138348e+01 0.140974 0.324605 12 0.138250e+01 0.140665 0.323893 13 0.137940e+01 0.139692 0.321652 14 0.135365e+01 0.131505 0.302801 15 0.116773e+01 0.067341 0.155059 16 0.114154e+01 0.057491 0.132378 17 0.112722e+01 0.052008 0.119754 18 0.111377e+01 0.046797 0.107755 19 0.110251e+01 0.042382 0.097588 0.100000e+01 0.000000 0.000000 0.335892e+08 7.526200 17.329716 0.414178e+06 5.617187 12.934051 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1997 -0.7939 1.6451 2.1854 -32.0870 -37.0572 -27.7762 -0.4347 -2.4170 4.3708 0.2198 -4.7504 4.5306 -0.4347 -2.4170 4.3708 -29.1208 -19.3674 3.7012 -7.4600 0.6922 1.7308 12.0536 4.0652 8.8473 -22.5064 -533.9486 -610.9405 -42.0918 -26.8016 -39.1805 17.3308 31.8196 -8.0028 7.3761 -182.2207 -88.5301 -75.0973 1.2278 26.5462 2.5589 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3953991 2.884E-9 2.29E-5 0.1200006 0.1330993 -382.2622998 -382.2613556 -382.3154876 -4.4000248,4.6306824,-0.2306576,-1.876478,-0.3246379,-1.3272705 C01 [X(H10O5)] -0.5386189 0.4295156 -0.5144557 -0.8530248 -0.2089403 0.0884741 -0.2083274 -0.9192258 -0.0448829 0.1038849 -0.0685081 -1.1715218 0.3850457 0.075835 -0.0218917 0.0563007 0.3384044 0.0076736 -0.0439695 0.0610273 0.36327 0.4211912 0.0760708 0.0693065 0.0767863 0.491457 0.2929377 0.0814413 0.2634204 0.9457314 0.4444541 -0.0044739 -0.1191085 -0.0178613 0.3320709 -0.0141492 -0.1258014 -0.0508457 1.0723829 -1.0436786 -0.1418837 -0.0975628 -0.1585107 -0.7635704 0.0983608 -0.1142954 0.1023713 -1.1281491 0.8871701 0.2001466 0.3036277 0.1730883 0.4371267 0.0397041 0.2680136 0.0507932 0.5250706 -1.0121112 -0.2218812 0.0913406 -0.1936211 -0.9252306 -0.184888 0.0655369 -0.1886796 -0.9974538 0.8947078 0.3039927 -0.0897701 0.3235064 0.5725598 0.0025388 -0.1096862 -0.0129905 0.3802341 0.3723322 0.0209656 -0.0098219 0.0635253 0.3520821 -0.0656751 0.0354715 -0.0733696 0.3599702 0.3603908 0.0339182 -0.0799337 -0.0068161 0.376051 0.0483327 -0.0361535 0.0694082 0.3492162 -1.1098165 -0.1039887 0.0666816 -0.1041674 -0.6791551 0.0287817 0.0668812 -0.0041323 -1.1453076 0.4252275 -0.0253269 0.0148093 -0.0144799 0.2745447 -0.0244752 0.0241929 0.0388512 0.3882513 -0.9013949 -0.2576419 -0.0687516 -0.2332357 -0.9742272 0.0848916 -0.0822406 0.0898873 -1.0598667 0.4380627 0.1851533 -0.149893 0.2236412 0.7161982 -0.2895803 -0.171748 -0.2820045 0.6970852 0.2914439 0.0680544 0.0024935 0.0201715 0.3709145 0.0204298 0.0384721 0.0047715 0.4210869 52.6675466|2.8502916|51.2247758|-0.1109481|-0.0642629|55.1224403 -0.000009719 0.000036057 0.000045910 -0.000008911 0.000032582 0.000001154 -0.000009922 -0.000045683 -0.000039610 0.000000298 -0.000025472 -0.000040410 0.000017182 -0.000015501 0.000006573 -0.000000518 0.000015942 -0.000017170 -0.000014009 0.000008913 -0.000001873 0.000012293 -0.000016904 0.000037798 -0.000028672 -0.000008274 0.000021330 0.000018357 0.000029815 0.000005162 0.000017591 0.000000584 -0.000016283 -0.000009780 0.000015202 0.000012129 -0.000000453 0.000006386 0.000028081 0.000013305 -0.000058529 -0.000024368 0.000002959 0.000024880 -0.000018422 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.6409,1.5262,.5517;1.188,2.3776,.5909;1.4608,1.18,-.3539;-1.4906,-.887,-.8036;-1.797,-1.1366,.9076;-1.0228,-.7973,1.4158;1.1705,.4478,-1.9221;.2768,.0323,-1.8946;-2.5436,-.5964,1.1943;1.114,1.1277,-2.6045;-1.3023,-.7224,-1.7574;-1.2928,-1.5954,-2.1688;.3779,-.1894,2.2819;.8588,.4175,1.6715;.9992,-.9025,2.4737; Gaussian 16 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.6409,1.5262,.5517;1.188,2.3776,.5909;1.4608,1.18,-.3539;-1.4906,-.887,-.8036;-1.797,-1.1366,.9076;-1.0228,-.7973,1.4158;1.1705,.4478,-1.9221;.2768,.0323,-1.8946;-2.5436,-.5964,1.1943;1.114,1.1277,-2.6045;-1.3023,-.7224,-1.7574;-1.2928,-1.5954,-2.1688;.3779,-.1894,2.2819;.8588,.4175,1.6715;.9992,-.9025,2.4737; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=41/1,2,3 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 5H2O-solo/ CONF12 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 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 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 175 A 170 A 170 260 175 25 25 203.4323818435 15 15 15 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=141 Grimme-D3(BJ) -0.0096602173 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965131 0.000000 0.986165 1.549620 0.000000 4.179263 4.447088 3.631126 0.000000 4.362998 4.621623 4.191769 1.756207 0.000000 3.638804 3.955790 3.634597 2.269877 0.986198 0.000000 2.739378 3.168576 1.754886 3.180282 4.395851 4.183647 0.000000 3.174473 3.536759 2.256747 2.271316 3.676817 3.651863 0.986019 0.000000 4.735895 4.809768 4.646304 2.277002 0.965110 1.549914 4.959577 4.229797 0.000000 3.224622 3.431972 2.277717 3.753168 5.092710 4.943160 0.964959 1.550772 5.548150 0.000000 4.364748 4.618061 3.636459 0.986075 2.741987 3.186374 2.740723 1.755540 3.204562 3.159015 0.000000 5.074643 5.436434 4.310306 1.550735 3.150998 3.682236 3.209888 2.277724 3.724599 3.660330 0.965085 0.000000 2.744445 3.178843 3.161599 3.673959 2.741510 1.755518 4.325302 4.183648 3.143884 5.114078 4.407212 4.957486 0.000000 1.759255 2.262318 2.246442 3.653362 3.170404 2.254239 3.607295 3.633822 3.582185 4.342139 4.210396 4.840335 0.985942 0.000000 3.162976 3.786756 3.541960 4.115728 3.213359 2.284453 4.601693 4.525230 3.779161 5.470174 4.819888 5.223525 0.965063 1.550997 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:.0139,2.2836,.3288;.0003,2.4016,1.2866;-.7819,1.7379,.1251;-.3837,-1.8713,.1155;1.3724,-1.8579,.1319;1.6787,-.9331,-.0215;-2.1432,.7369,-.3487;-1.8959,-.2016,-.175;1.6988,-2.0897,1.01;-2.9016,.9099,.2224;-1.3696,-1.8507,.1171;-1.6368,-2.4217,-.6136;2.1818,.7247,-.3052;1.4106,1.3038,-.1004;2.3692,.8714,-1.2405; 2.0394333 2.0285431 1.0613743 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= 170 RedAO= T EigKep= 6.79D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.395399069907 -382.395399070 1 3.810725523068e+02 -1.311478064778e+03 3.445800981167e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 