Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF12 gas EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 35 35 238 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(H14O7)] C1[X(H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 111.99579999999999 0 1 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.3496,.998,-.2984;-1.6194,1.6278,-.3659;-2.3864,.7945,.6551;3.6029,-.879,.2583;-1.8895,.2853,2.3914;-1.0138,-.0926,2.2073;-1.0302,-1.0959,-1.2441;-1.5909,-1.8045,-1.5626;-2.3952,-.4191,2.7986;-1.6243,-.3395,-.9995;2.7748,-1.3088,.0427;2.471,-.9051,-.8004;1.5808,-.0284,-2.0533;1.3748,.8178,-1.6339;.725,-.481,-2.0713;.3874,-.6869,1.1335;-.1083,-1.0544,.3784;1.3137,-.9743,.9734;.4743,1.8356,-.0465;.4916,1.014,.4856;.8228,2.5294,.5145; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071337/Gau-26099.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071337/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF12/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 7H2O-solo/ CONF12 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 3 4 5 5 6 7 7 7 11 11 12 13 13 16 16 16 19 19 2 3 10 5 11 6 9 16 8 10 17 12 18 13 14 15 17 18 20 20 21 0.9666 0.9757 1.6752 1.8765 0.9576 0.9714 0.958 1.8626 0.9581 0.9924 1.8666 0.9829 1.7643 1.7694 0.9666 0.9683 0.9751 0.983 1.8231 0.979 0.958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 3 1 3 3 6 5 8 8 10 4 4 12 12 12 14 6 6 6 17 17 18 7 11 20 1 1 1 3 5 5 5 6 7 7 7 11 11 11 13 13 13 16 16 16 16 16 16 17 18 19 3 10 10 5 6 9 9 16 10 17 17 12 18 18 14 15 15 17 18 20 18 20 20 16 16 21 103.45 99.4328 105.004 161.9675 99.7246 116.9383 105.695 155.7232 107.1759 126.4739 93.7008 106.0298 120.8194 96.8091 103.5177 103.0751 103.2341 100.6174 153.6462 87.1462 104.041 96.0571 99.2683 158.8277 157.1827 106.4394 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 A29 A30 A31 A32 1 11 16 1 11 16 10 12 20 10 12 20 7 13 19 7 13 19 14 5 1 14 5 1 -1 -1 -1 -2 -2 -2 172.2102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 165.202 172.9306 168.0876 178.3005 190.7467 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2 10 2 2 3 3 1 1 3 9 5 5 5 8 10 4 4 18 18 4 12 6 18 20 6 17 20 6 17 18 1 1 1 1 1 1 3 3 5 5 6 6 6 7 7 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 3 3 7 7 7 7 5 5 6 6 16 16 16 17 17 13 13 13 13 18 18 17 17 17 18 18 18 19 19 19 5 5 8 17 8 17 6 9 16 16 17 18 20 16 16 14 15 14 15 16 16 7 7 7 11 11 11 21 21 21 -53.3204 50.4812 -160.5823 71.2904 94.1805 -33.9468 -11.6329 -124.8959 -7.7042 114.0038 -34.5631 166.2961 61.0693 -164.0945 -49.5234 -66.8372 -172.3963 55.0837 -50.4753 121.6496 8.3797 84.3126 -105.0646 -3.9082 -159.8321 41.3145 -57.3716 71.6263 172.2147 -83.2449 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 245 A 238 A 364 245 395.0603746850 21 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= 238 RedAO= T EigKep= 2.58D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 35 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00123 0.00213 0.00249 0.00400 0.00615 0.01054 0.01209 0.01572 0.01651 0.01868 0.01887 0.02285 0.02768 0.03299 0.03366 0.03801 0.04300 0.04886 0.05222 0.05666 0.06098 0.06299 0.06854 0.07045 0.07412 0.08884 0.09242 0.09641 0.10140 0.11844 0.12772 0.13473 0.15321 0.15945 0.16514 0.17356 0.18812 0.20940 0.21892 0.31982 0.47120 0.49788 0.50376 0.51489 0.51857 0.52696 0.52883 0.53742 0.54402 0.54667 0.55900 0.55974 0.56031 0.59252 0.75736 1.55463 -9.94090481e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 1.83631 1.84465 3.20541 3.56966 1.81396 1.84428 1.81556 3.48157 1.81675 1.88034 3.53415 1.86154 3.45059 3.35826 1.83501 1.83865 1.84789 1.84891 3.44711 1.85830 1.81760 1.80698 1.76328 1.86063 2.74131 1.78913 2.29690 1.86730 2.66314 1.87704 2.26751 1.64956 1.88304 2.52077 1.73028 1.84009 1.82813 1.80210 1.79636 2.58602 1.54363 1.82283 1.73758 1.79165 2.74272 2.60906 1.86407 2.94214 2.82614 2.94374 2.92693 3.19036 3.38277 -0.88877 0.96280 -2.77663 1.18915 1.66116 -0.65625 -0.32218 -2.53303 0.16375 2.62749 -0.92301 2.76434 0.81268 -2.79457 -0.74539 -1.77142 2.65948 0.93597 -0.91631 2.64109 0.20729 1.39133 -2.03687 -0.18983 -2.92717 0.76411 -1.04237 1.28225 3.07922 -1.35750 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00000 -0.00000 -0.00002 -0.00000 -0.00002 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00002 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00028 0.00035 -0.00000 0.00000 0.00000 -0.00005 -0.00001 -0.00005 0.00039 0.00001 -0.00026 -0.00017 -0.00000 0.00001 -0.00003 0.00002 0.00049 -0.00004 -0.00001 -0.00003 0.00013 -0.00007 0.00016 -0.00017 -0.00050 -0.00007 0.00016 0.00003 0.00031 0.00002 0.00002 0.00092 0.00024 -0.00005 -0.00011 0.00004 -0.00002 0.00003 0.00013 -0.00009 0.00017 -0.00006 -0.00007 -0.00012 0.00002 0.00001 -0.00002 -0.00032 -0.00006 -0.00015 0.00001 -0.00051 -0.00040 0.00030 -0.00008 0.00031 -0.00006 0.00073 0.00153 -0.00048 -0.00129 0.00014 0.00047 0.00034 0.00010 0.00032 -0.00137 -0.00136 0.00046 0.00046 0.00098 -0.00137 -0.00013 -0.00027 -0.00030 0.00083 0.00115 0.00101 0.00025 0.00023 0.00017 0.00002 -0.00001 -0.00040 0.00023 -0.00001 -0.00001 -0.00000 0.00013 -0.00001 0.00005 0.00029 -0.00001 -0.00020 -0.00010 -0.00002 0.00000 -0.00003 0.00001 -0.00005 0.00000 -0.00001 -0.00005 -0.00024 0.00004 0.00003 0.00004 0.00016 -0.00002 -0.00013 0.00002 0.00034 -0.00003 -0.00008 0.00002 0.00017 -0.00003 0.00003 0.00001 -0.00004 -0.00007 0.00008 0.00008 0.00010 -0.00006 -0.00019 -0.00022 0.00003 0.00010 -0.00010 -0.00016 0.00008 0.00005 -0.00015 0.00017 -0.00010 0.00042 -0.00000 0.00053 0.00011 -0.00000 -0.00018 0.00017 0.00039 -0.00027 -0.00018 -0.00015 -0.00038 -0.00021 -0.00011 -0.00011 0.00005 0.00005 0.00012 -0.00011 0.00030 0.00022 0.00021 0.00009 0.00019 0.00008 -0.00035 -0.00039 -0.00028 0.00002 -0.00003 -0.00012 0.00057 -0.00001 -0.00000 -0.00000 0.00008 -0.00002 0.00000 0.00068 -0.00001 -0.00047 -0.00027 -0.00002 0.00001 -0.00006 0.00003 0.00044 -0.00004 -0.00002 -0.00008 -0.00010 -0.00003 0.00019 -0.00013 -0.00034 -0.00009 0.00003 0.00005 0.00065 -0.00001 -0.00006 0.00094 0.00041 -0.00008 -0.00008 0.00005 -0.00007 -0.00004 0.00021 -0.00001 0.00027 -0.00012 -0.00025 -0.00035 0.00005 0.00011 -0.00012 -0.00048 0.00001 -0.00009 -0.00014 -0.00034 -0.00050 0.00071 -0.00008 0.00083 0.00004 0.00073 0.00135 -0.00031 -0.00090 -0.00013 0.00029 0.00019 -0.00028 0.00011 -0.00147 -0.00147 0.00051 0.00051 0.00110 -0.00148 0.00017 -0.00005 -0.00010 0.00091 0.00134 0.00110 -0.00010 -0.00016 -0.00011 1.83633 1.84462 3.20529 3.57023 1.81395 1.84428 1.81556 3.48165 1.81674 1.88034 3.53483 1.86154 3.45012 3.35799 1.83499 1.83866 1.84783 1.84894 3.44755 1.85826 1.81758 1.80689 1.76317 1.86060 2.74150 1.78900 2.29656 1.86722 2.66317 1.87708 2.26815 1.64955 1.88298 2.52171 1.73069 1.84001 1.82806 1.80215 1.79629 2.58598 1.54383 1.82281 1.73785 1.79153 2.74247 2.60872 1.86412 2.94225 2.82602 2.94326 2.92694 3.19026 3.38263 -0.88911 0.96230 -2.77592 1.18907 1.66199 -0.65620 -0.32145 -2.53168 0.16344 2.62659 -0.92314 2.76463 0.81287 -2.79485 -0.74528 -1.77290 2.65801 0.93648 -0.91580 2.64219 0.20581 1.39150 -2.03692 -0.18993 -2.92626 0.76545 -1.04127 1.28215 3.07907 -1.35761 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000010 0.001592 0.000437 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.909046e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 3 4 5 5 6 7 7 7 11 11 12 13 13 16 16 16 19 19 2 3 10 5 11 6 9 16 8 10 17 12 18 13 14 15 17 18 20 20 21 0.9717 0.9761 1.6962 1.889 0.9599 0.976 0.9608 1.8424 0.9614 0.995 1.8702 0.9851 1.826 1.7771 0.971 0.973 0.9779 0.9784 1.8241 0.9834 0.9618 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 3 1 3 3 6 5 8 8 10 4 4 12 12 12 14 6 6 6 17 17 18 7 11 20 1 1 1 3 5 5 5 6 7 7 7 11 11 11 13 13 13 16 16 16 16 16 16 17 18 19 3 10 10 5 6 9 9 16 10 17 17 12 18 18 14 15 15 17 18 20 18 20 20 16 16 21 103.5323 101.0284 106.6061 157.0656 102.5094 131.6028 106.9885 152.5867 107.5464 129.9185 94.5129 107.8903 144.4294 99.1378 105.4294 104.7442 103.2529 102.9239 148.1683 88.4434 104.4403 99.5557 102.6539 157.1464 149.4883 106.8034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 A28 A29 A30 A31 1 11 16 1 11 10 12 20 10 12 7 13 19 7 13 14 5 1 14 5 -1 -1 -1 -2 -2 168.5724 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 161.9258 168.6636 167.7009 182.7939 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 2 10 2 2 3 3 1 1 3 9 5 5 5 8 10 4 4 18 18 4 12 6 18 20 6 17 20 6 17 1 1 1 1 1 1 3 3 5 5 6 6 6 7 7 11 11 11 11 11 11 16 16 16 16 16 16 16 16 3 