Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF34 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:2.0705,-.2281,.2928;1.6977,-1.0551,-.0859;1.9676,-.3338,1.2436;-1.9949,-1.2431,-.4748;-.1736,1.2684,-.4028;.656,.8246,-.1333;.8626,-2.4158,-.8282;.0065,-1.9611,-.9975;-.5697,1.5857,.4309;1.2688,-2.493,-1.6969;-1.4287,-.9769,-1.2055;-1.038,-.118,-.9146;-1.2811,2.2565,1.9736;-1.9336,2.8923,1.663;-.5581,2.8079,2.2891; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070887/Gau-130857.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070887/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CONF3 #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/ CONF34 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 2 4 5 5 5 7 7 8 9 11 13 13 2 3 6 7 11 6 9 12 8 10 11 13 12 14 15 0.983 0.9622 1.814 1.7607 0.962 0.9786 0.9761 1.7121 0.9841 0.9621 1.7526 1.8265 0.9874 0.9625 0.9624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 2 2 8 4 4 8 9 9 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 6 6 9 12 12 8 10 10 8 12 12 14 15 15 104.3416 95.8516 102.2704 104.8533 98.2281 108.2807 97.3568 104.0341 104.4224 103.6709 104.4632 97.441 103.5368 101.2274 103.6848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 7 5 5 1 1 7 5 5 2 6 8 9 12 2 6 8 9 12 7 5 11 13 11 7 5 11 13 11 5 8 6 3 2 5 8 6 3 2 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 172.9839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.4676 172.9308 180.8573 172.9761 179.5722 179.1514 180.7526 177.3749 181.3838 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 3 3 3 3 6 6 6 6 9 9 6 6 12 12 2 2 10 10 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 5 5 5 5 7 7 7 7 11 11 11 11 13 13 13 13 11 11 11 11 9 12 9 12 8 10 8 10 4 8 4 8 14 15 14 15 4 12 4 12 117.0004 7.006 11.6014 -98.3929 96.2712 -157.4807 -6.869 99.3791 98.222 -6.9222 -9.7822 -114.9264 164.0111 57.1182 -91.1896 161.9175 -99.5576 6.6989 155.0095 -98.7341 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 260 175 203.1537783238 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= 3.68D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Berny optimization. local minimum Step number 25 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00097 0.00302 0.00325 0.00460 0.00749 0.01267 0.01330 0.01409 0.01535 0.01668 0.01772 0.03588 0.03994 0.04787 0.05109 0.05471 0.05614 0.05946 0.06527 0.06652 0.07006 0.07835 0.08501 0.08817 0.08925 0.12389 0.14791 0.15607 0.47050 0.48403 0.49695 0.51046 0.51883 0.54930 0.54982 0.55091 0.55200 0.55995 -3.60155559e-08 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 1.85913 1.82353 3.45646 3.38612 1.82360 1.85326 1.84934 3.33376 1.86082 1.82371 3.37447 3.46373 1.86574 1.82555 1.82555 1.83642 1.70341 1.94389 1.84274 1.72447 1.88834 1.72551 1.93469 1.83805 1.91842 1.83826 1.71855 1.92198 1.91827 1.82527 2.99305 2.98311 2.98858 3.16680 3.00133 3.11169 3.21336 3.16899 3.17264 3.20333 1.84791 -0.08187 -0.05214 -1.98191 2.11451 -2.26593 0.13512 2.03787 1.99686 0.03232 0.09316 -1.87138 2.96010 0.95513 -1.49145 2.78676 -2.01822 -0.12319 2.28661 -2.10154 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00003 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00002 -0.00000 -0.00003 0.00010 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00004 0.00000 -0.00000 -0.00000 -0.00001 0.00020 0.00055 -0.00009 -0.00003 -0.00022 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00016 0.00036 -0.00000 0.00003 -0.00016 -0.00002 -0.00004 -0.00037 -0.00006 0.00010 -0.00011 0.00012 -0.00001 -0.00000 0.00012 0.00040 -0.00009 0.00019 0.00032 0.00031 -0.00031 -0.00032 -0.00028 -0.00032 -0.00011 -0.00015 0.00100 0.00072 0.00076 0.00049 0.00028 0.00032 0.00026 0.00031 0.00001 0.00000 -0.00013 -0.00019 -0.00000 0.00002 -0.00002 -0.00016 0.00000 -0.00001 -0.00016 0.00032 0.00001 -0.00000 -0.00000 -0.00003 -0.00000 -0.00032 -0.00002 0.00013 0.00006 0.00015 -0.00015 0.00005 0.00007 0.00003 0.00013 0.00012 0.00013 0.00000 0.00002 -0.00009 -0.00016 0.00008 -0.00011 -0.00003 -0.00009 0.00025 0.00004 0.00006 0.00058 0.00048 0.00072 0.00062 -0.00070 -0.00062 -0.00036 -0.00027 -0.00043 -0.00054 -0.00048 -0.00059 -0.00035 -0.00050 -0.00018 -0.00032 0.00043 0.00049 0.00052 0.00059 -0.00000 0.00000 -0.00016 -0.00009 0.00000 0.00002 -0.00002 -0.00016 0.00000 -0.00001 -0.00016 0.00036 0.00001 -0.00000 -0.00000 -0.00004 0.00020 0.00023 -0.00011 0.00010 -0.00015 0.00016 -0.00014 0.00005 0.00006 0.00002 0.00028 0.00048 0.00013 0.00003 -0.00014 -0.00012 -0.00020 -0.00029 -0.00016 0.00007 -0.00021 0.00037 0.00002 0.00006 0.00070 0.00088 0.00063 0.00081 -0.00039 -0.00031 -0.00067 -0.00060 -0.00071 -0.00086 -0.00059 -0.00074 0.00064 0.00023 0.00058 0.00017 0.00071 0.00081 0.00079 0.00089 1.85913 1.82353 3.45631 3.38603 1.82360 1.85329 1.84932 3.33360 1.86082 1.82370 3.37430 3.46409 1.86575 1.82555 1.82555 1.83639 1.70361 1.94412 1.84263 1.72456 1.88818 1.72567 1.93455 1.83810 1.91848 1.83828 1.71884 1.92246 1.91840 1.82530 2.99291 2.98300 2.98838 3.16651 3.00117 3.11177 3.21316 3.16936 3.17266 3.20340 1.84861 -0.08099 -0.05151 -1.98111 2.11412 -2.26624 0.13445 2.03728 1.99614 0.03145 0.09257 -1.87212 2.96075 0.95535 -1.49087 2.78692 -2.01751 -0.12238 2.28740 -2.10065 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.001551 0.000601 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.801143e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 4 5 5 5 7 7 8 9 11 13 13 2 3 6 7 11 6 9 12 8 10 11 13 12 14 15 0.9838 0.965 1.8291 1.7919 0.965 0.9807 0.9786 1.7641 0.9847 0.9651 1.7857 1.8329 0.9873 0.966 0.966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 9 2 2 8 4 4 8 9 9 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 6 6 9 12 12 8 10 10 8 12 12 14 15 15 105.2193 97.5983 111.3767 105.5814 98.8047 108.1937 98.8644 110.8497 105.3128 109.9173 105.3244 98.4658 110.1215 109.9087 104.58 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 7 5 5 1 1 7 5 2 6 8 9 12 2 6 8 9 7 5 11 13 11 7 5 11 13 5 