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. PT58S Sat Apr 22 02:13:16 2023 -19.12281 -19.12281 -19.12281 -19.12276 -19.12268 -1.02326 -1.01402 -1.01397 -0.99859 -0.99852 -0.53359 -0.53110 -0.53027 -0.53018 -0.52926 -0.42925 -0.42441 -0.39545 -0.39121 -0.37342 -0.32551 -0.32474 -0.32333 -0.32187 -0.32007 0.01166 0.05119 0.05177 0.08416 0.08980 0.11238 0.12705 0.13196 0.13353 0.14741 0.15435 0.16533 0.17151 0.18883 0.19134 0.19675 0.21193 0.21789 0.23199 0.24452 0.25175 0.25946 0.27567 0.28983 0.29001 0.32623 0.33411 0.34786 0.35910 0.39776 0.48231 0.49773 0.50649 0.52125 0.53830 0.58341 0.58822 0.60285 0.63550 0.63785 0.89525 0.94335 0.94969 0.97094 0.97413 0.98678 1.01176 1.01932 1.02248 1.02745 1.07846 1.08211 1.08948 1.10039 1.11402 1.22473 1.23127 1.25997 1.28293 1.29436 1.30022 1.30470 1.31405 1.33380 1.36493 1.36824 1.38875 1.40505 1.42215 1.44452 1.55023 1.59550 1.60662 1.61848 1.62981 1.70329 1.74283 1.75062 1.78390 1.79218 2.01600 2.02573 2.02875 2.03241 2.04973 2.26834 2.29942 2.30148 2.34609 2.35125 2.55778 2.56561 2.57584 2.58873 2.60472 2.69596 2.69977 2.73696 2.76258 2.76852 3.07098 3.08720 3.09293 3.10476 3.10553 3.11738 3.12214 3.15743 3.16134 3.18253 3.28993 3.29137 3.31728 3.32017 3.34496 3.63795 3.68694 3.69690 3.72593 3.73259 3.88255 3.89338 3.89960 3.90981 3.91920 4.97972 4.98611 4.99272 4.99655 5.00483 5.37361 5.38743 5.39043 5.40561 5.40756 5.65050 5.65406 5.66030 5.66158 5.66652 49.85832 49.86366 49.90609 49.90811 49.92596 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.755463 0.317108 0.442293 0.429602 -0.748854 0.432922 -0.756501 0.431145 0.316958 0.320620 -0.748002 0.318840 -0.755427 0.436571 0.318189 0.00000 -1.1997 -0.7939 1.6451 2.1854 -32.0870 -37.0572 -27.7762 -0.4347 -2.4170 4.3708 0.2198 -4.7503 4.5306 -0.4347 -2.4170 4.3708 -29.1208 -19.3674 3.7012 -7.4600 0.6923 1.7308 12.0536 4.0652 8.8473 -22.5064 -533.9485 -610.9404 -42.0917 -26.8016 -39.1805 17.3308 31.8196 -8.0028 7.3761 -182.2206 -88.5300 -75.0972 1.2278 26.5462 2.5589 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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-BOHRIO LAMSABHI 22-Apr-2023 0 Wavefunction 5H2O-solo/ CONF12 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3953991 RMSD=4.400e-09 Dipole=-0.538619,0.4295153,-0.5144563 Quadrupole=-4.4000254,4.6306856,-0.2306602,-1.8764767,-0.3246371,-1.3272721 PG=C01 [X(H10O5)] 0 1.6408873299 1.5262181445 0.5517267084 0 1.187996645 2.3775882374 0.5909204665 0 1.4607817501 1.1800321478 -0.3539437266 0 -1.4905578095 -0.8869764527 -0.8035529911 0 -1.7969527968 -1.1365522677 0.9076153852 0 -1.0228379373 -0.7973215502 1.4158032738 0 1.1705410293 0.4477712819 -1.9221203139 0 0.2767511955 0.0322984162 -1.8946201314 0 -2.5436293179 -0.5964304321 1.19428569 0 1.1140372222 1.1277017608 -2.6045048807 0 -1.3023194574 -0.7224394263 -1.757406904 0 -1.292775385 -1.5954193145 -2.168752153 0 0.3779023099 -0.189373107 2.2819265785 0 0.8587536417 0.4175043384 1.6715475399 0 