3 7 7 7 7 5 5 6 6 16 16 16 17 17 13 13 13 13 18 18 17 17 17 18 18 18 19 19 5 5 8 17 8 17 6 9 16 16 17 18 20 16 16 14 15 14 15 16 16 7 7 7 11 11 11 21 21 -50.9227 55.1645 -159.0894 68.1332 95.1772 -37.6001 -18.4595 -145.1321 9.382 150.544 -52.8845 158.385 46.5633 -160.1172 -42.708 -101.495 152.3771 53.627 -52.5009 151.3233 11.8767 79.7175 -116.7039 -10.8765 -167.7145 43.7801 -59.7233 73.4673 176.4265 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0193480594 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.3496,.998,-.2984;-1.6194,1.6278,-.3659;-2.3865,.7945,.6551;3.603,-.8791,.2583;-1.8895,.2852,2.3914;-1.0138,-.0926,2.2073;-1.0302,-1.0959,-1.2441;-1.5909,-1.8045,-1.5626;-2.3952,-.4191,2.7986;-1.6243,-.3395,-.9995;2.7748,-1.3088,.0427;2.471,-.9051,-.8004;1.5808,-.0284,-2.0533;1.3748,.8178,-1.6339;.725,-.481,-2.0713;.3874,-.6869,1.1335;-.1083,-1.0544,.3784;1.3137,-.9743,.9733;.4743,1.8356,-.0465;.4916,1.014,.4856;.8228,2.5294,.5145; 0.000000 0.966607 0.000000 0.975703 1.524815 0.000000 6.266259 5.826366 6.231480 0.000000 2.820465 3.078640 1.876468 6.006054 0.000000 3.041775 3.153981 2.254003 5.072564 0.971397 0.000000 2.649417 2.921745 3.003350 4.875479 3.982822 3.594243 0.000000 3.166680 3.635028 3.508040 5.581064 4.482270 4.180383 0.958118 0.000000 3.406147 3.847793 2.463237 6.530162 0.957959 1.537778 4.320269 4.646140 0.000000 1.675223 2.066755 2.145852 5.403484 3.458206 3.273718 0.992449 1.569888 3.876403 0.000000 5.630033 5.300889 5.606948 0.957604 5.460156 4.529651 4.022346 4.677834 5.925887 4.623659 0.000000 5.206861 4.830640 5.348060 1.550159 5.533374 4.674339 3.534305 4.229478 6.071986 4.138939 0.982932 0.000000 4.425041 3.978877 4.873579 3.186874 5.647719 4.988798 2.934539 3.668073 6.285087 3.388191 2.730975 1.769357 0.000000 3.960731 3.351028 4.403132 3.379987 5.209885 4.614002 3.098115 3.959428 5.949011 3.276675 3.048517 2.205574 0.966630 0.000000 3.844910 3.584870 4.329105 3.724008 5.228594 4.634635 2.035399 2.715413 5.784045 2.586067 3.058761 2.200779 0.968308 1.516755 0.000000 3.518577 3.410706 3.180847 3.338049 2.776998 1.862632 2.798174 3.525875 3.253842 2.952547 2.697467 2.851097 3.466016 3.301158 3.229059 0.000000 3.113526 3.167251 2.947091 3.717289 3.003275 2.256015 1.866608 2.555093 3.389871 2.169868 2.913679 2.839763 3.133478 3.123171 2.650280 0.975137 0.000000 4.350510 4.143331 4.113525 2.400241 3.722595 2.777925 3.228856 3.944214 4.170841 3.595423 1.764349 2.119036 3.182227 3.164376 3.140004 0.982969 1.543447 0.000000 2.956236 2.128083 3.124091 4.153360 3.732904 3.318404 3.505852 4.451250 4.627367 3.169087 3.897095 3.473631 2.953955 2.089652 3.086904 2.786154 2.978554 3.104845 0.000000 2.947460 2.357577 2.891409 3.649063 3.135740 2.540643 3.124023 4.059096 3.967073 2.918014 3.287041 3.042138 2.952807 2.304580 2.971083 1.823075 2.156309 2.206144 0.978993 0.000000 3.615289 2.748188 3.650884 4.405930 3.989428 3.621242 4.434989 5.378045 4.926106 4.063406 4.331831 4.030033 3.702804 2.801828 3.969721 3.304105 3.705272 3.567556 0.957958 1.551428 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:2.1914,-1.3284,.1496;1.6774,-1.285,.9671;2.5581,-.4283,.0641;-3.2922,1.6964,.3666;2.6945,1.4403,-.0409;1.7552,1.6682,-.1373;.1281,-1.2281,-1.5094;.3175,-1.5436,-2.394;3.1294,1.8008,-.8146;.9378,-1.3933,-.9597;-2.7566,1.3147,-.3294;-2.7289,.3484,-.1516;-2.2329,-1.3062,.2317;-1.6722,-1.1991,1.0118;-1.5988,-1.513,-.4703;-.0595,1.3241,-.3776;-.0189,.5543,-.9748;-1.0112,1.57,-.3698;.014,-.3156,1.8737;.0095,.3684,1.1733;.1056,.1494,2.7062; 1.6326912 0.9020914 0.7958742 -19.14319 -19.14071 -19.13703 -19.13092 -19.12911 -19.12585 -19.12469 -1.04335 -1.03216 -1.02920 -1.02717 -1.01729 -1.01266 -1.00561 -0.56594 -0.55701 -0.55595 -0.54484 -0.53420 -0.53329 -0.53056 -0.45195 -0.42261 -0.41809 -0.41701 -0.40231 -0.39521 -0.37510 -0.34252 -0.34147 -0.33719 -0.33402 -0.32427 -0.32110 -0.31693 -0.00768 0.02656 0.03094 0.03799 0.07454 0.08293 0.09225 0.10836 0.11125 0.12113 0.13141 0.14494 0.15225 0.16078 0.16869 0.17274 0.17998 0.18472 0.18874 0.19881 0.20732 0.21211 0.21763 0.22003 0.22782 0.23159 0.24433 0.24589 0.25094 0.25795 0.26211 0.27205 0.28455 0.30078 0.31339 0.33966 0.36763 0.39295 0.40295 0.43924 0.45150 0.48253 0.49347 0.50467 0.51530 0.53044 0.53521 0.53885 0.55126 0.56263 0.58246 0.58512 0.59807 0.60535 0.61980 0.66187 0.91138 0.91402 0.94467 0.95391 0.96651 0.97429 0.98441 0.98957 0.99669 1.00464 1.01482 1.03496 1.04203 1.04882 1.05252 1.06057 1.07201 1.09119 1.10308 1.11509 1.15289 1.19221 1.23141 1.24606 1.25589 1.26857 1.27258 1.29043 1.29616 1.31567 1.32390 1.34285 1.38806 1.39414 1.42223 1.42786 1.45006 1.46191 1.48309 1.48702 1.51776 1.53433 1.56439 1.57337 1.58653 1.62331 1.65930 1.66727 1.69248 1.70472 1.72697 1.74889 1.77287 1.78214 1.82401 1.85309 2.01274 2.01639 2.02475 2.03749 2.10422 2.11641 2.18061 2.22829 2.24623 2.26785 2.32586 2.34268 2.39280 2.43183 2.45946 2.49366 2.50466 2.50696 2.61995 2.63148 2.66017 2.66782 2.69869 2.71506 2.74364 2.78308 2.80138 2.82273 3.06011 3.06835 3.09090 3.10208 3.11179 3.11469 3.12285 3.13121 3.14117 3.14588 3.15712 3.17598 3.19989 3.21117 3.28643 3.30207 3.30694 3.31576 3.35148 3.36166 3.37254 3.66875 3.68808 3.69715 3.70959 3.72800 3.74430 3.76852 3.88359 3.88780 3.90392 3.91031 3.93105 3.93778 3.97272 4.98184 4.98744 4.98897 5.00932 5.02056 5.03368 5.08160 5.34720 5.37444 5.37752 5.41412 5.42520 5.44524 5.50207 5.62901 5.64120 5.64516 5.65700 5.66547 5.68332 5.70231 49.85357 49.86615 49.88989 49.89556 49.91629 49.92944 49.97560 1-A. 0.4425 1.6713 0.0119 1.7290 -53.3157 -50.2682 -36.3318 -0.6460 -9.0927 4.7797 -6.6772 -3.6296 10.3068 -0.6460 -9.0927 4.7797 -2.0147 9.2643 3.3865 -0.5125 31.1972 -2.6096 8.1168 -5.4495 -5.4938 -17.1740 -1053.3239 -487.3791 -202.3229 -13.3594 -104.0570 -2.3804 9.9632 -12.0354 40.3826 -270.2662 -215.4993 -112.3690 1.4813 -31.8825 3.3815 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.3155,.974,-.3555;-1.5682,1.5948,-.3788;-2.4253,.7844,.5958;3.7455,-1.3057,.0715;-1.9035,.2908,2.3429;-1.0521,-.161,2.1895;-.9856,-1.1443,-1.2757;-1.5044,-1.8557,-1.6619;-2.3613,-.1991,3.0309;-1.6124,-.4061,-1.0469;2.7863,-1.2701,.0568;2.5131,-.8131,-.7719;1.536,.0509,-1.979;1.295,.8936,-1.561;.6926,-.4333,-2.0074;.3662,-.6596,1.1246;-.0729,-1.0733,.355;1.296,-.9583,1.0647;.3923,1.8617,-.0387;.4607,1.0623,.53;.729,2.5999,.4778; 0.000000 0.971733 0.000000 0.976147 1.530045 0.000000 6.489549 6.070507 6.536189 0.000000 2.813793 3.036442 1.888980 6.294330 0.000000 3.059586 3.153574 2.306373 5.367770 0.975953 0.000000 2.665082 2.940538 3.048776 4.921825 3.999520 3.602651 0.000000 3.220545 3.681912 3.593766 5.555878 4.561213 4.231980 0.961384 0.000000 3.584107 3.933564 2.627028 6.875703 0.960754 1.556747 4.618746 5.049814 0.000000 1.696231 2.109997 2.185514 5.546749 3.472860 3.293641 0.995032 1.578334 4.151140 0.000000 5.588786 5.230671 5.627856 0.959906 5.445825 4.529036 4.002399 4.659054 6.040738 4.616627 0.000000 5.165508 4.755014 5.367563 1.572506 5.516085 4.680418 3.550298 4.244866 6.212794 4.154612 0.985085 0.000000 4.280429 3.818506 4.781181 3.305524 5.528688 4.911181 2.877825 3.602719 6.352240 3.315142 2.730003 1.777114 0.000000 3.807219 3.176058 4.301624 3.675167 5.082677 4.548300 3.071702 3.924881 5.970593 3.225841 3.085967 2.240378 0.971046 0.000000 3.709191 3.446357 4.240388 3.795141 5.117538 4.553290 1.964007 2.639904 5.896279 2.497257 3.056987 2.232695 0.972973 1.524073 0.000000 3.471452 3.329371 3.187103 3.597992 2.745743 1.842365 2.797193 3.562939 3.359399 2.948674 2.714727 2.868729 3.392001 3.238427 3.157149 0.000000 3.118564 3.145342 3.007131 3.835882 3.027095 2.270769 1.870191 2.594105 3.627854 2.186447 2.881431 2.832845 3.049585 3.067657 2.564518 0.977862 0.000000 4.335169 4.099524 4.135849 2.665894 3.664804 2.722962 3.273870 4.010202 4.221166 3.636278 1.825972 2.208140 3.215660 3.213109 3.174591 0.978403 1.546175 0.000000 2.867144 2.007674 3.082573 4.613871 3.662000 3.338009 3.530595 4.477853 4.609984 3.190349 3.943172 3.491416 2.889962 2.017297 3.038641 2.776820 2.997544 3.160161 0.000000 2.915303 2.286045 2.900139 4.075173 3.077569 2.557181 3.197115 4.144920 3.976177 2.990052 3.327545 3.069931 2.911024 2.257547 2.954499 1.824131 2.208144 2.250925 0.983369 0.000000 3.550588 2.649767 3.641394 4.951576 3.967422 3.704691 4.475964 5.423913 4.889077 4.104038 4.403110 4.048960 3.631112 2.718255 3.921564 3.342809 3.761695 3.650651 0.961833 1.561729 