8 6 3 2 5 8 6 3 -1 -1 -1 -1 -1 -2 -2 -2 -2 171.4892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.9198 171.2331 181.4445 171.9635 178.2868 184.1122 181.5698 181.7787 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2 2 3 3 3 3 6 6 6 6 9 9 6 6 12 12 2 2 10 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 5 5 5 5 7 7 7 7 11 11 11 11 13 13 13 13 11 11 11 9 12 9 12 8 10 8 10 4 8 4 8 14 15 14 15 4 12 4 105.8773 -4.6905 -2.9874 -113.5553 121.1525 -129.828 7.742 116.7616 114.4114 1.8517 5.3376 -107.2222 169.6015 54.7249 -85.454 159.6694 -115.6356 -7.0584 131.0133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0100793291 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:2.0705,-.2281,.2928;1.6977,-1.0551,-.0859;1.9676,-.3338,1.2437;-1.9949,-1.2431,-.4748;-.1736,1.2684,-.4028;.656,.8246,-.1333;.8626,-2.4158,-.8282;.0065,-1.9611,-.9975;-.5698,1.5857,.4309;1.2688,-2.493,-1.6969;-1.4287,-.9769,-1.2055;-1.038,-.118,-.9146;-1.2811,2.2566,1.9736;-1.9335,2.8923,1.663;-.5581,2.8079,2.2891; 0.000000 0.983016 0.000000 0.962219 1.536482 0.000000 4.259900 3.717708 4.413749 0.000000 2.785521 3.000056 3.140452 3.103228 0.000000 1.813992 2.149532 2.226734 3.379249 0.978639 0.000000 2.738954 1.760682 3.138227 3.108908 3.850716 3.320536 0.000000 2.988065 2.124165 3.393673 2.189553 3.288750 2.988154 0.984053 0.000000 3.206245 3.518826 3.283823 3.294515 0.976069 1.549251 4.432790 3.866881 0.000000 3.119578 2.201615 3.714513 3.702340 4.231250 3.718484 0.962067 1.538029 4.954229 0.000000 3.879447 3.321716 4.236389 0.961993 2.694621 2.956520 2.731846 1.752639 3.159561 3.133144 0.000000 3.336559 3.008095 3.706502 1.541089 1.712062 2.090086 2.983259 2.120147 2.220860 3.402097 0.987436 0.000000 4.497966 4.907274 4.218638 4.330358 2.801840 3.200314 5.854643 5.317355 1.826450 6.521759 4.536951 3.746868 0.000000 5.258042 5.641494 5.079666 4.655778 3.162649 3.769381 6.496268 5.865017 2.255054 7.109614 4.842988 4.063008 0.962490 0.000000 4.484639 5.064743 4.164447 5.110224 3.124766 3.357924 6.246880 5.819304 2.224110 6.879384 5.224470 4.365147 0.962416 1.513581 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:-.7861,1.9492,.1321;-1.5008,1.3224,-.118;-.3939,2.2106,-.7067;-.5244,-2.2004,-.7949;.9012,-.0962,.9855;.372,.6834,.7214;-2.6537,.044,-.4879;-2.0596,-.7185,-.3036;1.6864,-.0736,.4062;-3.2638,.0577,.2559;-.8485,-1.9293,.0693;-.1549,-1.3152,.4113;3.1995,.0023,-.6141;3.8026,-.6005,-.1677;3.537,.8738,-.3841; 3.0816106 1.3067680 1.0218229 -19.13815 -19.12229 -19.12109 -19.12026 -19.11220 -1.02961 -1.02336 -1.00981 -1.00638 -0.99200 -0.53942 -0.53530 -0.52852 -0.52729 -0.52136 -0.42723 -0.41707 -0.40286 -0.39634 -0.38479 -0.33306 -0.32354 -0.32227 -0.32061 -0.31250 0.01251 0.04026 0.06040 0.07987 0.09805 0.11000 0.12834 0.12883 0.13525 0.14400 0.15170 0.16036 0.17946 0.18721 0.19368 0.19534 0.19872 0.21244 0.21630 0.23940 0.24852 0.26272 0.26726 0.28045 0.29224 0.31202 0.35872 0.38079 0.41258 0.45825 0.48401 0.49993 0.51116 0.51685 0.54184 0.55989 0.60417 0.61601 0.62359 0.65844 0.91289 0.93491 0.95000 0.95292 0.97638 0.98260 0.98835 1.01255 1.03467 1.04621 1.07227 1.08915 1.09356 1.09632 1.11259 1.18112 1.22142 1.25843 1.27550 1.28237 1.28859 1.30517 1.33172 1.33637 1.37433 1.40409 1.41052 1.43145 1.45600 1.49096 1.55257 1.59332 1.61061 1.62609 1.64453 1.68143 1.72228 1.74180 1.76335 1.82257 1.97212 2.02003 2.02910 2.05290 2.08831 2.23986 2.28541 2.33107 2.35528 2.41383 2.56410 2.60185 2.62356 2.63568 2.65243 2.72099 2.75074 2.76278 2.77624 2.79368 3.06613 3.07988 3.09741 3.10322 3.11883 3.12496 3.13006 3.13758 3.15254 3.21643 3.28487 3.30856 3.32162 3.33410 3.35986 3.67560 3.68065 3.70566 3.72317 3.74755 3.87692 3.89042 3.91070 3.93375 3.95531 4.98731 5.00350 5.00629 5.01256 5.04822 5.35487 5.36824 5.40378 5.42122 5.47368 5.59551 5.66253 5.66423 5.68598 5.77197 49.85742 49.87822 49.89943 49.90965 49.95981 1-A. 4.6801 0.6474 -2.0503 5.1504 -16.4267 -36.9108 -39.2851 1.8710 -2.2911 -0.1510 14.4475 -6.0366 -8.4109 1.8710 -2.2911 -0.1510 73.9936 0.7880 -5.3431 22.7742 4.9777 29.5423 -6.7742 -0.1253 -21.4663 -2.7801 -456.6787 -385.8864 -109.9971 5.8193 -25.5673 7.4383 -0.3544 -3.6391 0.9838 -178.9799 -194.4873 -64.5883 -4.8519 8.4873 2.9176 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:2.174,-.1728,.1083;1.7493,-1.0327,-.1109;2.3993,-.233,1.0447;-2.1566,-1.0954,-.7646;-.1199,1.3466,-.4119;.7122,.8939,-.1584;.7726,-2.4499,-.6092;-.0367,-1.9776,-.9119;-.5216,1.6481,.4281;1.1405,-2.859,-1.4021;-1.3988,-.9011,-1.3296;-1.0262,-.0545,-.9842;-1.3361,2.1892,1.9783;-2.0731,2.7806,1.7776;-.7267,2.7282,2.4993; 0.000000 0.983811 0.000000 0.964969 1.548381 0.000000 4.513065 3.960766 4.977363 0.000000 2.800230 3.040688 3.311111 3.199449 0.000000 1.829080 2.188446 2.358683 3.543351 0.980705 0.000000 2.768414 1.791858 3.208769 3.230968 3.905044 3.374559 0.000000 3.030743 2.173519 3.578531 2.300871 3.362676 3.061693 0.984702 0.000000 3.268613 3.554421 3.528502 3.409215 0.978627 1.560475 4.420883 3.895639 0.000000 3.250416 2.317986 3.803560 3.793076 4.500714 3.976679 0.965066 1.550135 5.140562 0.000000 3.919556 3.378312 4.528707 0.965010 2.744095 3.008336 2.762745 1.785692 3.218233 3.207268 0.000000 3.383621 3.069664 3.985285 1.552293 1.764150 2.145612 3.018965 2.163924 2.268928 3.568481 0.987305 0.000000 4.625643 4.925993 4.548853 4.357316 2.811087 3.230972 5.715184 5.234886 1.832929 6.560864 4.527283 3.729246 0.000000 5.435694 5.720021 5.442568 4.636127 3.265746 3.881500 6.415066 5.832726 2.347582 7.227896 4.864584 4.094112 0.966040 0.000000 4.748321 5.204653 4.544975 5.226683 3.279006 3.535345 6.222828 5.852931 2.344947 7.065685 5.318252 4.468586 0.966039 1.528501 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:-.9181,1.9623,.2591;-1.5526,1.3165,-.1259;-.6306,2.5081,-.4828;-.4238,-2.4649,-.4645;.9432,.0152,1.0244;.3768,.7667,.7484;-2.5555,-.0492,-.7089;-2.004,-.7947,-.3776;1.7167,.0351,.4251;-3.3821,-.1042,-.214;-.8066,-1.9557,.2604;-.1065,-1.3118,.5251;3.1595,.0026,-.7048;3.826,-.6142,-.3752;3.6002,.8622,-.7003; 