0.9991878352 -0.9025261398 2.4736629383 Gaussian 16 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.6409,1.5262,.5517;1.188,2.3776,.5909;1.4608,1.18,-.3539;-1.4906,-.887,-.8036;-1.797,-1.1366,.9076;-1.0228,-.7973,1.4158;1.1705,.4478,-1.9221;.2768,.0323,-1.8946;-2.5436,-.5964,1.1943;1.114,1.1277,-2.6045;-1.3023,-.7224,-1.7574;-1.2928,-1.5954,-2.1688;.3779,-.1894,2.2819;.8588,.4175,1.6715;.9992,-.9025,2.4737; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 5H2O-solo/ CONF12 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 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 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 175 A 170 A 170 260 175 25 25 203.4323818435 15 15 15 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=141 Grimme-D3(BJ) -0.0096602173 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965131 0.000000 0.986165 1.549620 0.000000 4.179263 4.447088 3.631126 0.000000 4.362998 4.621623 4.191769 1.756207 0.000000 3.638804 3.955790 3.634597 2.269877 0.986198 0.000000 2.739378 3.168576 1.754886 3.180282 4.395851 4.183647 0.000000 3.174473 3.536759 2.256747 2.271316 3.676817 3.651863 0.986019 0.000000 4.735895 4.809768 4.646304 2.277002 0.965110 1.549914 4.959577 4.229797 0.000000 3.224622 3.431972 2.277717 3.753168 5.092710 4.943160 0.964959 1.550772 5.548150 0.000000 4.364748 4.618061 3.636459 0.986075 2.741987 3.186374 2.740723 1.755540 3.204562 3.159015 0.000000 5.074643 5.436434 4.310306 1.550735 3.150998 3.682236 3.209888 2.277724 3.724599 3.660330 0.965085 0.000000 2.744445 3.178843 3.161599 3.673959 2.741510 1.755518 4.325302 4.183648 3.143884 5.114078 4.407212 4.957486 0.000000 1.759255 2.262318 2.246442 3.653362 3.170404 2.254239 3.607295 3.633822 3.582185 4.342139 4.210396 4.840335 0.985942 0.000000 3.162976 3.786756 3.541960 4.115728 3.213359 2.284453 4.601693 4.525230 3.779161 5.470174 4.819888 5.223525 0.965063 1.550997 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:.0139,2.2836,.3288;.0003,2.4016,1.2866;-.7819,1.7379,.1251;-.3837,-1.8713,.1155;1.3724,-1.8579,.1319;1.6787,-.9331,-.0215;-2.1432,.7369,-.3487;-1.8959,-.2016,-.175;1.6988,-2.0897,1.01;-2.9016,.9099,.2224;-1.3696,-1.8507,.1171;-1.6368,-2.4217,-.6136;2.1818,.7247,-.3052;1.4106,1.3038,-.1004;2.3692,.8714,-1.2405; 2.0394333 2.0285431 1.0613743 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= 170 RedAO= T EigKep= 6.79D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.395399069907 -382.395399070 1 3.810725523068e+02 -1.311478064778e+03 3.445800981167e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 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. 