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:2.1459,-1.3225,.0986;1.6378,-1.2439,.9231;2.5658,-.4463,.0046;-3.6302,1.6347,.0212;2.6605,1.439,-.0649;1.7316,1.6915,-.2257;.0627,-1.2092,-1.5597;.1854,-1.5632,-2.4451;3.207,2.0314,-.5878;.8969,-1.3868,-1.0473;-2.7797,1.2931,-.2641;-2.7442,.3366,-.0311;-2.1296,-1.2971,.3026;-1.5348,-1.1989,1.0639;-1.5214,-1.4878,-.4325;-.0667,1.3133,-.3577;-.0871,.5647,-.9866;-.9886,1.6404,-.3377;.1086,-.3445,1.863;.0635,.3888,1.2094;.2046,.0612,2.7298; 1.6325756 0.9146139 0.8098395 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 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= 238 RedAO= T EigKep= 2.91D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 1.74081585e-01 6.57556832e-01 4.69532379e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 -0.000590208 -0.001125506 -0.001344918 0.002526969 0.003247161 -0.000323430 -0.000731755 0.000505552 0.002659922 0.004227886 0.000566633 0.000516086 -0.001679487 0.003532118 -0.002749870 0.003993551 -0.002360301 -0.000137141 0.004811080 0.000313154 0.000644651 -0.001809893 -0.002510363 -0.001684983 -0.001948526 -0.002304954 0.002875159 -0.002401238 0.000768996 -0.000263721 -0.001980668 -0.001927086 0.001931173 0.000505915 0.001267506 -0.002584361 0.002500878 -0.001803372 0.000009819 -0.001284415 0.003949125 0.001271599 -0.004011473 -0.001439929 -0.000486474 -0.001101343 0.003031823 0.000200917 -0.000935499 -0.002058750 -0.001692047 0.000351958 -0.001082300 0.001231656 -0.002401845 -0.001241540 -0.005252476 0.000604906 -0.002429809 0.003185672 0.001353205 0.003101842 0.001992768 0.005252476 0.002202873 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.322832987269 -535.322836889272 -0.000003902003 -535.322836917044 -0.000000027772 -535.322836928595 -0.000000011551 -535.322836933249 -0.000000004654 -535.322836933267 -0.000000000018 -535.322836933297 -0.000000000030 -535.322836933 7 5.336045474607e+02 -2.059030432459e+03 5.937455269292e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6399.800S Mon Apr 24 05:42:33 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.624526 0.307133 0.364314 0.268088 -0.626540 0.361285 -0.758530 0.308549 0.266706 0.395090 -0.658628 0.378964 -0.604212 0.314739 0.325737 -0.768405 0.347331 0.435616 -0.668427 0.352604 0.283112 -0.00000 -19.14279 -19.13950 -19.13300 -19.13259 -19.12311 -19.11901 -19.11617 -1.04001 -1.02837 -1.02379 -1.02001 -1.01164 -1.00466 -0.99870 -0.56493 -0.55577 -0.55402 -0.54212 -0.53096 -0.52573 -0.52288 -0.44991 -0.41831 -0.41596 -0.41430 -0.39458 -0.38754 -0.36630 -0.33982 -0.33826 -0.33578 -0.33001 -0.31892 -0.31512 -0.31164 -0.00340 0.02973 0.03221 0.03883 0.07651 0.08692 0.09275 0.11205 0.11529 0.11907 0.13454 0.14445 0.15715 0.16484 0.17551 0.17634 0.18254 0.18570 0.19164 0.20283 0.21242 0.21753 0.21955 0.22911 0.23124 0.23794 0.24309 0.25081 0.25297 0.25453 0.26473 0.26813 0.28207 0.28945 0.31090 0.34429 0.37492 0.38401 0.40747 0.44191 0.46426 0.49249 0.49729 0.50912 0.52403 0.52780 0.53885 0.54193 0.55716 0.56693 0.59053 0.59342 0.59755 0.60188 0.61696 0.64730 0.90704 0.91725 0.95108 0.95452 0.96691 0.97739 0.99112 0.99137 0.99516 1.00589 1.01776 1.03132 1.04654 1.04782 1.05578 1.06149 1.07130 1.09239 1.10042 1.13360 1.16438 1.21044 1.24472 1.24832 1.26082 1.26933 1.29587 1.30325 1.32258 1.32875 1.34458 1.36748 1.37153 1.38396 1.42076 1.43004 1.44245 1.46888 1.47340 1.48492 1.53263 1.53515 1.55954 1.57582 1.59098 1.63075 1.64621 1.68105 1.71527 1.72833 1.74151 1.77466 1.79293 1.80662 1.83610 1.86978 2.01183 2.01549 2.02938 2.03803 2.13689 2.15270 2.19183 2.22020 2.25847 2.28253 2.31089 2.33514 2.38054 2.41451 2.45210 2.47345 2.47695 2.49455 2.60756 2.62453 2.64262 2.66142 2.71136 2.71591 2.75075 2.79243 2.79908 2.84012 3.06052 3.06364 3.07876 3.10436 3.10884 3.11517 3.12326 3.12995 3.13724 3.15825 3.16151 3.17132 3.19347 3.20192 3.29107 3.31287 3.31784 3.32358 3.35353 3.35439 3.37491 3.67119 3.68951 3.69863 3.71813 3.73592 3.74588 3.76706 3.88159 3.89772 3.90588 3.91650 3.93184 3.93794 3.97596 4.95891 4.96902 4.98967 5.00857 5.02909 5.04086 5.07815 5.35287 5.37143 5.38138 5.41548 5.43289 5.45110 5.49884 5.62380 5.63728 5.63974 5.64602 5.66269 5.67001 5.68435 49.85234 49.87498 49.88741 49.89715 49.92170 49.93266 49.97924 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.597207 0.304128 0.344995 0.298042 -0.648963 0.353893 -0.747865 0.312037 0.287447 0.380585 -0.689385 0.374163 -0.602451 0.315391 0.326023 -0.719595 0.342993 0.400978 -0.674453 0.351147 0.288098 -0.00000 5.12278979e-02 8.71499886e-01 -1.18224669e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1302 2.2151 -0.3005 2.2392 -47.8415 -48.3155 -36.8873 0.5261 -5.1309 3.7184 -3.4934 -3.9674 7.4608 0.5261 -5.1309 3.7184 -18.6303 15.9759 5.2584 4.9015 44.2173 -6.5916 6.9012 -8.6907 -9.7411 -11.5624 -880.1416 -470.0941 -199.3671 -20.7054 -61.4905 17.3248 4.8592 -4.0403 40.5134 -233.0452 -227.4571 -114.0358 -9.5171 -20.6299 2.9336 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3228369 3.382E-9 1.861E-5 0.8550386,1.3683447,-2.2233833,6.1284418,0.847012,1.8455962 C01 [X(H14O7)] 0.2061875 -0.3067603 0.7996863 -0.000038460 -0.000013796 -0.000001783 0.000017213 -0.000006727 0.000000248 0.000022648 0.000007547 -0.000016260 -0.000010074 0.000003565 -0.000004580 -0.000005926 -0.000003873 -0.000005401 -0.000001518 0.000001754 0.000029942 -0.000003282 -0.000020360 -0.000006385 0.000004054 0.000011921 -0.000008750 0.000006130 0.000001455 -0.000004010 -0.000004603 0.000031422 0.000005972 -0.000026930 0.000019294 -0.000016486 0.000028615 -0.000003610 0.000005909 -0.000007243 -0.000001098 0.000015323 0.000007105 -0.000015107 -0.000002499 -0.000000853 0.000008846 -0.000011143 0.000010607 -0.000006033 -0.000082405 -0.000017329 -0.000005944 0.000053685 0.000014026 -0.000014995 0.000045692 0.000005783 0.000004092 0.000012399 0.000004603 0.000007084 -0.000004593 -0.000004566 -0.000005435 -0.000004873 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.3155,.974,-.3555;-1.5682,1.5948,-.3788;-2.4253,.7844,.5958;3.7455,-1.3057,.0715;-1.9035,.2908,2.3429;-1.0521,-.161,2.1895;-.9856,-1.1443,-1.2757;-1.5044,-1.8557,-1.6619;-2.3614,-.1991,3.0309;-1.6124,-.4061,-1.0469;2.7863,-1.2701,.0568;2.5131,-.8131,-.7719;1.536,.0509,-1.979;1.295,.8936,-1.561;.6926,-.4333,-2.0074;.3662,-.6596,1.1246;-.0729,-1.0733,.355;1.296,-.9583,1.0647;.3923,1.8617,-.0387;.4607,1.0623,.53;.729,2.5999,.4778; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF12 gas EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.3155,.974,-.3555;-1.5682,1.5948,-.3788;-2.4253,.7844,.5958;3.7455,-1.3057,.0715;-1.9035,.2908,2.3429;-1.0521,-.161,2.1895;-.9856,-1.1443,-1.2757;-1.5044,-1.8557,-1.6619;-2.3613,-.1991,3.0309;-1.6124,-.4061,-1.0469;2.7863,-1.2701,.0568;2.5131,-.8131,-.7719;1.536,.0509,-1.979;1.295,.8936,-1.561;.6926,-.4333,-2.0074;.3662,-.6596,1.1246;-.0729,-1.0733,.355;1.296,-.9583,1.0647;.3923,1.8617,-.0387;.4607,1.0623,.53;.729,2.5999,.4778; Optimization 7H2O-solo/ CONF12 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 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 5.6000000 1.0000000 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/7H2O/7H2O-solo/gas/CONF12/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 3 4 5 5 6 7 7 7 11 11 12 13 13 16 16 16 19 19 2 3 10 5 11 6 9 16 8 10 17 12 18 13 14 15 17 18 20 20 21 0.9717 0.9761 1.6962 1.889 0.9599 0.976 0.9608 1.8424 0.9614 0.995 1.8702 0.9851 1.826 1.7771 0.971 0.973 0.9779 0.9784 1.8241 0.9834 0.9618 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 3 1 3 3 6 5 8 8 10 4 4 12 12 12 14 6 6 6 17 17 18 7 11 20 1 1 1 3 5 5 5 6 7 7 7 11 11 11 13 13 13 16 16 16 16 16 16 17 18 19 3 10 10 5 6 9 9 16 10 17 17 12 18 18 14 15 15 17 18 20 18 20 20 16 16 21 103.5323 101.0284 106.6061 157.0656 102.5094 131.6028 106.9885 152.5867 107.5464 129.9185 94.5129 107.8903 144.4294 99.1378 105.4294 104.7442 103.2529 102.9239 148.1683 88.4434 104.4403 99.5557 102.6539 157.1464 149.4883 106.8034 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A27 A28 A29 A30 A31 A32 1 11 16 1 11 16 10 12 20 10 12 20 7 13 19 7 13 19 14 5 1 14 5 1 -1 -1 -1 -2 -2 -2 168.5724 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 161.9258 168.6636 167.7009 182.7939 193.8187 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2 10 2 2 3 3 1 1 3 9 5 5 5 8 10 4 4 18 18 4 12 6 18 20 6 17 20 6 17 18 1 1 1 1 1 1 3 3 5 5 6 6 6 7 7 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 3 3 7 7 7 7 5 5 6 6 16 16 16 17 17 13 13 13 13 18 18 17 17 17 18 18 18 19 19 19 5 5 8 17 8 17 6 9 16 16 17 18 20 16 16 14 15 14 15 16 16 7 7 7 11 11 11 21 21 21 -50.9227 55.1645 -159.0894 68.1332 95.1772 -37.6001 -18.4595 -145.1321 9.382 150.544 -52.8845 158.385 46.5633 -160.1172 -42.708 -101.495 152.3771 53.627 -52.5009 151.3233 11.8767 79.7175 -116.7039 -10.8765 -167.7145 43.7801 -59.7233 73.4673 176.4265 -77.7791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00024 0.00056 0.00072 0.00111 0.00124 0.00182 0.00277 0.00299 0.00351 0.00676 0.00791 0.00945 0.01033 0.01133 0.01195 0.01315 0.01390 0.01520 0.01576 0.01625 0.01812 0.01854 0.01990 0.02087 0.02348 0.02438 0.02761 0.02867 0.03217 0.04320 0.04736 0.05576 0.07252 0.07568 0.07995 0.08276 0.08426 0.12612 0.13894 0.15426 0.28136 0.41463 0.45441 0.45973 0.46728 0.47836 0.48158 0.48325 0.48536 0.49276 0.49925 0.54001 0.54216 0.54456 0.54685 0.56998 1.15104 Angle between quadratic step and forces= 70.95 degrees. 