2.8335832 1.2992410 1.0253800 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= 4.47D-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 1.84130751e+00 2.54724809e-01 -8.06662401e-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 0.001124226 0.002018870 -0.001141363 -0.000445398 -0.001836362 -0.000979435 0.000648060 0.000249016 0.003464535 -0.002857846 -0.001255448 0.001939446 -0.000166641 0.001190273 -0.002684445 0.002426181 -0.001073862 0.000324027 0.000762051 -0.001021682 0.002010980 -0.001955506 0.000711908 -0.000424433 -0.001461146 0.001432737 0.001810304 0.001880291 -0.001386772 -0.003030188 -0.000123558 -0.001398138 -0.002317929 0.000527320 0.001838894 0.000327964 0.000124754 -0.002754313 -0.000625886 -0.003878169 0.001777259 -0.001116988 0.003395380 0.001507620 0.002443413 0.003878169 0.001786147 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -382.392919944874 -382.392922953058 -0.000003008184 -382.392922953805 -0.000000000747 -382.392922990807 -0.000000037002 -382.392922991349 -0.000000000541 -382.392922991390 -0.000000000041 -382.392922991402 -0.000000000012 -382.392922991 7 3.810627269722e+02 -1.306393275070e+03 3.421233200105e+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) PT6358.100S Sat Apr 22 03:14:44 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 -0.723324 0.417661 0.306701 0.308531 -0.815286 0.401421 -0.744300 0.424784 0.409040 0.314634 -0.744121 0.434475 -0.634174 0.322243 0.321715 -0.00000 -19.13780 -19.12309 -19.12198 -19.12179 -19.11202 -1.02621 -1.02041 -1.00861 -1.00467 -0.99155 -0.53910 -0.53809 -0.52809 -0.52761 -0.52077 -0.42711 -0.41574 -0.40099 -0.39173 -0.37880 -0.33298 -0.32335 -0.32284 -0.32184 -0.31288 0.01325 0.04023 0.05885 0.07741 0.10024 0.11128 0.11898 0.13052 0.13535 0.14242 0.15384 0.16383 0.17156 0.17884 0.18633 0.19553 0.20948 0.21636 0.22527 0.23365 0.24179 0.25532 0.26884 0.27891 0.28517 0.31700 0.33729 0.36270 0.36790 0.45738 0.48705 0.49717 0.50842 0.51689 0.52614 0.55761 0.59712 0.61404 0.61604 0.64566 0.91772 0.93547 0.94961 0.96303 0.97705 0.98746 0.99418 1.01677 1.03279 1.03611 1.06738 1.07673 1.08352 1.09505 1.11222 1.18975 1.21731 1.25112 1.27380 1.27747 1.28411 1.29200 1.33340 1.33781 1.36461 1.38603 1.39922 1.40571 1.43447 1.46175 1.56383 1.59341 1.61738 1.62416 1.62790 1.67736 1.72491 1.74292 1.76523 1.81438 1.96999 2.01521 2.02909 2.04767 2.08892 2.21641 2.26791 2.30362 2.32138 2.38815 2.53783 2.56422 2.58003 2.58782 2.60144 2.70432 2.72726 2.73732 2.75177 2.77397 3.06818 3.07730 3.08151 3.09393 3.10796 3.12227 3.13191 3.14333 3.14713 3.20136 3.28503 3.30255 3.31129 3.32304 3.34911 3.66505 3.67513 3.70795 3.71324 3.73549 3.87047 3.88883 3.90359 3.91307 3.93537 4.96883 4.99324 4.99495 5.00467 5.03122 5.33468 5.36190 5.39283 5.41035 5.45583 5.59239 5.64664 5.65142 5.68221 5.74476 49.84952 49.86992 49.88514 49.90078 49.94026 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 -0.727565 0.410197 0.313722 0.314538 -0.823725 0.408934 -0.733266 0.412417 0.415261 0.318847 -0.740098 0.426859 -0.647883 0.325677 0.326084 -0.00000 1.73175691e+00 2.09549753e-01 -1.21313641e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4017 0.5326 -3.0835 5.4006 -10.5164 -30.9011 -42.5732 1.6075 -3.2244 -1.2808 17.4805 -2.9042 -14.5763 1.6075 -3.2244 -1.2808 69.4482 2.8514 -3.5380 19.8790 2.7911 6.7498 -0.6409 1.3159 -24.9309 -2.2835 -300.2812 -326.7378 -138.7048 17.4500 -48.7853 1.7682 -2.3919 -9.2377 -2.1415 -177.3905 -196.8582 -79.1502 -14.2800 11.4221 2.7839 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.392923 1.713E-9 9.335E-6 -1.1890902,3.2155506,-2.0264604,-5.2965987,-1.1081922,10.7876867 C01 [X(H10O5)] -0.72312 0.7800058 1.8393699 -0.000003168 0.000004361 0.000001495 0.000003792 -0.000007401 0.000004971 -0.000008946 0.000000364 0.000010543 0.000005641 -0.000003034 -0.000010866 -0.000011088 -0.000002623 -0.000002079 0.000014590 0.000000039 0.000012892 -0.000007571 0.000004182 0.000001381 0.000000618 -0.000004114 -0.000002539 0.000016927 -0.000014963 -0.000014199 0.000015494 0.000008763 0.000011770 0.000016132 -0.000000190 0.000005249 -0.000001833 0.000005619 -0.000006531 -0.000019623 0.000011504 -0.000020391 -0.000008822 0.000000075 0.000011221 -0.000012144 -0.000002583 -0.000002917 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:2.174,-.1728,.1083;1.7493,-1.0327,-.1109;2.3993,-.233,1.0447;-2.1566,-1.0954,-.7646;-.1199,1.3466,-.4119;.7122,.8939,-.1584;.7726,-2.4499,-.6092;-.0367,-1.9776,-.9119;-.5216,1.6481,.4281;1.1405,-2.859,-1.4021;-1.3988,-.9011,-1.3296;-1.0262,-.0545,-.9842;-1.3361,2.1892,1.9783;-2.0731,2.7806,1.7776;-.7267,2.7282,2.4993; Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF34 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:2.174,-.1728,.1083;1.7493,-1.0327,-.1109;2.3993,-.233,1.0447;-2.1566,-1.0954,-.7646;-.1199,1.3466,-.4119;.7122,.8939,-.1584;.7726,-2.4499,-.6092;-.0367,-1.9776,-.9119;-.5216,1.6481,.4281;1.1405,-2.859,-1.4021;-1.3988,-.9011,-1.3296;-1.0262,-.0545,-.9842;-1.3361,2.1892,1.9783;-2.0731,2.7806,1.7776;-.7267,2.7282,2.4993; Optimization 5H2O-solo/ CONF34 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/CONF34/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 4 5 5 5 7 7 8 9 11 13 13 2 3 6 7 11 6 9 12 8 10 11 13 12 14 15 0.9838 0.965 1.8291 1.7919 0.965 0.9807 0.9786 1.7641 0.9847 0.9651 1.7857 1.8329 0.9873 0.966 0.966 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 9 2 2 8 4 4 8 9 9 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 6 6 9 12 12 8 10 10 8 12 12 14 15 15 105.2193 97.5983 111.3767 105.5814 98.8047 108.1937 98.8644 110.8497 105.3128 109.9173 105.3244 98.4658 110.1215 109.9087 104.58 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 7 5 5 1 1 7 5 5 2 6 8 9 12 2 6 8 9 12 7 5 11 13 11 7 5 11 13 11 5 8 6 3 2 5 8 6 3 2 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 171.4892 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.9198 171.2331 181.4445 171.9635 178.2868 184.1122 181.5698 181.7787 183.5375 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 3 3 3 3 6 6 6 6 9 9 6 6 12 12 2 2 10 10 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 5 5 5 5 7 7 7 7 11 11 11 11 13 13 13 13 11 11 11 11 9 12 9 12 8 10 8 10 4 8 4 8 14 15 14 15 4 12 4 12 105.8773 -4.6905 -2.9874 -113.5553 121.1525 -129.828 7.742 116.7616 114.4114 1.8517 5.3376 -107.2222 169.6015 54.7249 -85.454 159.6694 -115.6356 -7.0584 131.0133 -120.4096 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00015 0.00035 0.00131 0.00179 0.00301 0.00376 0.00407 0.00704 0.00736 0.00865 0.00928 0.01092 0.01148 0.01208 0.01279 0.01434 0.01470 0.01500 0.01633 0.01819 0.01864 0.02007 0.02051 0.02241 0.05510 0.06296 0.06398 0.06688 0.08218 0.43005 0.43963 0.45556 0.46693 0.47828 0.52309 0.52599 0.52666 0.52695 0.52700 Angle between quadratic step and forces= 73.97 degrees. 