1 Singlet-A 8.0295 154.41 0.0100 0.000 25 26 0.67744 -382.100321344 2 Singlet-A 8.0705 153.63 0.0304 0.000 21 28 -0.10391 24 26 0.67603 3 Singlet-A 8.1261 152.58 0.0842 0.000 23 26 0.66667 4 Singlet-A 8.1570 152.00 0.1533 0.000 22 26 0.66949 25 27 0.10719 5 Singlet-A 8.1794 151.58 0.1585 0.000 21 26 0.66273 23 26 0.10400 23 28 -0.10542 24 28 -0.11432 6 Singlet-A 9.1504 135.50 0.0215 0.000 21 27 -0.11061 22 26 -0.10451 22 27 0.17534 24 26 -0.10753 24 27 0.22617 25 27 0.56161 7 Singlet-A 9.2068 134.67 0.0152 0.000 20 26 -0.18940 21 28 0.32776 22 27 -0.14693 23 27 -0.16414 23 28 0.15923 24 28 0.41991 25 27 0.13709 8 Singlet-A 9.2179 134.50 0.0052 0.000 21 28 0.14131 22 27 0.18333 23 27 -0.14107 24 28 -0.15165 25 26 -0.13015 25 28 0.56131 9 Singlet-A 9.2222 134.44 0.0071 0.000 22 28 -0.18031 22 29 -0.11524 23 26 -0.14386 23 27 -0.37016 23 28 -0.19808 24 27 0.38644 24 28 0.10601 25 27 -0.18981 10 Singlet-A 9.2327 134.29 0.0219 0.000 20 26 0.20454 21 26 0.15995 21 27 -0.12930 22 27 0.32760 23 28 0.41885 24 27 0.10555 24 28 0.15568 25 27 -0.13095 25 28 -0.11114 25 29 0.14143 11 Singlet-A 9.3391 132.76 0.0322 0.000 20 26 -0.11564 21 27 0.13724 22 27 -0.11470 22 28 0.23202 23 27 0.35800 24 27 0.43213 24 28 0.14929 25 28 0.18371 12 Singlet-A 9.3652 132.39 0.0336 0.000 20 26 0.19126 21 27 -0.15462 21 28 -0.16300 22 28 -0.27661 23 27 0.21795 23 28 -0.29692 24 27 -0.10141 24 28 0.35565 25 28 0.20751 13 Singlet-A 9.3844 132.12 0.0188 0.000 20 26 0.12932 21 27 -0.27480 21 28 0.35742 22 27 -0.19521 22 28 -0.27629 23 27 0.21387 24 27 0.18890 24 28 -0.22740 14 Singlet-A 9.4014 131.88 0.0060 0.000 21 27 0.17453 21 28 0.34701 22 27 0.40861 23 27 0.15148 23 28 -0.27728 25 28 -0.18857 15 Singlet-A 9.4090 131.77 0.0051 0.000 21 27 0.48776 22 28 -0.39662 23 28 0.16512 25 27 0.19270 16 Singlet-A 9.5670 129.60 0.0031 0.000 20 26 0.57164 21 27 0.20200 21 28 0.14380 22 27 -0.12840 22 28 0.23476 23 27 -0.10266 17 Singlet-A 9.9351 124.79 0.0535 0.000 19 26 0.59789 20 27 0.15336 20 28 -0.12094 22 29 0.13184 24 29 0.10544 25 29 -0.18195 18 Singlet-A 9.9914 124.09 0.0029 0.000 19 26 0.25621 21 28 0.10970 22 27 -0.13025 22 29 -0.19268 23 29 0.14940 24 29 -0.24652 25 29 0.47940 19 Singlet-A 10.0300 123.61 0.0749 0.000 18 26 0.42022 20 27 -0.13079 20 28 -0.12218 21 29 -0.27739 23 29 0.31244 25 28 -0.10958 25 29 -0.13359 25 30 -0.16209 20 Singlet-A 10.0674 123.15 0.0151 0.000 18 26 0.21103 21 29 0.24337 22 29 0.42813 22 30 -0.12619 23 27 -0.11666 23 30 -0.11527 24 29 -0.32893 PT1740.600S Sat Apr 22 02:20:33 2023 -19.12281 -19.12281 -19.12281 -19.12276 -19.12268 -1.02326 -1.01402 -1.01397 -0.99859 -0.99852 -0.53359 -0.53110 -0.53027 -0.53018 -0.52926 -0.42925 -0.42441 -0.39545 -0.39121 -0.37342 -0.32551 -0.32474 -0.32333 -0.32187 -0.32007 0.01166 0.05119 0.05177 0.08416 0.08980 0.11238 0.12705 0.13196 0.13353 0.14741 0.15435 0.16533 0.17151 0.18883 0.19134 0.19675 0.21193 0.21789 0.23199 0.24452 0.25175 0.25946 0.27567 0.28983 0.29001 0.32623 0.33411 0.34786 0.35910 0.39776 0.48231 0.49773 0.50649 0.52125 0.53830 0.58341 0.58822 0.60285 0.63550 0.63785 0.89525 0.94335 0.94969 0.97094 0.97413 0.98678 1.01176 1.01932 1.02248 1.02745 1.07846 1.08211 1.08948 1.10039 1.11402 1.22473 1.23127 1.25997 1.28293 1.29436 1.30022 1.30470 1.31405 1.33380 1.36493 1.36824 1.38875 1.40505 1.42215 1.44452 1.55023 1.59550 1.60662 1.61848 1.62981 1.70329 1.74283 