1 2 3 0.00129078 0.00001188 0.00000000 0.00000632 0.00000223 0.00000223 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 1.83631 1.84465 3.20541 3.56966 1.81396 1.84428 1.81556 3.48157 1.81675 1.88034 3.53415 1.86154 3.45059 3.35826 1.83501 1.83865 1.84789 1.84891 3.44711 1.85830 1.81760 1.80698 1.76328 1.86063 2.74131 1.78913 2.29690 1.86730 2.66314 1.87704 2.26751 1.64956 1.88304 2.52077 1.73028 1.84009 1.82813 1.80210 1.79636 2.58602 1.54363 1.82283 1.73758 1.79165 2.74272 2.60906 1.86407 2.94214 2.82614 2.94374 2.92693 3.19036 3.38277 -0.88877 0.96280 -2.77663 1.18915 1.66116 -0.65625 -0.32218 -2.53303 0.16375 2.62749 -0.92301 2.76434 0.81268 -2.79457 -0.74539 -1.77142 2.65948 0.93597 -0.91631 2.64109 0.20729 1.39133 -2.03687 -0.18983 -2.92717 0.76411 -1.04237 1.28225 3.07922 -1.35750 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00000 -0.00000 -0.00002 -0.00000 -0.00002 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00002 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00003 -0.00063 0.00021 -0.00003 -0.00004 -0.00001 0.00110 -0.00002 0.00009 0.00249 -0.00003 -0.00008 -0.00059 -0.00004 0.00003 -0.00017 -0.00003 0.00035 -0.00003 -0.00002 -0.00023 -0.00078 -0.00020 0.00088 0.00062 -0.00014 -0.00003 -0.00121 -0.00010 0.00206 -0.00008 0.00014 0.00251 0.00147 -0.00093 0.00044 -0.00002 0.00017 -0.00071 -0.00012 0.00040 0.00111 -0.00015 -0.00215 -0.00108 0.00001 0.00061 -0.00048 -0.00008 0.00034 -0.00017 -0.00069 0.00142 0.00040 0.00349 0.00097 0.00393 0.00141 -0.00077 -0.00138 -0.00121 -0.00094 0.00005 0.00021 0.00116 -0.00338 -0.00251 -0.00417 -0.00398 0.00192 0.00211 0.00452 -0.00401 0.00275 0.00231 0.00260 0.00441 0.00462 0.00336 -0.00122 -0.00105 -0.00028 0.00005 -0.00003 -0.00063 0.00022 -0.00003 -0.00004 -0.00001 0.00110 -0.00002 0.00009 0.00249 -0.00003 -0.00008 -0.00059 -0.00004 0.00003 -0.00017 -0.00003 0.00035 -0.00003 -0.00002 -0.00023 -0.00078 -0.00020 0.00088 0.00061 -0.00014 -0.00003 -0.00121 -0.00010 0.00206 -0.00008 0.00013 0.00250 0.00146 -0.00093 0.00044 -0.00002 0.00016 -0.00071 -0.00012 0.00040 0.00111 -0.00015 -0.00215 -0.00108 0.00001 0.00061 -0.00048 -0.00008 0.00034 -0.00017 -0.00069 0.00142 0.00040 0.00349 0.00097 0.00393 0.00141 -0.00077 -0.00138 -0.00121 -0.00094 0.00005 0.00021 0.00116 -0.00338 -0.00251 -0.00416 -0.00397 0.00192 0.00211 0.00453 -0.00401 0.00275 0.00231 0.00260 0.00441 0.00462 0.00336 -0.00122 -0.00105 -0.00028 1.83636 1.84462 3.20478 3.56987 1.81393 1.84424 1.81555 3.48267 1.81674 1.88043 3.53663 1.86152 3.45051 3.35767 1.83497 1.83868 1.84772 1.84889 3.44746 1.85827 1.81758 1.80675 1.76250 1.86043 2.74219 1.78974 2.29676 1.86727 2.66193 1.87694 2.26956 1.64948 1.88317 2.52327 1.73174 1.83917 1.82857 1.80208 1.79652 2.58532 1.54350 1.82323 1.73869 1.79150 2.74058 2.60798 1.86408 2.94275 2.82566 2.94366 2.92727 3.19019 3.38209 -0.88735 0.96321 -2.77314 1.19012 1.66509 -0.65483 -0.32295 -2.53441 0.16254 2.62655 -0.92296 2.76455 0.81385 -2.79795 -0.74791 -1.77559 2.65551 0.93789 -0.91421 2.64562 0.20327 1.39408 -2.03456 -0.18723 -2.92276 0.76873 -1.03901 1.28103 3.07818 -1.35778 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000010 0.005261 0.001292 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.309899e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 396.3768318838 21 21 21 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) -0.0193107477 0.000000 0.971733 0.000000 0.976147 1.530045 0.000000 6.489549 6.070507 6.536189 0.000000 2.813793 3.036442 1.888980 6.294330 0.000000 3.059586 3.153574 2.306373 5.367770 0.975953 0.000000 2.665082 2.940538 3.048776 4.921825 3.999520 3.602651 0.000000 3.220545 3.681912 3.593766 5.555878 4.561213 4.231980 0.961384 0.000000 3.584107 3.933564 2.627028 6.875703 0.960754 1.556747 4.618746 5.049814 0.000000 1.696231 2.109997 2.185514 5.546749 3.472860 3.293641 0.995032 1.578334 4.151140 0.000000 5.588786 5.230671 5.627856 0.959906 5.445825 4.529036 4.002399 4.659054 6.040738 4.616627 0.000000 5.165508 4.755014 5.367563 1.572506 5.516085 4.680418 3.550298 4.244866 6.212794 4.154612 0.985085 0.000000 4.280429 3.818506 4.781181 3.305524 5.528688 4.911181 2.877825 3.602719 6.352240 3.315142 2.730003 1.777114 0.000000 3.807219 3.176058 4.301624 3.675167 5.082677 4.548300 3.071702 3.924881 5.970593 3.225841 3.085967 2.240378 0.971046 0.000000 3.709191 3.446357 4.240388 3.795141 5.117538 4.553290 1.964007 2.639904 5.896279 2.497257 3.056987 2.232695 0.972973 1.524073 0.000000 3.471452 3.329371 3.187103 3.597992 2.745743 1.842365 2.797193 3.562939 3.359399 2.948674 2.714727 2.868729 3.392001 3.238427 3.157149 0.000000 3.118564 3.145342 3.007131 3.835882 3.027095 2.270769 1.870191 2.594105 3.627854 2.186447 2.881431 2.832845 3.049585 3.067657 2.564518 0.977862 0.000000 4.335169 4.099524 4.135849 2.665894 3.664804 2.722962 3.273870 4.010202 4.221166 3.636278 1.825972 2.208140 3.215660 3.213109 3.174591 0.978403 1.546175 0.000000 2.867144 2.007674 3.082573 4.613871 3.662000 3.338009 3.530595 4.477853 4.609984 3.190349 3.943172 3.491416 2.889962 2.017297 3.038641 2.776820 2.997544 3.160161 0.000000 2.915303 2.286045 2.900139 4.075173 3.077569 2.557181 3.197115 4.144920 3.976177 2.990052 3.327545 3.069931 2.911024 2.257547 2.954499 1.824131 2.208144 2.250925 0.983369 0.000000 3.550588 2.649767 3.641394 4.951576 3.967422 3.704691 4.475964 5.423913 4.889077 4.104038 4.403110 4.048960 3.631112 2.718255 3.921564 3.342809 3.761695 3.650651 0.961833 1.561729 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:2.1459,-1.3225,.0986;1.6378,-1.2439,.9231;2.5658,-.4463,.0046;-3.6302,1.6347,.0212;2.6605,1.439,-.0649;1.7316,1.6915,-.2257;.0627,-1.2092,-1.5597;.1854,-1.5632,-2.4451;3.207,2.0314,-.5878;.8969,-1.3868,-1.0473;-2.7797,1.2931,-.2641;-2.7442,.3366,-.0311;-2.1296,-1.2971,.3026;-1.5348,-1.1989,1.0639;-1.5214,-1.4878,-.4325;-.0667,1.3133,-.3577;-.0871,.5647,-.9866;-.9886,1.6404,-.3377;.1086,-.3445,1.863;.0635,.3888,1.2094;.2046,.0612,2.7298; 1.6325756 0.9146139 0.8098395 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= 238 RedAO= T EigKep= 2.91D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.322836933302 -535.322836933 1 5.336045416966e+02 -2.059030427205e+03 5.937455274394e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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. 6392 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068049. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 3.05D+01 1.23D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.08D-14 1.52D-09 XBig12= 1.66D+00 2.15D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.59D-02 1.97D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 4.23D-05 8.27D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 5.89D-08 2.24D-05. 37 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 3.97D-11 5.33D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 2.60D-14 2.46D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 355 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 60.