1 2 3 0.00791987 0.00009562 0.00000001 0.00009386 0.00000830 0.00000830 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 1.85913 1.82353 3.45646 3.38612 1.82360 1.85326 1.84934 3.33376 1.86082 1.82371 3.37447 3.46373 1.86574 1.82555 1.82555 1.83642 1.70341 1.94389 1.84274 1.72447 1.88834 1.72551 1.93469 1.83805 1.91842 1.83826 1.71855 1.92198 1.91827 1.82527 2.99305 2.98311 2.98858 3.16680 3.00133 3.11169 3.21336 3.16899 3.17264 3.20333 1.84791 -0.08187 -0.05214 -1.98191 2.11451 -2.26593 0.13512 2.03787 1.99686 0.03232 0.09316 -1.87138 2.96010 0.95513 -1.49145 2.78676 -2.01822 -0.12319 2.28661 -2.10154 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00003 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00001 -0.00019 -0.00033 -0.00001 0.00007 -0.00008 -0.00007 0.00004 -0.00001 -0.00092 -0.00050 -0.00000 -0.00007 -0.00004 -0.00016 -0.00020 -0.00175 -0.00055 -0.00041 -0.00023 -0.00030 -0.00209 -0.00005 0.00028 0.00010 0.00060 0.01415 0.00035 0.00036 0.00037 0.00039 -0.00001 -0.00612 -0.00051 0.00009 -0.00171 -0.00049 -0.00027 0.00019 -0.00146 -0.00079 -0.00065 0.00002 -0.00195 -0.00260 0.00001 -0.00064 0.00285 0.00232 0.00376 0.00324 0.02146 0.01218 0.01946 0.01019 -0.00167 -0.00120 0.00081 0.00128 0.00005 0.00001 -0.00019 -0.00033 -0.00001 0.00007 -0.00008 -0.00007 0.00004 -0.00001 -0.00092 -0.00050 -0.00000 -0.00007 -0.00004 -0.00016 -0.00020 -0.00175 -0.00055 -0.00041 -0.00023 -0.00030 -0.00209 -0.00005 0.00028 0.00010 0.00060 0.01413 0.00033 0.00032 0.00037 0.00039 -0.00001 -0.00612 -0.00051 0.00009 -0.00171 -0.00049 -0.00027 0.00019 -0.00146 -0.00078 -0.00065 0.00002 -0.00195 -0.00260 0.00001 -0.00064 0.00285 0.00232 0.00376 0.00324 0.02148 0.01216 0.01948 0.01017 -0.00167 -0.00120 0.00081 0.00128 1.85918 1.82354 3.45627 3.38579 1.82360 1.85333 1.84926 3.33369 1.86086 1.82370 3.37355 3.46323 1.86573 1.82549 1.82551 1.83626 1.70321 1.94214 1.84219 1.72406 1.88811 1.72521 1.93260 1.83801 1.91870 1.83835 1.71915 1.93611 1.91860 1.82558 2.99342 2.98350 2.98857 3.16068 3.00082 3.11178 3.21165 3.16851 3.17236 3.20353 1.84645 -0.08265 -0.05279 -1.98190 2.11255 -2.26853 0.13513 2.03723 1.99971 0.03464 0.09692 -1.86815 2.98158 0.96729 -1.47197 2.79693 -2.01990 -0.12440 2.28742 -2.10027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.032660 0.007954 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.426260e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 200.8166401858 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) -0.0096630693 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.983811 0.000000 0.964969 1.548381 0.000000 4.513065 3.960766 4.977363 0.000000 2.800230 3.040688 3.311111 3.199449 0.000000 1.829080 2.188446 2.358683 3.543351 0.980705 0.000000 2.768414 1.791858 3.208769 3.230968 3.905044 3.374559 0.000000 3.030743 2.173519 3.578531 2.300871 3.362676 3.061693 0.984702 0.000000 3.268613 3.554421 3.528502 3.409215 0.978627 1.560475 4.420883 3.895639 0.000000 3.250416 2.317986 3.803560 3.793076 4.500714 3.976679 0.965066 1.550135 5.140562 0.000000 3.919556 3.378312 4.528707 0.965010 2.744095 3.008336 2.762745 1.785692 3.218233 3.207268 0.000000 3.383621 3.069664 3.985285 1.552293 1.764150 2.145612 3.018965 2.163924 2.268928 3.568481 0.987305 0.000000 4.625643 4.925993 4.548853 4.357316 2.811087 3.230972 5.715184 5.234886 1.832929 6.560864 4.527283 3.729246 0.000000 5.435694 5.720021 5.442568 4.636127 3.265746 3.881500 6.415066 5.832726 2.347582 7.227896 4.864584 4.094112 0.966040 0.000000 4.748321 5.204653 4.544975 5.226683 3.279006 3.535345 6.222828 5.852931 2.344947 7.065685 5.318252 4.468586 0.966039 1.528501 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:-.9181,1.9623,.2591;-1.5526,1.3165,-.1259;-.6306,2.5081,-.4828;-.4238,-2.4649,-.4645;.9432,.0152,1.0244;.3768,.7667,.7484;-2.5555,-.0492,-.7089;-2.004,-.7947,-.3776;1.7167,.0351,.4251;-3.3821,-.1042,-.214;-.8066,-1.9557,.2604;-.1065,-1.3118,.5251;3.1595,.0026,-.7048;3.826,-.6142,-.3752;3.6002,.8622,-.7003; 2.8335832 1.2992410 1.0253800 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= 4.47D-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 -382.392922991398 -382.392922991 1 3.810627231372e+02 -1.306393274345e+03 3.421233231204e+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. 4562 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=109650388. 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= 2.07D+01 1.11D+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= 1.08D+00 1.55D-01. 45 vectors produced by pass 2 Test12= 7.55D-15 2.08D-09 XBig12= 8.59D-03 1.22D-02. 45 vectors produced by pass 3 Test12= 7.55D-15 2.08D-09 XBig12= 1.89D-05 6.32D-04. 45 vectors produced by pass 4 Test12= 7.55D-15 2.08D-09 XBig12= 3.16D-08 1.96D-05. 22 vectors produced by pass 5 Test12= 7.55D-15 2.08D-09 XBig12= 3.12D-11 5.53D-07. 