1.75062 1.78390 1.79218 2.01600 2.02573 2.02875 2.03241 2.04973 2.26834 2.29942 2.30148 2.34609 2.35125 2.55778 2.56561 2.57584 2.58873 2.60472 2.69596 2.69977 2.73696 2.76258 2.76852 3.07098 3.08720 3.09293 3.10476 3.10553 3.11738 3.12214 3.15743 3.16134 3.18253 3.28993 3.29137 3.31728 3.32017 3.34496 3.63795 3.68694 3.69690 3.72593 3.73259 3.88255 3.89338 3.89960 3.90981 3.91920 4.97972 4.98611 4.99272 4.99655 5.00483 5.37361 5.38743 5.39043 5.40561 5.40756 5.65050 5.65406 5.66030 5.66158 5.66652 49.85832 49.86366 49.90609 49.90811 49.92596 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.755463 0.317108 0.442293 0.429602 -0.748854 0.432922 -0.756501 0.431145 0.316958 0.320620 -0.748002 0.318840 -0.755427 0.436571 0.318189 0.00000 -1.1997 -0.7939 1.6451 2.1854 -32.0870 -37.0572 -27.7762 -0.4347 -2.4170 4.3708 0.2198 -4.7503 4.5306 -0.4347 -2.4170 4.3708 -29.1208 -19.3674 3.7012 -7.4600 0.6923 1.7308 12.0536 4.0652 8.8473 -22.5064 -533.9485 -610.9404 -42.0917 -26.8016 -39.1805 17.3308 31.8196 -8.0028 7.3761 -182.2206 -88.5300 -75.0972 1.2278 26.5462 2.5589 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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-BOHRIO LAMSABHI 22-Apr-2023 0 Electronic spectrum 5H2O-solo/ CONF12 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3953991 RMSD=4.400e-09 PG=C01 [X(H10O5)] 0 1.6408873299 1.5262181445 0.5517267084 0 1.187996645 2.3775882374 0.5909204665 0 1.4607817501 1.1800321478 -0.3539437266 0 -1.4905578095 -0.8869764527 -0.8035529911 0 -1.7969527968 -1.1365522677 0.9076153852 0 -1.0228379373 -0.7973215502 1.4158032738 0 1.1705410293 0.4477712819 -1.9221203139 0 0.2767511955 0.0322984162 -1.8946201314 0 -2.5436293179 -0.5964304321 1.19428569 0 1.1140372222 1.1277017608 -2.6045048807 0 -1.3023194574 -0.7224394263 -1.757406904 0 -1.292775385 -1.5954193145 -2.168752153 0 0.3779023099 -0.189373107 2.2819265785 0 0.8587536417 0.4175043384 1.6715475399 0 0.9991878352 -0.9025261398 2.4736629383 Gaussian 16 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.6409,1.5262,.5517;1.188,2.3776,.5909;1.4608,1.18,-.3539;-1.4906,-.887,-.8036;-1.797,-1.1366,.9076;-1.0228,-.7973,1.4158;1.1705,.4478,-1.9221;.2768,.0323,-1.8946;-2.5436,-.5964,1.1943;1.114,1.1277,-2.6045;-1.3023,-.7224,-1.7574;-1.2928,-1.5954,-2.1688;.3779,-.1894,2.2819;.8588,.4175,1.6715;.9992,-.9025,2.4737; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 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=41/1,2,3 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 5H2O-solo/ CONF12 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 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 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 315 A 285 A 285 400 315 25 25 203.4323818435 15 15 15 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=141 Grimme-D3(BJ) -0.0096602173 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965131 0.000000 0.986165 1.549620 0.000000 4.179263 4.447088 3.631126 0.000000 4.362998 4.621623 