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 65.641 -0.224 59.174 0.259 0.641 57.954 73.105 -0.650 69.466 -0.290 0.908 71.053 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1724.400S Mon Apr 24 05:46:11 2023 -19.14279 -19.13950 -19.13300 -19.13259 -19.12311 -19.11901 -19.11617 -1.04001 -1.02837 -1.02379 -1.02001 -1.01164 -1.00466 -0.99870 -0.56493 -0.55577 -0.55402 -0.54212 -0.53096 -0.52573 -0.52288 -0.44991 -0.41831 -0.41596 -0.41430 -0.39458 -0.38754 -0.36630 -0.33982 -0.33826 -0.33578 -0.33001 -0.31892 -0.31512 -0.31164 -0.00340 0.02973 0.03221 0.03883 0.07651 0.08692 0.09275 0.11205 0.11529 0.11907 0.13454 0.14445 0.15715 0.16484 0.17551 0.17634 0.18254 0.18570 0.19164 0.20283 0.21242 0.21753 0.21955 0.22911 0.23124 0.23794 0.24309 0.25081 0.25297 0.25453 0.26473 0.26813 0.28207 0.28945 0.31090 0.34429 0.37492 0.38401 0.40747 0.44191 0.46426 0.49249 0.49729 0.50912 0.52403 0.52780 0.53885 0.54193 0.55716 0.56693 0.59053 0.59342 0.59755 0.60188 0.61696 0.64730 0.90704 0.91725 0.95108 0.95452 0.96691 0.97739 0.99112 0.99137 0.99516 1.00589 1.01776 1.03132 1.04654 1.04782 1.05578 1.06149 1.07130 1.09240 1.10042 1.13360 1.16438 1.21044 1.24472 1.24832 1.26082 1.26933 1.29587 1.30325 1.32258 1.32875 1.34458 1.36748 1.37153 1.38396 1.42076 1.43004 1.44245 1.46888 1.47340 1.48492 1.53263 1.53515 1.55954 1.57582 1.59098 1.63075 1.64621 1.68105 1.71527 1.72833 1.74151 1.77466 1.79293 1.80662 1.83610 1.86978 2.01183 2.01549 2.02938 2.03803 2.13689 2.15270 2.19183 2.22020 2.25847 2.28253 2.31089 2.33514 2.38054 2.41451 2.45210 2.47345 2.47695 2.49455 2.60756 2.62453 2.64262 2.66142 2.71136 2.71591 2.75075 2.79243 2.79908 2.84012 3.06052 3.06364 3.07876 3.10436 3.10884 3.11517 3.12326 3.12995 3.13724 3.15825 3.16151 3.17132 3.19347 3.20192 3.29107 3.31287 3.31784 3.32358 3.35353 3.35439 3.37491 3.67119 3.68951 3.69863 3.71813 3.73592 3.74588 3.76706 3.88159 3.89772 3.90588 3.91650 3.93184 3.93794 3.97596 4.95891 4.96902 4.98967 5.00857 5.02909 5.04086 5.07815 5.35287 5.37143 5.38138 5.41548 5.43289 5.45110 5.49884 5.62380 5.63728 5.63974 5.64602 5.66269 5.67001 5.68435 49.85234 49.87498 49.88741 49.89715 49.92170 49.93266 49.97924 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.597207 0.304128 0.344995 0.298042 -0.648963 0.353893 -0.747865 0.312037 0.287447 0.380585 -0.689385 0.374164 -0.602451 0.315391 0.326023 -0.719595 0.342993 0.400978 -0.674453 0.351147 0.288098 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 O O O O O O O 0.051916 -0.007623 -0.055243 -0.017180 0.038963 0.024375 -0.035208 -0.00000 5.12277983e-02 8.71499822e-01 -1.18224368e-01 6.56414889e+01 -2.23573716e-01 5.91742965e+01 2.59185521e-01 6.40533680e-01 5.79541841e+01 -3.9503 -1.7380 0.0004 0.0007 0.0008 5.2895 56.9699 59.3968 70.2177 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 56.9693 59.3966 70.2173 88.0274 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0.465957e+00 -0.331654 -0.763663 21 0.415481e+00 -0.381449 -0.878319 22 0.384421e+00 -0.415193 -0.956017 23 0.358749e+00 -0.445210 -1.025133 24 0.325651e+00 -0.487248 -1.121929 25 0.294233e+00 -0.531309 -1.223384 26 0.274243e+00 -0.561864 -1.293741 27 0.271001e+00 -0.567028 -1.305631 0.738004e+06 5.868059 13.511705 1 0.416036e+01 0.619131 1.425601 2 0.401268e+01 0.603435 1.389460 3 0.347937e+01 0.541501 1.246852 4 0.288939e+01 0.460806 1.061044 5 0.248241e+01 0.394873 0.909229 6 0.225067e+01 0.352312 0.811229 7 0.196250e+01 0.292810 0.674220 8 0.185295e+01 0.267863 0.616778 9 0.178226e+01 0.250971 0.577883 10 0.169334e+01 0.228744 0.526704 11 0.161618e+01 0.208489 0.480064 12 0.158070e+01 0.198849 0.457868 13 0.153110e+01 0.185005 0.425989 14 0.149109e+01 0.173505 0.399510 15 0.142646e+01 0.154260 0.355196 16 0.136296e+01 0.134484 0.309662 17 0.133897e+01 0.126772 0.291904 18 0.129119e+01 0.110990 0.255563 19 0.126966e+01 0.103688 0.238750 20 0.118346e+01 0.073153 0.168441 21 0.115010e+01 0.060734 0.139845 22 0.113070e+01 0.053347 0.122835 23 0.111539e+01 0.047425 0.109201 24 0.109670e+01 0.040087 0.092304 25 0.108015e+01 0.033484 0.077099 26 0.107027e+01 0.029494 0.067912 27 0.106872e+01 0.028864 0.066461 0.100000e+01 0.000000 0.000000 0.556406e+08 7.745392 17.834424 0.789247e+06 5.897213 13.578835 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1302 2.2151 -0.3005 2.2392 -47.8415 -48.3156 -36.8873 0.5261 -5.1309 3.7184 -3.4934 -3.9674 7.4608 0.5261 -5.1309 3.7184 -18.6303 15.9759 5.2584 4.9015 44.2173 -6.5916 6.9012 -8.6907 -9.7411 -11.5624 -880.1417 -470.0941 -199.3672 -20.7054 -61.4905 17.3248 4.8592 -4.0403 40.5134 -233.0452 -227.4572 -114.0358 -9.5171 -20.6299 2.9336 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3228369 1.811E-9 1.861E-5 0.1765445 0.193439 -535.129398 -535.1284538 -535.1887099 0.8550376,1.3683454,-2.223383,6.1284409,0.8470107,1.8455973 C01 [X(H14O7)] 0.2061877 -0.3067601 0.7996863 -0.768825 0.1350696 0.0816385 0.1440352 -0.8059626 -0.0230723 0.0924587 -0.0208169 -0.7286264 0.5216359 0.0227208 0.0229889 0.035586 0.3283221 -0.0208633 0.0021204 -0.0446264 0.2552066 0.3293513 -0.0332607 -0.0169769 -0.0391829 0.2927917 -0.13429 -0.0035329 -0.099328 0.6007894 0.1775527 -0.0017871 0.0190186 -0.048038 0.3508868 0.0306126 0.0871122 0.0161942 0.2825616 -0.7555326 0.0256949 0.0815015 0.0554662 -0.5125657 -0.147072 0.0554967 -0.0888406 -0.7903467 0.5868562 -0.0783367 -0.2078868 -0.0864483 0.2705354 0.1200995 -0.1953562 0.0846079 0.4069911 -0.7116605 0.1616426 0.0909696 0.1015062 -0.8190977 -0.1201308 0.0569021 -0.0930018 -0.8042093 0.206857 -0.0599219 -0.0413353 -0.0037119 0.283049 -0.0128336 -0.0181299 -0.0243783 0.3125961 0.3053171 0.014958 -0.0100406 -0.0200042 0.2485959 0.112881 0.024335 0.0741151 0.2631307 0.3781775 -0.2750438 -0.1403476 -0.2918332 0.7264225 0.2412657 -0.1323524 0.2188877 0.4060874 -0.7440074 0.1512599 -0.083254 0.2177169 -0.7493795 0.0314584 -0.1429518 0.0515379 -0.7609687 0.4494398 -0.1727131 0.2336331 -0.2002246 0.42884 -0.1603611 0.2601164 -0.1799713 0.5388637 -0.6972321 0.0134634 -0.0743938 0.0040612 -0.6901893 0.0761236 -0.0634396 0.0808695 -0.8075795 0.2665365 -0.0006694 -0.0515712 -0.0458034 0.3826508 0.0763658 -0.0890358 0.0667137 0.4258267 0.4754165 0.0966006 -0.0572004 0.1548391 0.3147598 -0.0256504 -0.0374572 -0.0112189 0.3386601 -0.9789572 0.0512923 0.0795698 0.03845 -0.7965014 0.0577263 0.0073029 0.0837304 -0.7608281 0.4037892 0.059557 0.1960329 0.0520208 0.2837726 0.0283227 0.1756415 0.031142 0.5288818 0.7015017 -0.1100007 -0.1434088 -0.0826476 0.3039155 -0.0149435 -0.0921901 -0.0216107 0.3305348 -0.7545713 0.0228003 0.1170664 0.0206237 -0.8589669 0.0628582 0.1135799 0.112143 -0.535345 0.3049322 -0.001238 -0.0541732 0.0022447 0.7208582 -0.1659869 -0.0454275 -0.163876 0.2825722 0.3034224 -0.0220881 -0.0418309 -0.0086559 0.297263 -0.0125096 -0.0551924 -0.0722725 0.2152015 64.2061735|-1.9666003|58.4062888|-1.9094|1.1102181|60.1575073 -0.000038492 -0.000013789 -0.000001806 0.000017241 -0.000006713 0.000000246 0.000022648 0.000007538 -0.000016230 -0.000010069 0.000003563 -0.000004581 -0.000005922 -0.000003905 -0.000005393 -0.000001552 0.000001768 0.000029965 -0.000003317 -0.000020359 -0.000006385 0.000004069 0.000011949 -0.000008738 0.000006154 0.000001473 -0.000004038 -0.000004583 0.000031380 0.000005953 -0.000026930 0.000019290 -0.000016483 0.000028612 -0.000003605 0.000005903 -0.000007251 -0.000001099 0.000015330 0.000007107 -0.000015112 -0.000002505 -0.000000843 0.000008852 -0.000011146 0.000010625 -0.000006040 -0.000082409 -0.000017327 -0.000005946 0.000053687 0.000014011 -0.000014991 0.000045695 0.000005788 0.000004097 0.000012417 0.000004604 0.000007108 -0.000004598 -0.000004574 -0.000005458 -0.000004885 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.3155,.974,-.3555;-1.5682,1.5948,-.3788;-2.4253,.7844,.5958;3.7455,-1.3057,.0715;-1.9035,.2908,2.3429;-1.0521,-.161,2.1895;-.9856,-1.1443,-1.2757;-1.5044,-1.8557,-1.6619;-2.3614,-.1991,3.0309;-1.6124,-.4061,-1.0469;2.7863,-1.2701,.0568;2.5131,-.8131,-.7719;1.536,.0509,-1.979;1.295,.8936,-1.561;.6926,-.4333,-2.0074;.3662,-.6596,1.1246;-.0729,-1.0733,.355;1.296,-.9583,1.0647;.3923,1.8617,-.0387;.4607,1.0623,.53;.729,2.5999,.4778; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.3155,.974,-.3555;-1.5682,1.5948,-.3788;-2.4253,.7844,.5958;3.7455,-1.3057,.0715;-1.9035,.2908,2.3429;-1.0521,-.161,2.1895;-.9856,-1.1443,-1.2757;-1.5044,-1.8557,-1.6619;-2.3613,-.1991,3.0309;-1.6124,-.4061,-1.0469;2.7863,-1.2701,.0568;2.5131,-.8131,-.7719;1.536,.0509,-1.979;1.295,.8936,-1.561;.6926,-.4333,-2.0074;.3662,-.6596,1.1246;-.0729,-1.0733,.355;1.296,-.9583,1.0647;.3923,1.8617,-.0387;.4607,1.0623,.53;.729,2.5999,.4778; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-solo/ CONF12 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 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 5.6000000 1.0000000 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 245 A 238 A 238 364 245 35 35 396.3768318838 21 21 21 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) -0.0193107477 0.000000 0.971733 0.000000 0.976147 1.530045 0.000000 6.489549 6.070507 6.536189 0.000000 2.813793 3.036442 1.888980 6.294330 0.000000 3.059586 3.153574 2.306373 