3 vectors produced by pass 6 Test12= 7.55D-15 2.08D-09 XBig12= 2.21D-14 2.31D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 250 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 54.493 -0.150 53.863 0.466 0.382 48.228 50.640 -0.129 50.332 -0.122 -0.017 44.809 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1701.400S Sat Apr 22 03:25:37 2023 -19.13780 -19.12309 -19.12198 -19.12179 -19.11202 -1.02621 -1.02041 -1.00861 -1.00467 -0.99155 -0.53910 -0.53809 -0.52809 -0.52761 -0.52077 -0.42711 -0.41574 -0.40099 -0.39173 -0.37880 -0.33298 -0.32335 -0.32284 -0.32184 -0.31288 0.01325 0.04023 0.05885 0.07741 0.10024 0.11128 0.11898 0.13052 0.13535 0.14242 0.15384 0.16383 0.17156 0.17884 0.18633 0.19553 0.20948 0.21636 0.22527 0.23365 0.24179 0.25532 0.26884 0.27891 0.28517 0.31700 0.33729 0.36270 0.36790 0.45738 0.48705 0.49717 0.50842 0.51689 0.52614 0.55761 0.59712 0.61404 0.61604 0.64566 0.91772 0.93547 0.94961 0.96303 0.97705 0.98746 0.99418 1.01677 1.03279 1.03611 1.06738 1.07673 1.08352 1.09505 1.11222 1.18975 1.21731 1.25112 1.27380 1.27747 1.28411 1.29200 1.33340 1.33781 1.36461 1.38603 1.39922 1.40571 1.43447 1.46175 1.56383 1.59341 1.61738 1.62416 1.62790 1.67736 1.72491 1.74292 1.76523 1.81438 1.96999 2.01521 2.02909 2.04767 2.08892 2.21641 2.26791 2.30362 2.32138 2.38815 2.53783 2.56422 2.58003 2.58782 2.60144 2.70432 2.72726 2.73732 2.75177 2.77397 3.06818 3.07730 3.08151 3.09393 3.10796 3.12227 3.13191 3.14333 3.14713 3.20136 3.28503 3.30255 3.31129 3.32304 3.34911 3.66505 3.67513 3.70795 3.71324 3.73549 3.87047 3.88883 3.90359 3.91307 3.93537 4.96883 4.99324 4.99495 5.00467 5.03122 5.33468 5.36190 5.39283 5.41035 5.45583 5.59239 5.64664 5.65142 5.68221 5.74476 49.84952 49.86992 49.88514 49.90078 49.94026 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 -0.727565 0.410197 0.313722 0.314538 -0.823725 0.408934 -0.733266 0.412417 0.415261 0.318847 -0.740097 0.426859 -0.647883 0.325677 0.326084 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 O O O O O -0.003646 0.000470 -0.002002 0.001300 0.003878 0.00000 1.73175677e+00 2.09549583e-01 -1.21313613e+00 5.44928783e+01 -1.49745429e-01 5.38631805e+01 4.66029779e-01 3.81631248e-01 4.82279553e+01 -21.1458 -3.6115 -0.0013 -0.0010 -0.0007 9.3281 25.1551 34.0894 45.4892 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 17.9319 31.4315 44.8621 77.7944 97.6219 177.7568 204.8822 206.3983 212.6769 224.4378 232.3885 237.6723 243.4146 258.2568 284.5299 432.7508 454.2517 459.5218 592.2469 609.4826 686.7373 737.5527 767.6249 885.9035 1599.8633 1604.9505 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0.173640e+01 0.239649 0.551813 7 0.159251e+01 0.202083 0.465313 8 0.158566e+01 0.200211 0.461003 9 0.155842e+01 0.192686 0.443675 10 0.151184e+01 0.179507 0.413330 11 0.148327e+01 0.171219 0.394247 12 0.146544e+01 0.165967 0.382154 13 0.144703e+01 0.160478 0.369514 14 0.140366e+01 0.147262 0.339083 15 0.133928e+01 0.126873 0.292136 16 0.114142e+01 0.057444 0.132270 17 0.112573e+01 0.051433 0.118429 18 0.112218e+01 0.050064 0.115277 19 0.106088e+01 0.025665 0.059096 20 0.105575e+01 0.023560 0.054249 0.100000e+01 0.000000 0.000000 0.335892e+08 7.526200 17.329716 0.446697e+06 5.650013 13.009635 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4017 0.5326 -3.0835 5.4006 -10.5164 -30.9011 -42.5732 1.6075 -3.2244 -1.2808 17.4805 -2.9042 -14.5763 1.6075 -3.2244 -1.2808 69.4482 2.8514 -3.5380 19.8790 2.7911 6.7498 -0.6409 1.3159 -24.9309 -2.2835 -300.2812 -326.7379 -138.7048 17.4500 -48.7853 1.7682 -2.3919 -9.2377 -2.1415 -177.3905 -196.8582 -79.1502 -14.2800 11.4221 2.7839 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.392923 1.573E-9 9.336E-6 0.1197139 0.1333696 -382.2595534 -382.2586092 -382.3140602 -1.1890909,3.2155504,-2.0264595,-5.2965985,-1.1081918,10.7876867 C01 [X(H10O5)] -0.72312 0.7800058 1.8393695 -1.1247541 0.0255031 -0.0758853 0.0196405 -1.0431862 -0.1853934 -0.0694421 -0.1493409 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0.1465951 0.1504174 0.4484498 -0.8108519 0.0111815 0.1308652 0.0004818 -0.6267202 0.0090325 0.1307561 -0.0056672 -0.9736869 0.3956465 0.0270698 -0.020298 0.065646 0.3160006 -0.0213744 -0.0039883 -0.0387784 0.4191235 0.4004359 0.0111127 -0.01098 -0.0227895 0.3195741 -0.0673279 -0.028816 -0.0416699 0.4115288 53.8702908|-0.7591294|53.0301956|0.7645378|2.4937701|49.6835277 -0.000003165 0.000004356 0.000001496 0.000003793 -0.000007399 0.000004971 -0.000008946 0.000000364 0.000010541 0.000005667 -0.000003022 -0.000010890 -0.000011078 -0.000002626 -0.000002049 0.000014569 0.000000058 0.000012886 -0.000007561 0.000004175 0.000001388 0.000000607 -0.000004107 -0.000002544 0.000016943 -0.000014968 -0.000014224 0.000015496 0.000008762 0.000011767 0.000016124 -0.000000174 0.000005291 -0.000001860 0.000005583 -0.000006552 -0.000019627 0.000011506 -0.000020388 -0.000008821 0.000000073 0.000011223 -0.000012143 -0.000002581 -0.000002917 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:2.174,-.1728,.1083;1.7493,-1.0327,-.1109;2.3993,-.233,1.0447;-2.1566,-1.0954,-.7646;-.1199,1.3466,-.4119;.7122,.8939,-.1584;.7726,-2.4499,-.6092;-.0367,-1.9776,-.9119;-.5216,1.6481,.4281;1.1405,-2.859,-1.4021;-1.3988,-.9011,-1.3296;-1.0262,-.0545,-.9842;-1.3361,2.1892,1.9783;-2.0731,2.7806,1.7776;-.7267,2.7282,2.4993; 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:2.174,-.1728,.1083;1.7493,-1.0327,-.1109;2.3993,-.233,1.0447;-2.1566,-1.0954,-.7646;-.1199,1.3466,-.4119;.7122,.8939,-.1584;.7726,-2.4499,-.6092;-.0367,-1.9776,-.9119;-.5216,1.6481,.4281;1.1405,-2.859,-1.4021;-1.3988,-.9011,-1.3296;-1.0262,-.0545,-.9842;-1.3361,2.1892,1.9783;-2.0731,2.7806,1.7776;-.7267,2.7282,2.4993; 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/ CONF34 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 25 200.8166401858 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) -0.0096630693 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.983811 0.000000 0.964969 1.548381 0.000000 4.513065 3.960766 4.977363 0.000000 2.800230 3.040688 3.311111 3.199449 0.000000 1.829080 2.188446 2.358683 3.543351 0.980705 0.000000 2.768414 1.791858 3.208769 3.230968 3.905044 3.374559 0.000000 3.030743 2.173519 3.578531 2.300871 3.362676 3.061693 0.984702 0.000000 