4.191769 1.756207 0.000000 3.638804 3.955790 3.634597 2.269877 0.986198 0.000000 2.739378 3.168576 1.754886 3.180282 4.395851 4.183647 0.000000 3.174473 3.536759 2.256747 2.271316 3.676817 3.651863 0.986019 0.000000 4.735895 4.809768 4.646304 2.277002 0.965110 1.549914 4.959577 4.229797 0.000000 3.224622 3.431972 2.277717 3.753168 5.092710 4.943160 0.964959 1.550772 5.548150 0.000000 4.364748 4.618061 3.636459 0.986075 2.741987 3.186374 2.740723 1.755540 3.204562 3.159015 0.000000 5.074643 5.436434 4.310306 1.550735 3.150998 3.682236 3.209888 2.277724 3.724599 3.660330 0.965085 0.000000 2.744445 3.178843 3.161599 3.673959 2.741510 1.755518 4.325302 4.183648 3.143884 5.114078 4.407212 4.957486 0.000000 1.759255 2.262318 2.246442 3.653362 3.170404 2.254239 3.607295 3.633822 3.582185 4.342139 4.210396 4.840335 0.985942 0.000000 3.162976 3.786756 3.541960 4.115728 3.213359 2.284453 4.601693 4.525230 3.779161 5.470174 4.819888 5.223525 0.965063 1.550997 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:.0139,2.2836,.3288;.0003,2.4016,1.2866;-.7819,1.7379,.1251;-.3837,-1.8713,.1155;1.3724,-1.8579,.1319;1.6787,-.9331,-.0215;-2.1432,.7369,-.3487;-1.8959,-.2016,-.175;1.6988,-2.0897,1.01;-2.9016,.9099,.2224;-1.3696,-1.8507,.1171;-1.6368,-2.4217,-.6136;2.1818,.7247,-.3052;1.4106,1.3038,-.1004;2.3692,.8714,-1.2405; 2.0394333 2.0285431 1.0613743 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= 285 RedAO= T EigKep= 4.76D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 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= 315 315 315 315 315 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.399351632348 -382.408888037471 -0.009536405123 -382.408931484183 -0.000043446712 -382.408940192654 -0.000008708471 -382.408945211831 -0.000005019177 -382.408945246886 -0.000000035056 -382.408945246949 -0.000000000063 -382.408945247003 -0.000000000054 -382.408945247 8 3.810422055021e+02 -1.311550002048e+03 3.446688360146e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 820798254 LenY= 820698588 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. PT390S Sat Apr 22 02:22:24 2023 -19.12259 -19.12259 -19.12259 -19.12252 -19.12247 -1.02230 -1.01303 -1.01297 -0.99753 -0.99744 -0.53249 -0.53001 -0.52918 -0.52911 -0.52817 -0.42935 -0.42453 -0.39570 -0.39143 -0.37381 -0.32579 -0.32500 -0.32368 -0.32206 -0.32040 0.01042 0.04963 0.05042 0.08170 0.08807 0.11149 0.12634 0.13079 0.13235 0.14640 0.15314 0.16383 0.17039 0.18651 0.18865 0.19466 0.20991 0.21570 0.22869 0.24163 0.24955 0.25633 0.27064 0.28750 0.28791 0.31761 0.32589 0.33846 0.34938 0.38128 0.46246 0.48193 0.48853 0.49883 0.51758 0.53144 0.55129 0.56099 0.57474 0.58054 0.59727 0.60947 0.61710 0.65483 0.66603 0.69489 0.70366 0.72052 0.74291 0.78260 0.79046 0.79839 0.80563 0.82635 0.83866 0.84198 0.85421 0.86365 0.87501 0.88808 0.92346 0.92901 0.93862 0.94938 0.95578 1.00315 1.02102 1.02767 1.03012 1.03502 1.05668 1.06736 1.08394 1.09142 1.10748 1.12401 1.13560 1.13878 1.15446 1.15959 1.18523 