5.367770 0.975953 0.000000 2.665082 2.940538 3.048776 4.921825 3.999520 3.602651 0.000000 3.220545 3.681912 3.593766 5.555878 4.561213 4.231980 0.961384 0.000000 3.584107 3.933564 2.627028 6.875703 0.960754 1.556747 4.618746 5.049814 0.000000 1.696231 2.109997 2.185514 5.546749 3.472860 3.293641 0.995032 1.578334 4.151140 0.000000 5.588786 5.230671 5.627856 0.959906 5.445825 4.529036 4.002399 4.659054 6.040738 4.616627 0.000000 5.165508 4.755014 5.367563 1.572506 5.516085 4.680418 3.550298 4.244866 6.212794 4.154612 0.985085 0.000000 4.280429 3.818506 4.781181 3.305524 5.528688 4.911181 2.877825 3.602719 6.352240 3.315142 2.730003 1.777114 0.000000 3.807219 3.176058 4.301624 3.675167 5.082677 4.548300 3.071702 3.924881 5.970593 3.225841 3.085967 2.240378 0.971046 0.000000 3.709191 3.446357 4.240388 3.795141 5.117538 4.553290 1.964007 2.639904 5.896279 2.497257 3.056987 2.232695 0.972973 1.524073 0.000000 3.471452 3.329371 3.187103 3.597992 2.745743 1.842365 2.797193 3.562939 3.359399 2.948674 2.714727 2.868729 3.392001 3.238427 3.157149 0.000000 3.118564 3.145342 3.007131 3.835882 3.027095 2.270769 1.870191 2.594105 3.627854 2.186447 2.881431 2.832845 3.049585 3.067657 2.564518 0.977862 0.000000 4.335169 4.099524 4.135849 2.665894 3.664804 2.722962 3.273870 4.010202 4.221166 3.636278 1.825972 2.208140 3.215660 3.213109 3.174591 0.978403 1.546175 0.000000 2.867144 2.007674 3.082573 4.613871 3.662000 3.338009 3.530595 4.477853 4.609984 3.190349 3.943172 3.491416 2.889962 2.017297 3.038641 2.776820 2.997544 3.160161 0.000000 2.915303 2.286045 2.900139 4.075173 3.077569 2.557181 3.197115 4.144920 3.976177 2.990052 3.327545 3.069931 2.911024 2.257547 2.954499 1.824131 2.208144 2.250925 0.983369 0.000000 3.550588 2.649767 3.641394 4.951576 3.967422 3.704691 4.475964 5.423913 4.889077 4.104038 4.403110 4.048960 3.631112 2.718255 3.921564 3.342809 3.761695 3.650651 0.961833 1.561729 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:2.1459,-1.3225,.0986;1.6378,-1.2439,.9231;2.5658,-.4463,.0046;-3.6302,1.6347,.0212;2.6605,1.439,-.0649;1.7316,1.6915,-.2257;.0627,-1.2092,-1.5597;.1854,-1.5632,-2.4451;3.207,2.0314,-.5878;.8969,-1.3868,-1.0473;-2.7797,1.2931,-.2641;-2.7442,.3366,-.0311;-2.1296,-1.2971,.3026;-1.5348,-1.1989,1.0639;-1.5214,-1.4878,-.4325;-.0667,1.3133,-.3577;-.0871,.5647,-.9866;-.9886,1.6404,-.3377;.1086,-.3445,1.863;.0635,.3888,1.2094;.2046,.0612,2.7298; 1.6325756 0.9146139 0.8098395 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= 238 RedAO= T EigKep= 2.91D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.322836933292 -535.322836933 1 5.336045504215e+02 -2.059030429911e+03 5.937455214205e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT33.500S Mon Apr 24 05:46:15 2023 -19.14279 -19.13950 -19.13300 -19.13259 -19.12310 -19.11901 -19.11617 -1.04001 -1.02837 -1.02379 -1.02001 -1.01164 -1.00466 -0.99870 -0.56493 -0.55577 -0.55402 -0.54212 -0.53096 -0.52573 -0.52288 -0.44991 -0.41831 -0.41596 -0.41430 -0.39458 -0.38754 -0.36630 -0.33982 -0.33826 -0.33578 -0.33001 -0.31892 -0.31512 -0.31164 -0.00340 0.02973 0.03221 0.03883 0.07651 0.08692 0.09275 0.11205 0.11529 0.11907 0.13454 0.14445 0.15715 0.16484 0.17551 0.17634 0.18254 0.18570 0.19164 0.20283 0.21242 0.21753 0.21955 0.22911 0.23124 0.23794 0.24309 0.25081 0.25297 0.25453 0.26473 0.26813 0.28207 0.28945 0.31090 0.34429 0.37492 0.38401 0.40747 0.44191 0.46426 0.49249 0.49729 0.50912 0.52403 0.52780 0.53885 0.54193 0.55716 0.56693 0.59053 0.59342 0.59755 0.60188 0.61696 0.64730 0.90704 0.91725 0.95108 0.95452 0.96691 0.97739 0.99112 0.99137 0.99516 1.00589 1.01776 1.03132 1.04654 1.04782 1.05578 1.06149 1.07130 1.09239 1.10042 1.13360 1.16438 1.21044 1.24472 1.24832 1.26082 1.26933 1.29587 1.30325 1.32258 1.32875 1.34458 1.36748 1.37153 1.38396 1.42076 1.43004 1.44245 1.46888 1.47340 1.48492 1.53263 1.53515 1.55954 1.57582 1.59098 1.63075 1.64621 1.68105 1.71527 1.72833 1.74151 1.77466 1.79293 1.80662 1.83610 1.86978 2.01183 2.01549 2.02938 2.03803 2.13689 2.15270 2.19183 2.22020 2.25847 2.28253 2.31089 2.33514 2.38054 2.41451 2.45210 2.47345 2.47695 2.49455 2.60756 2.62453 2.64262 2.66142 2.71136 2.71591 2.75075 2.79243 2.79908 2.84012 3.06052 3.06364 3.07876 3.10436 3.10884 3.11517 3.12326 3.12995 3.13724 3.15825 3.16151 3.17132 3.19347 3.20192 3.29107 3.31287 3.31784 3.32358 3.35353 3.35439 3.37491 3.67119 3.68951 3.69863 3.71813 3.73592 3.74588 3.76706 3.88159 3.89772 3.90588 3.91650 3.93184 3.93794 3.97596 4.95891 4.96902 4.98967 5.00857 5.02909 5.04086 5.07815 5.35287 5.37143 5.38138 5.41548 5.43289 5.45110 5.49884 5.62380 5.63728 5.63974 5.64602 5.66269 5.67001 5.68435 49.85234 49.87498 49.88741 49.89715 49.92170 49.93266 49.97924 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.597207 0.304128 0.344995 0.298042 -0.648963 0.353893 -0.747865 0.312037 0.287447 0.380585 -0.689385 0.374163 -0.602451 0.315391 0.326023 -0.719595 0.342993 0.400978 -0.674453 0.351147 0.288098 -0.00000 0.1302 2.2151 -0.3005 2.2392 -47.8415 -48.3155 -36.8873 0.5261 -5.1309 3.7184 -3.4934 -3.9674 7.4608 0.5261 -5.1309 3.7184 -18.6303 15.9759 5.2584 4.9015 44.2173 -6.5916 6.9012 -8.6907 -9.7411 -11.5624 -880.1416 -470.0941 -199.3671 -20.7053 -61.4905 17.3248 4.8592 -4.0403 40.5134 -233.0451 -227.4571 -114.0358 -9.5171 -20.6299 2.9336 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF12 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3228369 RMSD=2.873e-09 Dipole=0.2061874,-0.3067605,0.7996865 Quadrupole=0.8550392,1.3683438,-2.2233831,6.1284424,0.8470129,1.8455958 PG=C01 [X(H14O7)] 0 -2.3154610813 0.9740291579 -0.3554700462 0 -1.5682332793 1.5948144799 -0.3787520065 0 -2.425316459 0.7843954555 0.5957570933 0 3.745458289 -1.30569942 0.0715379302 0 -1.9035154938 0.2908048251 2.3428513347 0 -1.0521274294 -0.1609734873 2.1894906238 0 -0.9856298601 -1.1443045608 -1.2757267232 0 -1.5043547977 -1.8556878181 -1.6618837259 0 -2.3613502636 -0.1991445226 3.0308818367 0 -1.6123702809 -0.4061209011 -1.0468812021 0 2.786323017 -1.2701484819 0.0568403622 0 2.5131054563 -0.8131376166 -0.7719458049 0 1.5360415371 0.0508843778 -1.9789856059 0 1.2949602511 0.8935577913 -1.5609991988 0 0.6925990277 -0.4333378878 -2.0074363123 0 0.366248668 -0.6595829791 1.1246394789 0 -0.0728634157 -1.0732529794 0.3550474587 0 1.2959964176 -0.9583395763 1.0647477975 0 0.3923465649 1.8616821941 -0.0386620294 0 0.4607262812 1.062300186 0.5299571117 0 0.7289935876 2.5999329159 0.4778420321 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.3155,.974,-.3555;-1.5682,1.5948,-.3788;-2.4253,.7844,.5958;3.7455,-1.3057,.0715;-1.9035,.2908,2.3429;-1.0521,-.161,2.1895;-.9856,-1.1443,-1.2757;-1.5044,-1.8557,-1.6619;-2.3613,-.1991,3.0309;-1.6124,-.4061,-1.0469;2.7863,-1.2701,.0568;2.5131,-.8131,-.7719;1.536,.0509,-1.979;1.295,.8936,-1.561;.6926,-.4333,-2.0074;.3662,-.6596,1.1246;-.0729,-1.0733,.355;1.296,-.9583,1.0647;.3923,1.8617,-.0387;.4607,1.0623,.53;.729,2.5999,.4778; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 7H2O-solo/ CONF12 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 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 5.6000000 1.0000000 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 245 A 238 A 238 364 245 35 35 396.3768318838 21 21 21 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) -0.0193107477 0.000000 0.971733 0.000000 0.976147 1.530045 0.000000 6.489549 6.070507 6.536189 0.000000 2.813793 3.036442 1.888980 6.294330 0.000000 3.059586 3.153574 2.306373 5.367770 0.975953 0.000000 2.665082 2.940538 3.048776 4.921825 3.999520 3.602651 0.000000 3.220545 3.681912 3.593766 5.555878 4.561213 4.231980 0.961384 0.000000 3.584107 3.933564 2.627028 6.875703 0.960754 1.556747 4.618746 5.049814 0.000000 1.696231 2.109997 2.185514 5.546749 3.472860 3.293641 0.995032 1.578334 4.151140 0.000000 5.588786 5.230671 5.627856 0.959906 5.445825 4.529036 4.002399 4.659054 6.040738 4.616627 0.000000 5.165508 4.755014 5.367563 1.572506 5.516085 4.680418 3.550298 4.244866 6.212794 4.154612 0.985085 0.000000 4.280429 3.818506 4.781181 3.305524 5.528688 4.911181 2.877825 3.602719 6.352240 3.315142 2.730003 1.777114 0.000000 3.807219 3.176058 4.301624 3.675167 5.082677 4.548300 3.071702 3.924881 5.970593 3.225841 3.085967 2.240378 0.971046 0.000000 3.709191 3.446357 4.240388 3.795141 5.117538 4.553290 1.964007 2.639904 5.896279 2.497257 3.056987 2.232695 0.972973 1.524073 0.000000 3.471452 3.329371 3.187103 3.597992 2.745743 1.842365 2.797193 3.562939 3.359399 2.948674 2.714727 2.868729 3.392001 3.238427 