3.268613 3.554421 3.528502 3.409215 0.978627 1.560475 4.420883 3.895639 0.000000 3.250416 2.317986 3.803560 3.793076 4.500714 3.976679 0.965066 1.550135 5.140562 0.000000 3.919556 3.378312 4.528707 0.965010 2.744095 3.008336 2.762745 1.785692 3.218233 3.207268 0.000000 3.383621 3.069664 3.985285 1.552293 1.764150 2.145612 3.018965 2.163924 2.268928 3.568481 0.987305 0.000000 4.625643 4.925993 4.548853 4.357316 2.811087 3.230972 5.715184 5.234886 1.832929 6.560864 4.527283 3.729246 0.000000 5.435694 5.720021 5.442568 4.636127 3.265746 3.881500 6.415066 5.832726 2.347582 7.227896 4.864584 4.094112 0.966040 0.000000 4.748321 5.204653 4.544975 5.226683 3.279006 3.535345 6.222828 5.852931 2.344947 7.065685 5.318252 4.468586 0.966039 1.528501 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:-.9181,1.9623,.2591;-1.5526,1.3165,-.1259;-.6306,2.5081,-.4828;-.4238,-2.4649,-.4645;.9432,.0152,1.0244;.3768,.7667,.7484;-2.5555,-.0492,-.7089;-2.004,-.7947,-.3776;1.7167,.0351,.4251;-3.3821,-.1042,-.214;-.8066,-1.9557,.2604;-.1065,-1.3118,.5251;3.1595,.0026,-.7048;3.826,-.6142,-.3752;3.6002,.8622,-.7003; 2.8335832 1.2992410 1.0253800 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= 4.47D-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 -382.392922991403 -382.392922991 1 3.810627288431e+02 -1.306393276073e+03 3.421233191422e+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. PT59.200S Sat Apr 22 03:25:54 2023 -19.13780 -19.12309 -19.12198 -19.12179 -19.11202 -1.02621 -1.02041 -1.00861 -1.00467 -0.99155 -0.53910 -0.53809 -0.52809 -0.52761 -0.52077 -0.42711 -0.41574 -0.40099 -0.39173 -0.37880 -0.33298 -0.32335 -0.32284 -0.32184 -0.31288 0.01325 0.04023 0.05885 0.07741 0.10024 0.11128 0.11898 0.13052 0.13535 0.14242 0.15384 0.16383 0.17156 0.17884 0.18633 0.19553 0.20948 0.21636 0.22527 0.23365 0.24179 0.25532 0.26884 0.27891 0.28517 0.31700 0.33729 0.36270 0.36790 0.45738 0.48705 0.49717 0.50842 0.51689 0.52614 0.55761 0.59712 0.61404 0.61604 0.64566 0.91772 0.93547 0.94961 0.96303 0.97705 0.98746 0.99418 1.01677 1.03279 1.03611 1.06738 1.07673 1.08352 1.09505 1.11222 1.18975 1.21731 1.25112 1.27380 1.27747 1.28411 1.29200 1.33340 1.33781 1.36461 1.38603 1.39922 1.40571 1.43447 1.46175 1.56383 1.59341 1.61738 1.62416 1.62790 1.67736 1.72491 1.74292 1.76523 1.81438 1.96999 2.01521 2.02909 2.04767 2.08892 2.21641 2.26791 2.30362 2.32138 2.38815 2.53783 2.56422 2.58003 2.58782 2.60144 2.70432 2.72726 2.73732 2.75177 2.77397 3.06818 3.07730 3.08151 3.09393 3.10796 3.12227 3.13191 3.14333 3.14713 3.20136 3.28503 3.30255 3.31129 3.32304 3.34911 3.66505 3.67513 3.70795 3.71324 3.73549 3.87047 3.88883 3.90359 3.91307 3.93537 4.96883 4.99324 4.99495 5.00467 5.03122 5.33468 5.36190 5.39283 5.41035 5.45583 5.59239 5.64664 5.65142 5.68221 5.74476 49.84952 49.86992 49.88514 49.90078 49.94026 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 -0.727565 0.410197 0.313722 0.314538 -0.823725 0.408934 -0.733266 0.412417 0.415261 0.318847 -0.740098 0.426860 -0.647883 0.325677 0.326084 -0.00000 4.4017 0.5326 -3.0835 5.4006 -10.5164 -30.9011 -42.5732 1.6075 -3.2244 -1.2808 17.4805 -2.9042 -14.5763 1.6075 -3.2244 -1.2808 69.4482 2.8514 -3.5380 19.8790 2.7911 6.7498 -0.6409 1.3159 -24.9309 -2.2835 -300.2812 -326.7378 -138.7048 17.4500 -48.7853 1.7682 -2.3918 -9.2377 -2.1415 -177.3905 -196.8582 -79.1502 -14.2800 11.4221 2.7839 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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/ CONF34 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.392923 RMSD=2.326e-09 Dipole=-0.72312,0.7800058,1.83937 Quadrupole=-1.1890899,3.2155508,-2.026461,-5.2965989,-1.1081924,10.7876864 PG=C01 [X(H10O5)] 0 2.1739846366 -0.1727750072 0.1083314245 0 1.7493004961 -1.0326845202 -0.1109484476 0 2.3993040097 -0.2330099515 1.044690048 0 -2.1566458333 -1.0954428896 -0.7646403445 0 -0.1199232574 1.3466473075 -0.411891844 0 0.7122362601 0.8938525632 -0.1583756342 0 0.7725859554 -2.4499129984 -0.6091921408 0 -0.0367140257 -1.9776124958 -0.9118532196 0 -0.5215956258 1.6480638015 0.4280591658 0 1.1404768433 -2.8589854946 -1.4020782447 0 -1.3988109124 -0.9010956456 -1.3295825876 0 -1.0262044547 -0.0545322351 -0.9842339417 0 -1.3360953921 2.1892090758 1.978343702 0 -2.0731194138 2.7805937569 1.7776105413 0 -0.7267308355 2.7282169665 2.4992817451 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:2.174,-.1728,.1083;1.7493,-1.0327,-.1109;2.3993,-.233,1.0447;-2.1566,-1.0954,-.7646;-.1199,1.3466,-.4119;.7122,.8939,-.1584;.7726,-2.4499,-.6092;-.0367,-1.9776,-.9119;-.5216,1.6481,.4281;1.1405,-2.859,-1.4021;-1.3988,-.9011,-1.3296;-1.0262,-.0545,-.9842;-1.3361,2.1892,1.9783;-2.0731,2.7806,1.7776;-.7267,2.7282,2.4993; 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/ CONF34 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 25 200.8166401858 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) -0.0096630693 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.983811 0.000000 0.964969 1.548381 0.000000 4.513065 3.960766 4.977363 0.000000 2.800230 3.040688 3.311111 3.199449 0.000000 1.829080 2.188446 2.358683 3.543351 0.980705 0.000000 2.768414 1.791858 3.208769 3.230968 3.905044 3.374559 0.000000 3.030743 2.173519 3.578531 2.300871 3.362676 3.061693 0.984702 0.000000 3.268613 3.554421 3.528502 3.409215 0.978627 1.560475 4.420883 3.895639 0.000000 3.250416 2.317986 3.803560 3.793076 4.500714 3.976679 0.965066 1.550135 5.140562 0.000000 3.919556 3.378312 4.528707 0.965010 2.744095 3.008336 2.762745 1.785692 3.218233 3.207268 0.000000 3.383621 3.069664 3.985285 1.552293 1.764150 2.145612 3.018965 2.163924 2.268928 3.568481 0.987305 0.000000 4.625643 4.925993 4.548853 4.357316 2.811087 3.230972 5.715184 5.234886 1.832929 6.560864 4.527283 3.729246 0.000000 5.435694 5.720021 5.442568 4.636127 3.265746 3.881500 6.415066 5.832726 2.347582 7.227896 4.864584 4.094112 0.966040 0.000000 4.748321 5.204653 4.544975 5.226683 3.279006 3.535345 6.222828 5.852931 2.344947 