1.20380 1.21695 1.23820 1.25710 1.27093 1.29099 1.31115 1.32805 1.33282 1.36543 1.38235 1.48004 1.51349 1.52092 1.53480 1.55176 1.56450 1.58131 1.58562 1.59360 1.61078 1.62988 1.65572 1.76271 1.80782 1.83630 1.84809 1.89550 1.91888 2.19481 2.19993 2.23367 2.23485 2.23879 2.65474 2.69452 2.69979 2.73875 2.75334 2.76438 2.79837 2.81773 2.82746 2.86824 3.03847 3.10272 3.12017 3.13685 3.14986 3.16353 3.18102 3.19633 3.25401 3.27999 3.28349 3.30633 3.31605 3.37798 3.38382 3.40109 3.42463 3.44094 3.45428 3.46319 3.49246 3.50711 3.56293 3.56853 3.60918 3.77242 3.78871 3.79075 3.80182 3.81401 3.99788 4.01137 4.01959 4.02197 4.03639 4.14718 4.15659 4.21194 4.22963 4.26191 4.28793 4.28905 4.29671 4.32232 4.32984 4.61895 4.62373 4.63606 4.64857 4.66503 4.81709 4.82736 4.84417 4.85733 4.86580 5.04530 5.05143 5.08481 5.08769 5.09893 5.12739 5.13019 5.13458 5.14525 5.16947 5.26668 5.27776 5.27826 5.28117 5.28849 5.35141 5.35919 5.37302 5.41275 5.42114 5.42832 5.44882 5.45287 5.46134 5.46554 5.57601 5.57796 5.58059 5.58210 5.58636 5.64079 5.66931 5.67563 5.69076 5.70166 5.77297 5.78909 5.79015 5.90004 5.91062 6.90392 6.91077 6.97670 6.98087 6.98919 6.99176 7.00632 7.04421 7.04607 7.09975 14.38396 14.38674 14.38709 14.38884 14.38947 14.39546 14.40082 14.40185 14.40689 14.41079 14.42881 14.43550 14.43827 14.45095 14.45293 14.65690 14.65772 14.66196 14.66797 14.67002 15.05899 15.06070 15.06263 15.06444 15.06752 49.99701 50.00332 50.00551 50.00706 50.01241 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.799626 0.296202 0.504789 0.498486 -0.797622 0.500393 -0.798869 0.498298 0.297801 0.298748 -0.797802 0.299345 -0.799527 0.502154 0.297231 -0.00000 -1.1355 -0.7548 1.5582 2.0705 -31.7525 -36.5165 -27.6503 -0.4088 -2.3096 4.1699 0.2206 -4.5434 4.3227 -0.4088 -2.3096 4.1699 -28.1105 -18.6587 3.5761 -7.1771 0.6728 1.7126 11.7493 3.9487 8.3842 -21.6607 -530.9553 -605.2384 -41.5762 -25.9912 -38.3464 16.9188 30.9795 -7.7484 7.0633 -181.1533 -87.7997 -74.6666 0.8845 26.2346 2.4816 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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-BOHRIO LAMSABHI 22-Apr-2023 0 Single Point 5H2O-solo/ CONF12 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.4089452 RMSD=9.956e-09 Dipole=-0.5111114,0.4061637,-0.4872147 Quadrupole=-4.2046178,4.4156024,-0.2109846,-1.7947038,-0.3079498,-1.2685254 PG=C01 [X(H10O5)] 0 1.6408873299 1.5262181445 0.5517267084 0 1.187996645 2.3775882374 0.5909204665 0 1.4607817501 1.1800321478 -0.3539437266 0 -1.4905578095 -0.8869764527 -0.8035529911 0 -1.7969527968 -1.1365522677 0.9076153852 0 -1.0228379373 -0.7973215502 1.4158032738 0 1.1705410293 0.4477712819 -1.9221203139 0 0.2767511955 0.0322984162 -1.8946201314 0 -2.5436293179 -0.5964304321 1.19428569 0 1.1140372222 1.1277017608 -2.6045048807 0 -1.3023194574 -0.7224394263 -1.757406904 0 -1.292775385 -1.5954193145 -2.168752153 0 0.3779023099 -0.189373107 2.2819265785 0 0.8587536417 0.4175043384 1.6715475399 0 0.9991878352 -0.9025261398 2.4736629383