3.157149 0.000000 3.118564 3.145342 3.007131 3.835882 3.027095 2.270769 1.870191 2.594105 3.627854 2.186447 2.881431 2.832845 3.049585 3.067657 2.564518 0.977862 0.000000 4.335169 4.099524 4.135849 2.665894 3.664804 2.722962 3.273870 4.010202 4.221166 3.636278 1.825972 2.208140 3.215660 3.213109 3.174591 0.978403 1.546175 0.000000 2.867144 2.007674 3.082573 4.613871 3.662000 3.338009 3.530595 4.477853 4.609984 3.190349 3.943172 3.491416 2.889962 2.017297 3.038641 2.776820 2.997544 3.160161 0.000000 2.915303 2.286045 2.900139 4.075173 3.077569 2.557181 3.197115 4.144920 3.976177 2.990052 3.327545 3.069931 2.911024 2.257547 2.954499 1.824131 2.208144 2.250925 0.983369 0.000000 3.550588 2.649767 3.641394 4.951576 3.967422 3.704691 4.475964 5.423913 4.889077 4.104038 4.403110 4.048960 3.631112 2.718255 3.921564 3.342809 3.761695 3.650651 0.961833 1.561729 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:2.1459,-1.3225,.0986;1.6378,-1.2439,.9231;2.5658,-.4463,.0046;-3.6302,1.6347,.0212;2.6605,1.439,-.0649;1.7316,1.6915,-.2257;.0627,-1.2092,-1.5597;.1854,-1.5632,-2.4451;3.207,2.0314,-.5878;.8969,-1.3868,-1.0473;-2.7797,1.2931,-.2641;-2.7442,.3366,-.0311;-2.1296,-1.2971,.3026;-1.5348,-1.1989,1.0639;-1.5214,-1.4878,-.4325;-.0667,1.3133,-.3577;-.0871,.5647,-.9866;-.9886,1.6404,-.3377;.1086,-.3445,1.863;.0635,.3888,1.2094;.2046,.0612,2.7298; 1.6325756 0.9146139 0.8098395 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= 238 RedAO= T EigKep= 2.91D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.322836933292 -535.322836933 1 5.336045504215e+02 -2.059030429911e+03 5.937455214205e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.5476 164.27 0.0365 0.000 35 36 0.69126 -535.045466902 2 Singlet-A 7.6173 162.77 0.0584 0.000 34 36 0.68750 3 Singlet-A 7.7236 160.53 0.0496 0.000 33 36 0.66022 33 38 -0.12582 33 39 -0.16594 4 Singlet-A 7.9233 156.48 0.0569 0.000 32 36 0.63872 32 38 0.20219 34 38 -0.12048 5 Singlet-A 8.0266 154.47 0.0286 0.000 29 36 -0.25613 30 36 -0.30283 30 37 0.11491 31 36 0.51799 35 37 0.10346 6 Singlet-A 8.1176 152.73 0.0596 0.000 29 36 -0.13611 29 37 -0.12384 30 36 0.58119 30 37 0.10475 31 36 0.27246 7 Singlet-A 8.1551 152.03 0.0288 0.000 29 36 0.57228 30 37 -0.10738 31 36 0.32530 33 38 0.11433 33 39 0.12511 8 Singlet-A 8.4522 146.69 0.0110 0.000 29 36 -0.11820 31 36 -0.11517 33 36 0.22704 33 37 0.13987 33 38 0.29960 33 39 0.43552 35 37 -0.16070 35 38 -0.15166 35 39 -0.19633 9 Singlet-A 8.4975 145.91 0.0025 0.000 29 36 0.10560 35 37 0.63632 35 38 -0.18135 10 Singlet-A 8.5613 144.82 0.0039 0.000 32 36 0.19520 32 38 -0.23533 32 39 0.10388 34 37 0.45927 34 38 0.29309 34 39 -0.14516 35 38 0.18710 11 Singlet-A 8.5796 144.51 0.0125 0.000 32 36 -0.14049 32 37 0.12399 34 37 0.47821 34 38 -0.41786 35 37 -0.12768 12 Singlet-A 8.6657 143.07 0.0314 0.000 33 38 0.14283 33 39 0.17526 34 38 -0.16862 34 39 -0.13353 35 38 0.47260 35 39 0.35897 13 Singlet-A 8.7777 141.25 0.0032 0.000 28 36 0.18123 32 37 -0.10893 32 38 -0.30663 32 39 0.11805 33 39 0.10931 35 38 -0.32225 35 39 0.40100 14 Singlet-A 8.8303 140.41 0.0009 0.000 33 37 0.64145 33 38 -0.20199 15 Singlet-A 8.8499 140.10 0.0022 0.000 32 37 0.15990 32 38 0.33888 32 39 -0.14529 33 38 0.10407 34 37 0.12829 34 38 0.36167 34 39 -0.14014 35 38 -0.16086 35 39 0.29928 16 Singlet-A 8.9057 139.22 0.0097 0.000 28 36 0.16339 29 37 0.28501 29 38 -0.12332 30 36 0.19405 30 37 -0.21357 30 38 0.12640 30 39 -0.15814 31 37 -0.28378 31 38 0.10246 32 37 -0.18989 34 38 -0.10791 34 39 -0.25181 17 Singlet-A 8.9530 138.48 0.0155 0.000 28 36 0.53350 29 37 -0.11822 31 38 -0.12514 32 37 0.21301 33 38 -0.18738 33 39 0.12234 34 39 -0.10387 35 39 -0.18551 18 Singlet-A 8.9884 137.94 0.0070 0.000 29 36 -0.12165 30 37 -0.33054 30 38 0.13038 31 38 -0.10116 33 38 -0.28293 33 39 0.24498 34 39 0.36336 35 38 0.10251 19 Singlet-A 9.0081 137.64 0.0133 0.000 28 36 0.25749 29 36 -0.10611 29 37 -0.10669 30 37 -0.27595 31 38 0.12793 33 37 0.12069 33 38 0.37726 33 39 -0.27380 34 39 0.21785 20 Singlet-A 9.0349 137.23 0.0032 0.000 28 36 0.18562 29 37 0.17566 29 39 -0.11792 30 37 0.29265 31 37 -0.29107 34 38 0.11575 34 39 0.38954 35 39 0.12338 PT1576.100S Mon Apr 24 05:49:34 2023 -19.14279 -19.13950 -19.13300 -19.13259 -19.12310 -19.11901 -19.11617 -1.04001 -1.02837 -1.02379 -1.02001 -1.01164 -1.00466 -0.99870 -0.56493 -0.55577 -0.55402 -0.54212 -0.53096 -0.52573 -0.52288 -0.44991 -0.41831 -0.41596 -0.41430 -0.39458 -0.38754 -0.36630 -0.33982 -0.33826 -0.33578 -0.33001 -0.31892 -0.31512 -0.31164 -0.00340 0.02973 0.03221 0.03883 0.07651 0.08692 0.09275 0.11205 0.11529 0.11907 0.13454 0.14445 0.15715 0.16484 0.17551 0.17634 0.18254 0.18570 0.19164 0.20283 0.21242 0.21753 0.21955 0.22911 0.23124 0.23794 0.24309 0.25081 0.25297 0.25453 0.26473 0.26813 0.28207 0.28945 0.31090 0.34429 0.37492 0.38401 0.40747 0.44191 0.46426 0.49249 0.49729 0.50912 0.52403 0.52780 0.53885 0.54193 0.55716 0.56693 0.59053 0.59342 0.59755 0.60188 0.61696 0.64730 0.90704 0.91725 0.95108 0.95452 0.96691 0.97739 0.99112 0.99137 0.99516 1.00589 1.01776 1.03132 1.04654 1.04782 1.05578 1.06149 1.07130 1.09239 1.10042 1.13360 1.16438 1.21044 1.24472 1.24832 1.26082 1.26933 1.29587 1.30325 1.32258 1.32875 1.34458 1.36748 1.37153 1.38396 1.42076 1.43004 1.44245 1.46888 1.47340 1.48492 1.53263 1.53515 1.55954 1.57582 1.59098 1.63075 1.64621 1.68105 1.71527 1.72833 1.74151 1.77466 1.79293 1.80662 1.83610 1.86978 2.01183 2.01549 2.02938 2.03803 2.13689 2.15270 2.19183 2.22020 2.25847 2.28253 2.31089 2.33514 2.38054 2.41451 2.45210 2.47345 2.47695 2.49455 2.60756 2.62453 2.64262 2.66142 2.71136 2.71591 2.75075 2.79243 2.79908 2.84012 3.06052 3.06364 3.07876 3.10436 3.10884 3.11517 3.12326 3.12995 3.13724 3.15825 3.16151 3.17132 3.19347 3.20192 3.29107 3.31287 3.31784 3.32358 3.35353 3.35439 3.37491 3.67119 3.68951 3.69863 3.71813 3.73592 3.74588 3.76706 3.88159 3.89772 3.90588 3.91650 3.93184 3.93794 3.97596 4.95891 4.96902 4.98967 5.00857 5.02909 5.04086 5.07815 5.35287 5.37143 5.38138 5.41548 5.43289 5.45110 5.49884 5.62380 5.63728 5.63974 5.64602 5.66269 5.67001 5.68435 49.85234 49.87498 49.88741 49.89715 49.92170 49.93266 49.97924 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.597207 0.304128 0.344995 0.298042 -0.648963 0.353893 -0.747865 0.312037 0.287447 0.380585 -0.689385 0.374163 -0.602451 0.315391 0.326023 -0.719595 0.342993 0.400978 -0.674453 0.351147 0.288098 0.00000 0.1302 2.2151 -0.3005 2.2392 -47.8415 -48.3155 -36.8873 0.5261 -5.1309 3.7184 -3.4934 -3.9674 7.4608 0.5261 -5.1309 3.7184 -18.6303 15.9759 5.2584 4.9015 44.2173 -6.5916 6.9012 -8.6907 -9.7411 -11.5624 -880.1416 -470.0941 -199.3671 -20.7053 -61.4905 17.3248 4.8592 -4.0403 40.5134 -233.0451 -227.4571 -114.0358 -9.5171 -20.6299 2.9336 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF12 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3228369 RMSD=2.873e-09 PG=C01 [X(H14O7)] 0 -2.3154610813 0.9740291579 -0.3554700462 0 -1.5682332793 1.5948144799 -0.3787520065 0 -2.425316459 0.7843954555 0.5957570933 0 3.745458289 -1.30569942 0.0715379302 0 -1.9035154938 0.2908048251 2.3428513347 0 -1.0521274294 -0.1609734873 2.1894906238 0 -0.9856298601 -1.1443045608 -1.2757267232 0 -1.5043547977 -1.8556878181 -1.6618837259 0 -2.3613502636 -0.1991445226 3.0308818367 0 -1.6123702809 -0.4061209011 -1.0468812021 0 2.786323017 -1.2701484819 0.0568403622 0 2.5131054563 -0.8131376166 -0.7719458049 0 1.5360415371 0.0508843778 -1.9789856059 0 1.2949602511 0.8935577913 -1.5609991988 0 0.6925990277 -0.4333378878 -2.0074363123 0 0.366248668 -0.6595829791 1.1246394789 0 -0.0728634157 -1.0732529794 0.3550474587 0 1.2959964176 -0.9583395763 1.0647477975 0 0.3923465649 1.8616821941 -0.0386620294 0 0.4607262812 1.062300186 0.5299571117 0 0.7289935876 2.5999329159 0.4778420321 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.3155,.974,-.3555;-1.5682,1.5948,-.3788;-2.4253,.7844,.5958;3.7455,-1.3057,.0715;-1.9035,.2908,2.3429;-1.0521,-.161,2.1895;-.9856,-1.1443,-1.2757;-1.5044,-1.8557,-1.6619;-2.3613,-.1991,3.0309;-1.6124,-.4061,-1.0469;2.7863,-1.2701,.0568;2.5131,-.8131,-.7719;1.536,.0509,-1.979;1.295,.8936,-1.561;.6926,-.4333,-2.0074;.3662,-.6596,1.1246;-.0729,-1.0733,.355;1.296,-.9583,1.0647;.3923,1.8617,-.0387;.4607,1.0623,.53;.729,2.5999,.4778; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-solo/ CONF12 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 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 5.6000000 1.0000000 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 441 A 399 A 399 