7.065685 5.318252 4.468586 0.966039 1.528501 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:-.9181,1.9623,.2591;-1.5526,1.3165,-.1259;-.6306,2.5081,-.4828;-.4238,-2.4649,-.4645;.9432,.0152,1.0244;.3768,.7667,.7484;-2.5555,-.0492,-.7089;-2.004,-.7947,-.3776;1.7167,.0351,.4251;-3.3821,-.1042,-.214;-.8066,-1.9557,.2604;-.1065,-1.3118,.5251;3.1595,.0026,-.7048;3.826,-.6142,-.3752;3.6002,.8622,-.7003; 2.8335832 1.2992410 1.0253800 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= 4.47D-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 -382.392922991403 -382.392922991 1 3.810627288431e+02 -1.306393276073e+03 3.421233191422e+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 7.8833 157.27 0.0510 0.000 25 26 0.69470 -382.103216877 2 Singlet-A 8.1164 152.76 0.0329 0.000 22 26 0.21057 23 26 -0.10512 24 26 0.63260 24 28 -0.11653 3 Singlet-A 8.1527 152.08 0.1336 0.000 22 26 -0.19910 23 26 0.61690 23 28 0.11832 24 26 0.16433 4 Singlet-A 8.1881 151.42 0.0997 0.000 22 26 0.58854 22 27 0.22473 23 26 0.22861 24 26 -0.15987 5 Singlet-A 8.3439 148.59 0.1181 0.000 21 26 0.61896 21 27 -0.30498 6 Singlet-A 8.8090 140.75 0.0041 0.000 25 27 0.68835 7 Singlet-A 9.0736 136.64 0.0167 0.000 22 26 -0.21083 22 27 0.43986 22 29 -0.18645 23 27 0.19975 24 27 -0.38266 8 Singlet-A 9.0942 136.33 0.0023 0.000 22 26 -0.10339 22 27 0.28310 23 26 -0.10471 23 27 0.23866 24 26 -0.13645 24 27 0.47736 24 28 -0.17207 25 28 -0.19407 9 Singlet-A 9.1306 135.79 0.0294 0.000 21 26 -0.11970 21 27 -0.11032 22 27 -0.31072 23 26 -0.11276 23 27 0.49645 23 28 0.16102 24 27 -0.16156 25 28 -0.19784 10 Singlet-A 9.1944 134.85 0.0078 0.000 21 26 0.26578 21 27 0.52786 21 29 0.12440 25 28 -0.30260 11 Singlet-A 9.2111 134.60 0.0019 0.000 21 26 0.12501 21 27 0.25958 23 27 0.30716 24 27 0.17500 25 28 0.50095 12 Singlet-A 9.3297 132.89 0.0152 0.000 20 26 0.13341 23 28 0.42860 24 27 0.17152 24 28 0.41491 24 29 -0.11925 25 29 -0.12416 13 Singlet-A 9.4112 131.74 0.0251 0.000 22 28 0.11473 23 27 0.10953 23 28 -0.41173 23 29 -0.11366 24 28 0.45179 25 28 -0.21804 14 Singlet-A 9.5359 130.02 0.0205 0.000 20 26 -0.13716 22 28 0.65089 23 28 0.19228 15 Singlet-A 9.7072 127.72 0.0279 0.000 20 26 0.62985 22 28 0.16599 25 29 0.13934 16 Singlet-A 9.8238 126.21 0.0173 0.000 22 29 -0.12947 25 29 0.64112 25 30 0.11759 17 Singlet-A 9.9020 125.21 0.0179 0.000 19 26 -0.14459 20 26 -0.10943 22 27 0.22020 22 29 0.56000 23 29 0.17523 24 29 -0.10066 25 29 0.14392 18 Singlet-A 9.9311 124.84 0.0011 0.000 21 28 0.68146 21 31 0.14401 19 Singlet-A 9.9927 124.07 0.0966 0.000 19 26 0.61361 20 27 -0.20322 22 29 0.17817 20 Singlet-A 10.0654 123.18 0.0157 0.000 23 29 0.23278 24 28 0.15656 24 29 0.62739 PT1787.200S Sat Apr 22 03:33:23 2023 -19.13780 -19.12309 -19.12198 -19.12179 -19.11202 -1.02621 -1.02041 -1.00861 -1.00467 -0.99155 -0.53910 -0.53809 -0.52809 -0.52761 -0.52077 -0.42711 -0.41574 -0.40099 -0.39173 -0.37880 -0.33298 -0.32335 -0.32284 -0.32184 -0.31288 0.01325 0.04023 0.05885 0.07741 0.10024 0.11128 0.11898 0.13052 0.13535 0.14242 0.15384 0.16383 0.17156 0.17884 0.18633 0.19553 0.20948 0.21636 0.22527 0.23365 0.24179 0.25532 0.26884 0.27891 0.28517 0.31700 0.33729 0.36270 0.36790 0.45738 0.48705 0.49717 0.50842 0.51689 0.52614 0.55761 0.59712 0.61404 0.61604 0.64566 0.91772 0.93547 0.94961 0.96303 0.97705 0.98746 0.99418 1.01677 1.03279 1.03611 1.06738 1.07673 1.08352 1.09505 1.11222 1.18975 1.21731 1.25112 1.27380 1.27747 1.28411 1.29200 1.33340 1.33781 1.36461 1.38603 1.39922 1.40571 1.43447 1.46175 1.56383 1.59341 1.61738 1.62416 1.62790 1.67736 1.72491 1.74292 1.76523 1.81438 1.96999 2.01521 2.02909 2.04767 2.08892 2.21641 2.26791 2.30362 2.32138 2.38815 2.53783 2.56422 2.58003 2.58782 2.60144 2.70432 2.72726 2.73732 2.75177 2.77397 3.06818 3.07730 3.08151 3.09393 3.10796 3.12227 3.13191 3.14333 3.14713 3.20136 3.28503 3.30255 3.31129 3.32304 3.34911 3.66505 3.67513 3.70795 3.71324 3.73549 3.87047 3.88883 3.90359 3.91307 3.93537 4.96883 4.99324 4.99495 5.00467 5.03122 5.33468 5.36190 5.39283 5.41035 5.45583 5.59239 5.64664 5.65142 5.68221 5.74476 49.84952 49.86992 49.88514 49.90078 49.94026 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 -0.727565 0.410197 0.313722 0.314538 -0.823725 0.408934 -0.733266 0.412417 0.415261 0.318847 -0.740098 0.426860 -0.647883 0.325677 0.326084 -0.00000 4.4017 0.5326 -3.0835 5.4006 -10.5164 -30.9011 -42.5732 1.6075 -3.2244 -1.2808 17.4805 -2.9042 -14.5763 1.6075 -3.2244 -1.2808 69.4482 2.8514 -3.5380 19.8790 2.7911 6.7498 -0.6409 1.3159 -24.9309 -2.2835 -300.2812 -326.7378 -138.7048 17.4500 -48.7853 1.7682 -2.3918 -9.2377 -2.1415 -177.3905 -196.8582 -79.1502 -14.2800 11.4221 2.7839 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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/ CONF34 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.392923 RMSD=2.326e-09 PG=C01 [X(H10O5)] 0 2.1739846366 -0.1727750072 0.1083314245 0 1.7493004961 -1.0326845202 -0.1109484476 0 2.3993040097 -0.2330099515 1.044690048 0 -2.1566458333 -1.0954428896 -0.7646403445 0 -0.1199232574 1.3466473075 -0.411891844 0 0.7122362601 0.8938525632 -0.1583756342 0 0.7725859554 -2.4499129984 -0.6091921408 0 -0.0367140257 -1.9776124958 -0.9118532196 0 -0.5215956258 1.6480638015 0.4280591658 0 1.1404768433 -2.8589854946 -1.4020782447 0 -1.3988109124 -0.9010956456 -1.3295825876 0 -1.0262044547 -0.0545322351 -0.9842339417 0 -1.3360953921 2.1892090758 1.978343702 0 -2.0731194138 2.7805937569 1.7776105413 0 -0.7267308355 2.7282169665 2.4992817451 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:2.174,-.1728,.1083;1.7493,-1.0327,-.1109;2.3993,-.233,1.0447;-2.1566,-1.0954,-.7646;-.1199,1.3466,-.4119;.7122,.8939,-.1584;.7726,-2.4499,-.6092;-.0367,-1.9776,-.9119;-.5216,1.6481,.4281;1.1405,-2.859,-1.4021;-1.3988,-.9011,-1.3296;-1.0262,-.0545,-.9842;-1.3361,2.1892,1.9783;-2.0731,2.7806,1.7776;-.7267,2.7282,2.4993; 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/ CONF34 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 25 200.8166401858 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) -0.0096630693 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.983811 0.000000 0.964969 1.548381 0.000000 4.513065 3.960766 4.977363 0.000000 2.800230 3.040688 3.311111 3.199449 0.000000 1.829080 2.188446 2.358683 3.543351 0.980705 0.000000 2.768414 1.791858 3.208769 3.230968 3.905044 3.374559 0.000000 3.030743 2.173519 3.578531 2.300871 3.362676 3.061693 0.984702 0.000000 3.268613 3.554421 3.528502 3.409215 0.978627 1.560475 4.420883 3.895639 0.000000 3.250416 2.317986 3.803560 3.793076 4.500714 3.976679 0.965066 1.550135 5.140562 0.000000 3.919556 3.378312 4.528707 0.965010 2.744095 3.008336 2.762745 1.785692 3.218233 3.207268 0.000000 3.383621 3.069664 3.985285 1.552293 1.764150 2.145612 3.018965 2.163924 2.268928 3.568481 0.987305 0.000000 4.625643 4.925993 4.548853 4.357316 2.811087 3.230972 5.715184 5.234886 1.832929 6.560864 4.527283 3.729246 0.000000 5.435694 5.720021 5.442568 4.636127 3.265746 3.881500 6.415066 5.832726 2.347582 7.227896 4.864584 4.094112 0.966040 0.000000 4.748321 5.204653 4.544975 5.226683 3.279006 3.535345 6.222828 5.852931 2.344947 7.065685 5.318252 4.468586 0.966039 1.528501 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:-.9181,1.9623,.2591;-1.5526,1.3165,-.1259;-.6306,2.5081,-.4828;-.4238,-2.4649,-.4645;.9432,.0152,1.0244;.3768,.7667,.7484;-2.5555,-.0492,-.7089;-2.004,-.7947,-.3776;1.7167,.0351,.4251;-3.3821,-.1042,-.214;-.8066,-1.9557,.2604;-.1065,-1.3118,.5251;3.1595,.0026,-.7048;3.826,-.6142,-.3752;3.6002,.8622,-.7003; 2.8335832 1.2992410 1.0253800 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= 3.07D-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 -382.396798533211 -382.406808848815 -0.010010315605 -382.406858405864 -0.000049557049 -382.406868394975 -0.000009989110 -382.406874088032 -0.000005693057 -382.406874126361 -0.000000038329 -382.406874129114 -0.000000002752 -382.406874129495 -0.000000000382 -382.406874129 8 3.810303161315e+02 -1.306463670823e+03 3.422121754658e+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. PT378.900S Sat Apr 22 03:35:11 2023 -19.13750 -19.12283 -19.12176 -19.12157 -19.11186 -1.02513 -1.01931 -1.00748 -1.00355 -0.99042 -0.53793 -0.53694 -0.52686 -0.52642 -0.51964 -0.42728 -0.41595 -0.40123 -0.39201 -0.37924 -0.33335 -0.32359 -0.32309 -0.32210 -0.31312 0.01233 0.03927 0.05717 0.07561 0.09839 0.10949 0.11794 0.12939 0.13445 0.14074 0.15205 0.16304 0.17019 0.17761 0.18471 0.19442 0.20754 0.21401 0.22187 0.23213 0.23844 0.25332 0.26498 0.27712 0.28362 0.30695 0.32725 0.35040 0.35905 0.43230 0.45853 0.47440 0.49276 0.49312 0.50118 0.51334 0.53377 0.54629 0.56151 0.57184 0.59047 0.60784 0.63708 0.67228 0.69313 0.69938 0.70816 0.73089 0.74001 0.76439 0.77297 0.79664 0.80158 0.82020 0.83263 0.83640 0.84394 0.85937 0.88678 0.89614 0.91753 0.93463 0.94929 0.95313 0.96494 0.98914 1.00213 1.01234 1.02546 1.03646 1.04459 1.06026 1.07505 1.08859 1.09756 1.10898 1.12186 1.13332 1.13509 1.15947 1.17968 1.18341 1.19951 1.21694 1.26340 1.28185 1.30177 1.30994 1.32535 1.38021 1.38659 1.43155 1.44973 1.46275 1.48757 1.49909 1.54379 1.56350 1.56784 1.58861 1.60148 1.61964 1.63861 1.66963 1.70089 1.75991 1.77671 1.88072 1.89386 1.99114 2.13971 2.17620 2.18720 2.22244 2.34460 2.67626 2.68445 2.69073 2.73380 2.74326 2.75384 2.76560 2.79783 2.86765 2.87741 3.05651 3.07217 3.11630 3.12837 3.14133 3.14895 3.17307 3.23424 3.24882 3.27499 3.29331 3.30894 3.32099 3.33804 3.35937 3.40774 3.43826 3.45120 3.46913 3.47706 3.50531 3.52026 3.53432 3.57601 3.61763 3.66182 3.76829 3.77399 3.83011 3.91997 3.97868 4.00228 4.02656 4.02786 4.06519 4.11557 4.13259 4.19037 4.20353 4.21044 4.22607 4.28962 4.31386 4.35227 4.42344 4.55811 4.63054 4.64147 4.65956 4.72302 4.76238 4.84770 4.85620 4.87372 4.87939 5.01668 5.02698 5.03671 5.04434 5.04717 5.09933 5.14111 5.14473 5.16827 5.19066 5.21733 5.26160 5.27567 5.29339 5.31853 5.32664 5.34608 5.35019 5.37100 5.37917 5.39536 5.41254 5.42489 5.45001 5.45503 5.58009 5.58441 5.58491 5.58702 5.60405 5.63241 5.66127 5.70557 5.70828 5.72196 5.73000 5.78798 5.81547 5.88436 5.91882 6.90720 6.91398 6.95951 6.96968 6.98911 6.99677 7.00588 7.04149 7.06751 7.11540 14.35842 14.36317 14.37063 14.37167 14.37227 14.38618 14.39230 14.39476 14.39788 14.40673 14.42142 14.44990 14.45830 14.46307 14.48111 14.63956 14.67092 14.67219 14.68029 14.69996 15.05892 15.06340 15.06653 15.07031 15.07493 49.95171 50.00114 50.00300 50.01618 50.04446 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 -0.770851 0.484267 0.288352 0.287146 -0.904150 0.461609 -0.788479 0.491914 0.456680 0.294902 -0.795276 0.505356 -0.622946 0.305492 0.305983 -0.00000 4.2372 0.5016 -2.9614 5.1938 -11.0210 -30.6023 -41.8583 1.5252 -3.1833 -1.2596 16.8062 -2.7751 -14.0311 1.5252 -3.1833 -1.2596 66.4101 2.8037 -3.2554 19.2956 2.4640 6.4461 -0.8076 1.3075 -23.9888 -2.2116 -314.1332 -323.8919 -135.8312 15.6843 -46.6093 2.7494 -1.9255 -8.3755 -2.1152 -176.9047 -194.7640 -78.0622 -14.4796 10.1525 2.4484 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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/ CONF34 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.4068741 RMSD=9.400e-09 Dipole=-0.6994449,0.751418,1.7667971 Quadrupole=-1.1212652,3.0233054,-1.9020402,-5.1103915,-1.0741173,10.396552 PG=C01 [X(H10O5)] 0 2.1739846366 -0.1727750072 0.1083314245 0 1.7493004961 -1.0326845202 -0.1109484476 0 2.3993040097 -0.2330099515 1.044690048 0 -2.1566458333 -1.0954428896 -0.7646403445 0 -0.1199232574 1.3466473075 -0.411891844 0 0.7122362601 0.8938525632 -0.1583756342 0 0.7725859554 -2.4499129984 -0.6091921408 0 -0.0367140257 -1.9776124958 -0.9118532196 0 -0.5215956258 1.6480638015 0.4280591658 0 1.1404768433 -2.8589854946 -1.4020782447 0 -1.3988109124 -0.9010956456 -1.3295825876 0 -1.0262044547 -0.0545322351 -0.9842339417 0 -1.3360953921 2.1892090758 1.978343702 0 -2.0731194138 2.7805937569 1.7776105413 0 -0.7267308355 2.7282169665 2.4992817451