560 441 35 35 396.3768318838 21 21 21 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) -0.0193107477 0.000000 0.971733 0.000000 0.976147 1.530045 0.000000 6.489549 6.070507 6.536189 0.000000 2.813793 3.036442 1.888980 6.294330 0.000000 3.059586 3.153574 2.306373 5.367770 0.975953 0.000000 2.665082 2.940538 3.048776 4.921825 3.999520 3.602651 0.000000 3.220545 3.681912 3.593766 5.555878 4.561213 4.231980 0.961384 0.000000 3.584107 3.933564 2.627028 6.875703 0.960754 1.556747 4.618746 5.049814 0.000000 1.696231 2.109997 2.185514 5.546749 3.472860 3.293641 0.995032 1.578334 4.151140 0.000000 5.588786 5.230671 5.627856 0.959906 5.445825 4.529036 4.002399 4.659054 6.040738 4.616627 0.000000 5.165508 4.755014 5.367563 1.572506 5.516085 4.680418 3.550298 4.244866 6.212794 4.154612 0.985085 0.000000 4.280429 3.818506 4.781181 3.305524 5.528688 4.911181 2.877825 3.602719 6.352240 3.315142 2.730003 1.777114 0.000000 3.807219 3.176058 4.301624 3.675167 5.082677 4.548300 3.071702 3.924881 5.970593 3.225841 3.085967 2.240378 0.971046 0.000000 3.709191 3.446357 4.240388 3.795141 5.117538 4.553290 1.964007 2.639904 5.896279 2.497257 3.056987 2.232695 0.972973 1.524073 0.000000 3.471452 3.329371 3.187103 3.597992 2.745743 1.842365 2.797193 3.562939 3.359399 2.948674 2.714727 2.868729 3.392001 3.238427 3.157149 0.000000 3.118564 3.145342 3.007131 3.835882 3.027095 2.270769 1.870191 2.594105 3.627854 2.186447 2.881431 2.832845 3.049585 3.067657 2.564518 0.977862 0.000000 4.335169 4.099524 4.135849 2.665894 3.664804 2.722962 3.273870 4.010202 4.221166 3.636278 1.825972 2.208140 3.215660 3.213109 3.174591 0.978403 1.546175 0.000000 2.867144 2.007674 3.082573 4.613871 3.662000 3.338009 3.530595 4.477853 4.609984 3.190349 3.943172 3.491416 2.889962 2.017297 3.038641 2.776820 2.997544 3.160161 0.000000 2.915303 2.286045 2.900139 4.075173 3.077569 2.557181 3.197115 4.144920 3.976177 2.990052 3.327545 3.069931 2.911024 2.257547 2.954499 1.824131 2.208144 2.250925 0.983369 0.000000 3.550588 2.649767 3.641394 4.951576 3.967422 3.704691 4.475964 5.423913 4.889077 4.104038 4.403110 4.048960 3.631112 2.718255 3.921564 3.342809 3.761695 3.650651 0.961833 1.561729 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:2.1459,-1.3225,.0986;1.6378,-1.2439,.9231;2.5658,-.4463,.0046;-3.6302,1.6347,.0212;2.6605,1.439,-.0649;1.7316,1.6915,-.2257;.0627,-1.2092,-1.5597;.1854,-1.5632,-2.4451;3.207,2.0314,-.5878;.8969,-1.3868,-1.0473;-2.7797,1.2931,-.2641;-2.7442,.3366,-.0311;-2.1296,-1.2971,.3026;-1.5348,-1.1989,1.0639;-1.5214,-1.4878,-.4325;-.0667,1.3133,-.3577;-.0871,.5647,-.9866;-.9886,1.6404,-.3377;.1086,-.3445,1.863;.0635,.3888,1.2094;.2046,.0612,2.7298; 1.6325756 0.9146139 0.8098395 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= 399 RedAO= T EigKep= 1.84D-04 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 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= 441 441 441 441 441 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.328550378574 -535.344421056542 -0.015870677968 -535.344530298609 -0.000109242067 -535.344592492131 -0.000062193522 -535.344604814670 -0.000012322539 -535.344605094586 -0.000000279916 -535.344605119955 -0.000000025369 -535.344605124962 -0.000000005007 -535.344605125005 -0.000000000043 -535.344605125 9 5.335435560770e+02 -2.059111484317e+03 5.938658019792e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223832 LenY= 11324028910 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT511S Mon Apr 24 05:50:39 2023 -19.14080 -19.13783 -19.13197 -19.13073 -19.12193 -19.11897 -19.11593 -1.03723 -1.02556 -1.02127 -1.01759 -1.00931 -1.00284 -0.99656 -0.56208 -0.55264 -0.55149 -0.53947 -0.52841 -0.52423 -0.52118 -0.44892 -0.41824 -0.41501 -0.41335 -0.39393 -0.38771 -0.36624 -0.33862 -0.33718 -0.33452 -0.32962 -0.31839 -0.31527 -0.31182 -0.00349 0.02892 0.03133 0.03789 0.07567 0.08564 0.09236 0.11236 0.11536 0.11861 0.13434 0.14300 0.15602 0.16409 0.17439 0.17545 0.18140 0.18178 0.18872 0.19928 0.20807 0.21264 0.21754 0.22631 0.22959 0.23494 0.24163 0.24903 0.24973 0.25104 0.26009 0.26692 0.28018 0.28462 0.30410 0.33565 0.35628 0.36884 0.39364 0.42948 0.44552 0.45982 0.47561 0.48897 0.49184 0.50038 0.50749 0.51294 0.52375 0.53043 0.54036 0.55541 0.55884 0.56516 0.56896 0.58036 0.59517 0.60150 0.61636 0.63770 0.67107 0.67879 0.70500 0.72143 0.73388 0.74789 0.74969 0.76005 0.77620 0.78010 0.79284 0.80631 0.81161 0.82845 0.83868 0.85322 0.86039 0.86824 0.88765 0.89977 0.91198 0.91399 0.91845 0.93705 0.94272 0.95081 0.96084 0.97020 0.97802 0.98737 1.00273 1.01382 1.02383 1.03033 1.03912 1.05085 1.05287 1.05489 1.07463 1.09130 1.10568 1.12034 1.12682 1.13297 1.14608 1.15806 1.17736 1.18103 1.18607 1.20549 1.20855 1.22652 1.23774 1.24609 1.26214 1.28840 1.29345 1.30130 1.30849 1.32597 1.33143 1.35837 1.37501 1.37997 1.38925 1.41875 1.44124 1.44748 1.45522 1.47753 1.48296 1.50928 1.51658 1.52583 1.54872 1.55653 1.58985 1.59451 1.60862 1.62212 1.65914 1.69110 1.71517 1.73654 1.75856 1.80711 1.85396 1.86890 1.93584 1.95112 1.96947 1.99133 1.99541 2.04140 2.06842 2.08162 2.13731 2.18846 2.22339 2.25322 2.32907 2.65966 2.67942 2.68888 2.71333 2.72932 2.75082 2.78843 2.81415 2.83854 2.85423 2.87942 2.91129 2.97911 3.01809 3.09080 3.10210 3.12660 3.15461 3.18049 3.21512 3.23973 3.24869 3.26913 3.27530 3.29802 3.31294 3.32679 3.33793 3.34107 3.36311 3.38651 3.39961 3.41244 3.42847 3.42971 3.43878 3.45038 3.45942 3.47399 3.47873 3.49495 3.50068 3.51770 3.53464 3.54419 3.56625 3.58153 3.59553 3.64007 3.77491 3.78572 3.81564 3.85143 3.87382 3.91326 3.93397 4.00503 4.00891 4.04140 4.06400 4.10916 4.12081 4.12859 4.14941 4.16687 4.17759 4.19130 4.24372 4.27694 4.29687 4.30229 4.34666 4.36594 4.37390 4.39156 4.41665 4.44845 4.62314 4.63177 4.64019 4.65210 4.67811 4.69427 4.71151 4.80351 4.81361 4.84198 4.85604 4.86250 4.88256 4.92484 5.03346 5.04441 5.04972 5.05592 5.06428 5.09408 5.11445 5.14612 5.15835 5.16992 5.18149 5.20683 5.22271 5.23716 5.24302 5.26695 5.27141 5.27482 5.28633 5.29213 5.30307 5.31473 5.32419 5.34173 5.35165 5.36547 5.38862 5.39638 5.41421 5.42488 5.44601 5.46663 5.46898 5.47659 5.48449 5.49522 5.52638 5.53317 5.54576 5.59089 5.61256 5.61370 5.61945 5.62909 5.63655 5.65524 5.73854 5.74183 5.75192 5.77650 5.78446 5.78771 5.82385 5.82909 5.84955 5.85655 6.92089 6.94810 6.95574 6.96787 6.99060 7.01252 7.02257 7.03058 7.04948 7.05765 7.07538 7.08676 7.09528 7.15287 14.33264 14.33718 14.34110 14.34991 14.36129 14.37569 14.38893 14.39552 14.39994 14.40939 14.41866 14.42373 14.42629 14.43412 14.44377 14.45167 14.46196 14.48655 14.51069 14.51559 14.53663 14.66167 14.66706 14.67500 14.68092 14.69336 14.69539 14.70255 15.04336 15.05358 15.07093 15.08692 15.09409 15.10164 15.11170 49.98298 49.99140 50.00350 50.02405 50.05210 50.05332 50.08863 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.601911 0.280502 0.338886 0.240699 -0.622020 0.367321 -0.694702 0.259624 0.240533 0.427368 -0.668237 0.413694 -0.596804 0.292673 0.302159 -0.603966 0.302723 0.334901 -0.636126 0.376143 0.246540 -0.00000 0.1641 2.0328 -0.2781 2.0583 -47.2285 -47.8071 -36.9101 0.4207 -4.7665 3.5185 -3.2466 -3.8252 7.0718 0.4207 -4.7665 3.5185 -16.7466 15.1595 5.2998 4.4997 42.1392 -6.3981 6.5295 -8.8116 -9.3910 -10.7657 -874.8893 -468.1464 -199.7789 -18.8377 -59.3084 14.4439 4.4893 -3.3842 39.1897 -229.2898 -226.7919 -113.8006 -9.3654 -19.6678 2.9880 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF12 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3446051 RMSD=3.967e-09 Dipole=0.1734,-0.2777977,0.7406087 Quadrupole=0.8336976,1.3416064,-2.175304,5.7300567,0.8105411,1.7815662 PG=C01 [X(H14O7)] 0 -2.3154610813 0.9740291579 -0.3554700462 0 -1.5682332793 1.5948144799 -0.3787520065 0 -2.425316459 0.7843954555 0.5957570933 0 3.745458289 -1.30569942 0.0715379302 0 -1.9035154938 0.2908048251 2.3428513347 0 -1.0521274294 -0.1609734873 2.1894906238 0 -0.9856298601 -1.1443045608 -1.2757267232 0 -1.5043547977 -1.8556878181 -1.6618837259 0 -2.3613502636 -0.1991445226 3.0308818367 0 -1.6123702809 -0.4061209011 -1.0468812021 0 2.786323017 -1.2701484819 0.0568403622 0 2.5131054563 -0.8131376166 -0.7719458049 0 1.5360415371 0.0508843778 -1.9789856059 0 1.2949602511 0.8935577913 -1.5609991988 0 0.6925990277 -0.4333378878 -2.0074363123 0 0.366248668 -0.6595829791 1.1246394789 0 -0.0728634157 -1.0732529794 0.3550474587 0 1.2959964176 -0.9583395763 1.0647477975 0 0.3923465649 1.8616821941 -0.0386620294 0 0.4607262812 1.062300186 0.5299571117 0 0.7289935876 2.5999329159 0.4778420321